Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.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 0.77979 0.72163 -0.00136 C 0.75574 -0.69374 -0.00141 C 1.97503 -1.39806 -0.00016 C 3.19678 -0.72729 0.00104 C 3.22086 0.67099 0.0011 C 2.02297 1.38337 -0.00004 H 1.95971 -2.48767 -0.00018 H 4.12847 -1.29018 0.00192 H 4.17146 1.20143 0.00204 H 2.04383 2.47295 0.00003 C -0.48203 -1.4894 -0.00258 H -0.65958 -2.07193 -0.90315 H -0.65885 -2.07565 0.89571 C -0.42918 1.55254 -0.00248 H -0.62137 2.1227 0.8981 H -0.62216 2.11921 -0.90508 S -1.96175 0.3563 -0.67953 O -2.62809 0.35728 0.57985 O -2.63299 0.35743 -1.93633 Add virtual bond connecting atoms S17 and C14 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4083 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.467 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4081 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4714 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3938 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3937 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0587 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4248 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9991 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.5269 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 117.474 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0397 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 123.7067 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 117.2536 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2197 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.2075 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5728 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7538 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0938 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1524 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7533 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.1482 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0985 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2344 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.1228 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.6427 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 115.3271 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 115.3252 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.6517 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 116.3451 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 116.3479 calculate D2E/DX2 analytically ! ! A24 A(1,14,17) 106.5374 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 112.6994 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 116.5678 calculate D2E/DX2 analytically ! ! A27 A(16,14,17) 84.1056 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 93.271 calculate D2E/DX2 analytically ! ! A29 A(14,17,19) 129.8176 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 124.0106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.993 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.9944 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0054 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9984 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 179.9991 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -0.0047 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 111.8685 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -111.5955 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) -20.019 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -68.1249 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 68.4111 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) 159.9876 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9994 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -179.9984 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) 0.0049 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 113.6104 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -113.891 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) -66.3954 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 66.1032 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.0046 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -179.9955 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -179.9986 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) 0.0012 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.9999 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.9998 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0047 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.9991 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9951 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0011 calculate D2E/DX2 analytically ! ! D35 D(1,14,17,18) 112.671 calculate D2E/DX2 analytically ! ! D36 D(1,14,17,19) -106.3361 calculate D2E/DX2 analytically ! ! D37 D(15,14,17,18) -19.0927 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,19) 121.9002 calculate D2E/DX2 analytically ! ! D39 D(16,14,17,18) -131.5578 calculate D2E/DX2 analytically ! ! D40 D(16,14,17,19) 9.435 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779786 0.721631 -0.001360 2 6 0 0.755744 -0.693742 -0.001409 3 6 0 1.975025 -1.398058 -0.000158 4 6 0 3.196783 -0.727294 0.001038 5 6 0 3.220857 0.670989 0.001102 6 6 0 2.022970 1.383365 -0.000038 7 1 0 1.959709 -2.487671 -0.000182 8 1 0 4.128470 -1.290183 0.001921 9 1 0 4.171461 1.201433 0.002035 10 1 0 2.043833 2.472949 0.000029 11 6 0 -0.482025 -1.489400 -0.002579 12 1 0 -0.659580 -2.071925 -0.903149 13 1 0 -0.658845 -2.075650 0.895711 14 6 0 -0.429184 1.552536 -0.002478 15 1 0 -0.621372 2.122700 0.898097 16 1 0 -0.622158 2.119213 -0.905084 17 16 0 -1.961748 0.356299 -0.679535 18 8 0 -2.628088 0.357275 0.579851 19 8 0 -2.632985 0.357434 -1.936329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415577 0.000000 3 C 2.433450 1.408087 0.000000 4 C 2.818025 2.441271 1.393778 0.000000 5 C 2.441597 2.817673 2.415172 1.398490 0.000000 6 C 1.408332 2.433154 2.781836 2.415102 1.393705 7 H 3.419333 2.160489 1.089721 2.151576 3.401122 8 H 3.906545 3.425060 2.156146 1.088524 2.161008 9 H 3.425446 3.906254 3.403188 2.161015 1.088586 10 H 2.159845 3.418641 3.871618 3.401595 2.152312 11 C 2.545747 1.471443 2.458748 3.756920 4.287030 12 H 3.269396 2.171558 2.865420 4.182956 4.837255 13 H 3.270960 2.171533 2.863387 4.181432 4.836987 14 C 1.466974 2.539650 3.806078 4.283138 3.754988 15 H 2.176065 3.261580 4.465857 4.848246 4.204139 16 H 2.176097 3.260055 4.464913 4.848502 4.205626 17 S 2.847700 2.991188 4.363199 5.314866 5.236573 18 O 3.476229 3.590657 4.960469 5.953187 5.885875 19 O 3.940019 4.041333 5.297572 6.238287 6.174093 6 7 8 9 10 6 C 0.000000 7 H 3.871553 0.000000 8 H 3.403086 2.477399 0.000000 9 H 2.156181 4.301318 2.491987 0.000000 10 H 1.089784 4.961333 4.301962 2.478620 0.000000 11 C 3.811533 2.637919 4.614799 5.375457 4.698955 12 H 4.466622 2.801583 4.935149 5.905352 5.364704 13 H 4.467581 2.798073 4.932971 5.905064 5.366234 14 C 2.457984 4.693622 5.371525 4.614025 2.638746 15 H 2.888911 5.359515 5.917086 4.962148 2.834170 16 H 2.890897 5.358009 5.917356 4.964269 2.837581 17 S 4.170678 4.891576 6.345553 6.228567 4.581124 18 O 4.798070 5.429368 6.978481 6.876070 5.161310 19 O 5.145840 5.739000 7.224177 7.125312 5.486120 11 12 13 14 15 11 C 0.000000 12 H 1.087146 0.000000 13 H 1.087143 1.798864 0.000000 14 C 3.042395 3.741792 3.744759 0.000000 15 H 3.725306 4.565175 4.198518 1.083078 0.000000 16 H 3.722397 4.191306 4.565204 1.083079 1.803185 17 S 2.460580 2.764402 3.177000 2.058675 2.721342 18 O 2.890505 3.460539 3.145920 2.569618 2.691638 19 O 3.431736 3.295993 4.223455 3.166194 3.898297 16 17 18 19 16 H 0.000000 17 S 2.225588 0.000000 18 O 3.055031 1.424803 0.000000 19 O 2.865442 1.424813 2.516185 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 0.722993 -0.654088 -0.152619 2 6 0 0.823755 0.757721 -0.130226 3 6 0 2.088965 1.349950 0.046455 4 6 0 3.235665 0.572432 0.198655 5 6 0 3.136440 -0.822359 0.176560 6 6 0 1.891645 -1.424532 0.002522 7 1 0 2.169688 2.436533 0.064113 8 1 0 4.204610 1.049572 0.334181 9 1 0 4.027892 -1.435830 0.294824 10 1 0 1.816404 -2.511583 -0.014427 11 6 0 -0.327754 1.661063 -0.282361 12 1 0 -0.574685 2.251802 0.596240 13 1 0 -0.328002 2.266116 -1.185572 14 6 0 -0.543159 -1.373318 -0.330325 15 1 0 -0.659974 -1.918616 -1.258798 16 1 0 -0.906663 -1.925769 0.527418 17 16 0 -2.042606 -0.048610 0.154393 18 8 0 -2.528217 0.017593 -1.183465 19 8 0 -2.876642 0.002948 1.308437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247954 0.6106215 0.5439973 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2077482801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455466540590E-01 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -V/T= 1.0013 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=1.44D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=5.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.92D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.63D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.94D-06 Max=2.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.43D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.61D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.40D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=7.27D-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 -- -1.19343 -1.10779 -1.09780 -1.00513 -0.98523 Alpha occ. eigenvalues -- -0.89637 -0.85364 -0.78198 -0.74731 -0.72645 Alpha occ. eigenvalues -- -0.63146 -0.59340 -0.58457 -0.57967 -0.55743 Alpha occ. eigenvalues -- -0.55047 -0.53528 -0.53144 -0.52445 -0.51882 Alpha occ. eigenvalues -- -0.46993 -0.46123 -0.45587 -0.45305 -0.44652 Alpha occ. eigenvalues -- -0.39741 -0.36027 -0.34859 -0.31942 Alpha virt. eigenvalues -- -0.06874 0.00216 0.00535 0.01760 0.06425 Alpha virt. eigenvalues -- 0.08812 0.10859 0.13215 0.14773 0.16276 Alpha virt. eigenvalues -- 0.17200 0.17703 0.17735 0.18107 0.18385 Alpha virt. eigenvalues -- 0.20102 0.20851 0.21208 0.21363 0.21935 Alpha virt. eigenvalues -- 0.22209 0.22472 0.23830 0.26496 0.27116 Alpha virt. eigenvalues -- 0.27368 0.29078 0.31460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945633 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.188170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126179 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159458 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153293 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853638 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.531999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850720 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.818148 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.505051 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.797526 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854022 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.167145 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.768929 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.724150 Mulliken charges: 1 1 C -0.008523 2 C 0.054367 3 C -0.188170 4 C -0.126179 5 C -0.159458 6 C -0.153293 7 H 0.154614 8 H 0.146362 9 H 0.148915 10 H 0.149053 11 C -0.531999 12 H 0.149280 13 H 0.181852 14 C -0.505051 15 H 0.202474 16 H 0.145978 17 S 1.832855 18 O -0.768929 19 O -0.724150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008523 2 C 0.054367 3 C -0.033556 4 C 0.020183 5 C -0.010542 6 C -0.004241 11 C -0.200866 14 C -0.156598 17 S 1.832855 18 O -0.768929 19 O -0.724150 APT charges: 1 1 C -0.008523 2 C 0.054367 3 C -0.188170 4 C -0.126179 5 C -0.159458 6 C -0.153293 7 H 0.154614 8 H 0.146362 9 H 0.148915 10 H 0.149053 11 C -0.531999 12 H 0.149280 13 H 0.181852 14 C -0.505051 15 H 0.202474 16 H 0.145978 17 S 1.832855 18 O -0.768929 19 O -0.724150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008523 2 C 0.054367 3 C -0.033556 4 C 0.020183 5 C -0.010542 6 C -0.004241 11 C -0.200866 14 C -0.156598 17 S 1.832855 18 O -0.768929 19 O -0.724150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2387 Y= -1.0460 Z= 1.5462 Tot= 3.7382 N-N= 3.332077482801D+02 E-N=-5.946809439119D+02 KE=-3.421464606953D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.981 12.237 114.182 -7.965 -2.435 46.354 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 0.002534707 -0.002240597 0.001611274 2 6 -0.008971577 -0.003275065 0.001957487 3 6 0.001649272 0.000341882 -0.000209969 4 6 -0.000308921 -0.000017193 -0.000055705 5 6 0.000145385 0.000311091 -0.000053109 6 6 -0.000734996 0.000516848 -0.000074330 7 1 -0.000143462 0.000016442 0.000194278 8 1 0.000119842 -0.000042911 0.000070936 9 1 -0.000131637 -0.000019003 0.000069879 10 1 0.000251945 -0.000035615 0.000233134 11 6 -0.014658572 0.038951620 -0.038311878 12 1 -0.000481078 0.000345518 0.003969251 13 1 -0.012033773 0.013164909 -0.001497594 14 6 -0.034922670 -0.026033144 -0.052303451 15 1 -0.007920891 -0.007055713 0.003667632 16 1 0.017894434 0.022829624 -0.001902860 17 16 0.064116095 -0.045101159 0.088853897 18 8 -0.020590234 0.001246134 -0.003126446 19 8 0.014186132 0.006096333 -0.003092426 ------------------------------------------------------------------- Cartesian Forces: Max 0.088853897 RMS 0.020509660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156622343 RMS 0.037298742 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.40100 -0.00609 -0.00115 0.00259 0.01104 Eigenvalues --- 0.01235 0.01315 0.01591 0.01873 0.02019 Eigenvalues --- 0.02713 0.02997 0.03102 0.03770 0.04413 Eigenvalues --- 0.04527 0.06713 0.07700 0.08898 0.09625 Eigenvalues --- 0.10439 0.10912 0.11089 0.11213 0.11473 Eigenvalues --- 0.11911 0.12873 0.15318 0.15589 0.16424 Eigenvalues --- 0.19640 0.19965 0.25745 0.25763 0.26113 Eigenvalues --- 0.26469 0.26681 0.27176 0.27750 0.28173 Eigenvalues --- 0.29255 0.38705 0.42051 0.47251 0.49530 Eigenvalues --- 0.51418 0.52724 0.53593 0.54837 0.60204 Eigenvalues --- 0.69281 Eigenvectors required to have negative eigenvalues: A24 A2 D11 A27 A3 1 0.38603 0.36020 -0.30121 -0.29279 -0.28768 D14 A5 A6 A22 D21 1 -0.27061 0.19874 -0.18105 -0.17163 -0.17141 RFO step: Lambda0=1.696472007D-01 Lambda=-8.79806536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.13007485 RMS(Int)= 0.00872366 Iteration 2 RMS(Cart)= 0.01207138 RMS(Int)= 0.00180015 Iteration 3 RMS(Cart)= 0.00007777 RMS(Int)= 0.00179926 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00179926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.06653 0.00000 -0.01666 -0.01613 2.65893 R2 2.66136 -0.01093 0.00000 0.01102 0.01128 2.67264 R3 2.77218 -0.05422 0.00000 -0.00049 -0.00049 2.77169 R4 2.66090 -0.00526 0.00000 0.01201 0.01220 2.67310 R5 2.78062 -0.00548 0.00000 -0.05280 -0.05280 2.72783 R6 2.63386 0.01086 0.00000 -0.00497 -0.00528 2.62858 R7 2.05927 -0.00001 0.00000 0.00053 0.00053 2.05980 R8 2.64276 0.01765 0.00000 0.00505 0.00456 2.64732 R9 2.05701 0.00012 0.00000 0.00028 0.00028 2.05730 R10 2.63372 0.00632 0.00000 -0.00548 -0.00566 2.62806 R11 2.05713 -0.00012 0.00000 -0.00089 -0.00089 2.05624 R12 2.05939 -0.00003 0.00000 -0.00057 -0.00057 2.05882 R13 2.05441 -0.00339 0.00000 -0.02547 -0.02547 2.02893 R14 2.05440 -0.00638 0.00000 -0.01302 -0.01302 2.04139 R15 2.04672 0.00074 0.00000 0.00770 0.00770 2.05442 R16 2.04672 0.01034 0.00000 0.02964 0.02964 2.07637 R17 3.89033 -0.04820 0.00000 -0.17146 -0.17146 3.71887 R18 2.69249 0.00687 0.00000 -0.00771 -0.00771 2.68478 R19 2.69251 -0.00395 0.00000 -0.00600 -0.00600 2.68651 A1 2.07693 0.03768 0.00000 0.01224 0.01087 2.08780 A2 2.15595 -0.15508 0.00000 0.04709 0.04320 2.19915 A3 2.05031 0.11741 0.00000 -0.05934 -0.06206 1.98825 A4 2.07763 0.00892 0.00000 -0.01454 -0.01483 2.06280 A5 2.15909 -0.09545 0.00000 -0.00086 -0.00303 2.15606 A6 2.04646 0.08653 0.00000 0.01540 0.01287 2.05933 A7 2.11568 -0.02055 0.00000 0.00829 0.00866 2.12434 A8 2.08056 0.01013 0.00000 -0.00804 -0.00826 2.07231 A9 2.08694 0.01042 0.00000 -0.00025 -0.00049 2.08645 A10 2.09010 0.00403 0.00000 0.00117 0.00078 2.09088 A11 2.09603 -0.00199 0.00000 -0.00042 -0.00031 2.09572 A12 2.09705 -0.00204 0.00000 -0.00075 -0.00065 2.09641 A13 2.09009 -0.00059 0.00000 -0.00586 -0.00608 2.08401 A14 2.09698 0.00034 0.00000 0.00167 0.00178 2.09876 A15 2.09611 0.00024 0.00000 0.00419 0.00429 2.10040 A16 2.11594 -0.02949 0.00000 -0.00131 -0.00087 2.11507 A17 2.07909 0.01500 0.00000 0.00325 0.00300 2.08208 A18 2.08816 0.01448 0.00000 -0.00194 -0.00225 2.08591 A19 2.01284 0.00289 0.00000 0.07341 0.06790 2.08074 A20 2.01280 0.01214 0.00000 0.03899 0.03342 2.04623 A21 1.94869 -0.00128 0.00000 0.02982 0.02300 1.97169 A22 2.03061 0.06033 0.00000 -0.03540 -0.04016 1.99045 A23 2.03065 -0.00875 0.00000 -0.01207 -0.01439 2.01626 A24 1.85943 -0.15662 0.00000 0.08977 0.08836 1.94779 A25 1.96697 -0.02018 0.00000 -0.05370 -0.05567 1.91131 A26 2.03449 0.02252 0.00000 0.03687 0.03596 2.07046 A27 1.46792 0.09907 0.00000 0.00161 0.00261 1.47053 A28 1.62789 0.03650 0.00000 0.10935 0.11075 1.73864 A29 2.26574 -0.04070 0.00000 -0.11357 -0.11233 2.15341 A30 2.16439 -0.00567 0.00000 0.01598 0.01773 2.18212 D1 -0.00002 0.01127 0.00000 -0.04716 -0.04775 -0.04777 D2 3.14147 0.02504 0.00000 -0.15681 -0.15711 2.98436 D3 -3.14149 0.00637 0.00000 0.09266 0.09627 -3.04522 D4 0.00000 0.02014 0.00000 -0.01698 -0.01309 -0.01309 D5 0.00009 -0.01020 0.00000 0.05921 0.05929 0.05938 D6 -3.14156 -0.00464 0.00000 0.04277 0.04206 -3.09951 D7 3.14158 -0.00561 0.00000 -0.07216 -0.06807 3.07351 D8 -0.00008 -0.00005 0.00000 -0.08861 -0.08530 -0.08538 D9 1.95247 -0.00249 0.00000 -0.00132 -0.00252 1.94996 D10 -1.94771 0.02789 0.00000 -0.14998 -0.14817 -2.09588 D11 -0.34940 0.06106 0.00000 -0.10666 -0.10588 -0.45528 D12 -1.18900 -0.00732 0.00000 0.13651 0.13440 -1.05461 D13 1.19400 0.02306 0.00000 -0.01215 -0.01126 1.18274 D14 2.79231 0.05623 0.00000 0.03118 0.03103 2.82334 D15 -0.00007 -0.00496 0.00000 0.00605 0.00689 0.00683 D16 3.14158 0.00035 0.00000 -0.00744 -0.00732 3.13426 D17 -3.14156 -0.01784 0.00000 0.10866 0.11011 -3.03146 D18 0.00009 -0.01253 0.00000 0.09516 0.09589 0.09597 D19 1.98288 -0.00618 0.00000 -0.11443 -0.11553 1.86735 D20 -1.98777 0.00801 0.00000 0.05247 0.05489 -1.93288 D21 -1.15882 0.00736 0.00000 -0.22226 -0.22469 -1.38350 D22 1.15372 0.02155 0.00000 -0.05537 -0.05427 1.09945 D23 0.00008 -0.00279 0.00000 0.02469 0.02429 0.02438 D24 -3.14151 0.00166 0.00000 0.00426 0.00392 -3.13760 D25 -3.14157 -0.00812 0.00000 0.03823 0.03862 -3.10294 D26 0.00002 -0.00367 0.00000 0.01780 0.01825 0.01827 D27 -0.00001 0.00406 0.00000 -0.01344 -0.01375 -0.01376 D28 3.14159 0.00296 0.00000 -0.02153 -0.02099 3.12060 D29 3.14159 -0.00039 0.00000 0.00701 0.00663 -3.13496 D30 0.00000 -0.00149 0.00000 -0.00108 -0.00061 -0.00061 D31 -0.00008 0.00250 0.00000 -0.02887 -0.02790 -0.02798 D32 3.14158 -0.00309 0.00000 -0.01234 -0.01063 3.13095 D33 3.14151 0.00359 0.00000 -0.02078 -0.02065 3.12086 D34 -0.00002 -0.00199 0.00000 -0.00426 -0.00338 -0.00340 D35 1.96648 -0.00897 0.00000 -0.03630 -0.03496 1.93152 D36 -1.85592 -0.01338 0.00000 0.01649 0.01713 -1.83879 D37 -0.33323 0.03401 0.00000 -0.10181 -0.10321 -0.43644 D38 2.12756 0.02960 0.00000 -0.04903 -0.05112 2.07644 D39 -2.29612 0.00513 0.00000 -0.04586 -0.04477 -2.34088 D40 0.16467 0.00072 0.00000 0.00692 0.00733 0.17200 Item Value Threshold Converged? Maximum Force 0.156622 0.000450 NO RMS Force 0.037299 0.000300 NO Maximum Displacement 0.772791 0.001800 NO RMS Displacement 0.128066 0.001200 NO Predicted change in Energy= 2.524521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753036 0.622306 -0.100171 2 6 0 0.779102 -0.783868 -0.058120 3 6 0 2.037673 -1.427713 -0.009151 4 6 0 3.227479 -0.707323 0.006067 5 6 0 3.193474 0.693159 0.002053 6 6 0 1.966186 1.346265 -0.033831 7 1 0 2.068061 -2.516562 0.030670 8 1 0 4.181616 -1.230455 0.040243 9 1 0 4.119259 1.264055 0.033603 10 1 0 1.937361 2.435342 -0.026924 11 6 0 -0.404764 -1.599920 0.069247 12 1 0 -0.756302 -2.150020 -0.783144 13 1 0 -0.541000 -2.131709 0.999619 14 6 0 -0.446178 1.464584 -0.039320 15 1 0 -0.531608 2.048319 0.873835 16 1 0 -0.611539 2.116352 -0.908308 17 16 0 -2.035461 0.511145 -0.701073 18 8 0 -2.747676 0.361566 0.519105 19 8 0 -2.630065 0.766378 -1.966917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407043 0.000000 3 C 2.420982 1.414544 0.000000 4 C 2.811061 2.450414 1.390982 0.000000 5 C 2.443605 2.830975 2.415388 1.400901 0.000000 6 C 1.414302 2.438693 2.775009 2.410327 1.390709 7 H 3.405715 2.161372 1.090000 2.149000 3.401423 8 H 3.899691 3.433105 2.153565 1.088674 2.162908 9 H 3.429459 3.919062 3.403005 2.163876 1.088115 10 H 2.166816 3.421381 3.864398 3.397328 2.147990 11 C 2.511472 1.443504 2.449755 3.740844 4.267323 12 H 3.229604 2.179334 2.987824 4.309842 4.929597 13 H 3.235532 2.162905 2.857058 4.149392 4.787621 14 C 1.466714 2.560703 3.812585 4.267903 3.720735 15 H 2.152327 3.256958 4.411764 4.741025 4.058657 16 H 2.178836 3.326857 4.515219 4.852554 4.163215 17 S 2.854673 3.164209 4.563809 5.448234 5.279136 18 O 3.564614 3.752782 5.136160 6.091651 5.972818 19 O 3.866635 4.203473 5.516762 6.354155 6.147830 6 7 8 9 10 6 C 0.000000 7 H 3.864708 0.000000 8 H 3.398985 2.474121 0.000000 9 H 2.155697 4.301219 2.495297 0.000000 10 H 1.089480 4.953963 4.298751 2.477147 0.000000 11 C 3.783125 2.637534 4.601329 5.354476 4.666705 12 H 4.494154 2.962039 5.089853 6.007835 5.371521 13 H 4.410250 2.809657 4.902628 5.846573 5.296604 14 C 2.415269 4.709120 5.355934 4.570420 2.573671 15 H 2.748765 5.320464 5.801698 4.790785 2.656494 16 H 2.828853 5.433767 5.922432 4.898373 2.715784 17 S 4.141958 5.151830 6.498828 6.243974 4.465459 18 O 4.847253 5.631475 7.125933 6.942982 5.152501 19 O 5.019822 6.069632 7.376654 7.057134 5.235494 11 12 13 14 15 11 C 0.000000 12 H 1.073666 0.000000 13 H 1.080255 1.795810 0.000000 14 C 3.066706 3.703351 3.744557 0.000000 15 H 3.738060 4.519083 4.181930 1.087150 0.000000 16 H 3.848252 4.270661 4.657380 1.098766 1.785231 17 S 2.776538 2.953774 3.480007 1.967939 2.665485 18 O 3.088533 3.459694 3.364036 2.612543 2.807476 19 O 3.833705 3.663015 4.643644 2.995411 3.757228 16 17 18 19 16 H 0.000000 17 S 2.155734 0.000000 18 O 3.111247 1.420725 0.000000 19 O 2.649062 1.421639 2.521509 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 0.686586 -0.547050 -0.127502 2 6 0 0.917286 0.834940 0.001550 3 6 0 2.248813 1.275907 0.184637 4 6 0 3.314893 0.383592 0.230235 5 6 0 3.082521 -0.987792 0.063406 6 6 0 1.782165 -1.441450 -0.129829 7 1 0 2.438464 2.345154 0.278670 8 1 0 4.328891 0.752022 0.376106 9 1 0 3.913315 -1.690329 0.078234 10 1 0 1.600527 -2.506532 -0.269735 11 6 0 -0.109537 1.834476 -0.172419 12 1 0 -0.494928 2.345471 0.689623 13 1 0 -0.037979 2.470621 -1.042563 14 6 0 -0.599581 -1.181406 -0.435098 15 1 0 -0.638732 -1.651166 -1.414735 16 1 0 -0.975162 -1.882255 0.323212 17 16 0 -2.114271 -0.061770 0.134916 18 8 0 -2.620963 0.317482 -1.137047 19 8 0 -2.909653 -0.345227 1.278628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021414 0.5928171 0.5258387 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6611849726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997712 -0.065545 -0.000378 0.016568 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714297939863E-01 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 1.0021 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 0.004832698 0.007315639 0.009877605 2 6 0.000801085 0.000639663 0.006301813 3 6 0.001362222 -0.001116569 -0.001277357 4 6 -0.000630102 -0.000690305 0.000176545 5 6 -0.000328946 0.000187244 -0.000544751 6 6 0.002460629 -0.002050770 -0.004789468 7 1 -0.000234871 -0.000000297 -0.000349836 8 1 0.000121146 0.000088369 -0.000166094 9 1 -0.000041608 -0.000148811 0.000164615 10 1 0.000247255 -0.000068733 0.000297253 11 6 -0.015249616 0.016814259 -0.028096120 12 1 -0.001878411 0.001270930 0.000255616 13 1 -0.009125889 0.009998850 0.000664834 14 6 -0.037310675 -0.006797948 -0.052335721 15 1 -0.009002050 -0.007127383 0.005344392 16 1 0.021419714 0.019384739 0.000069927 17 16 0.048374981 -0.044634996 0.069233054 18 8 -0.016122302 0.001738972 -0.001626906 19 8 0.010304740 0.005197146 -0.003199402 ------------------------------------------------------------------- Cartesian Forces: Max 0.069233054 RMS 0.016990947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.105468825 RMS 0.025783762 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.40031 -0.00492 -0.00037 0.00608 0.01210 Eigenvalues --- 0.01247 0.01376 0.01596 0.01894 0.02038 Eigenvalues --- 0.02713 0.02996 0.03103 0.03750 0.04419 Eigenvalues --- 0.04622 0.06740 0.07646 0.08900 0.09625 Eigenvalues --- 0.10434 0.10910 0.11071 0.11209 0.11418 Eigenvalues --- 0.11826 0.12923 0.15307 0.15567 0.16412 Eigenvalues --- 0.19605 0.19943 0.25744 0.25763 0.26110 Eigenvalues --- 0.26468 0.26684 0.27167 0.27748 0.28173 Eigenvalues --- 0.29198 0.38742 0.41947 0.47189 0.49524 Eigenvalues --- 0.51408 0.52703 0.53585 0.54811 0.60244 Eigenvalues --- 0.69322 Eigenvectors required to have negative eigenvalues: A24 A2 D11 A27 A3 1 -0.37830 -0.35522 0.30145 0.28594 0.28370 D14 A5 A22 A6 D21 1 0.26452 -0.19646 0.19123 0.18556 0.17916 RFO step: Lambda0=9.447011666D-02 Lambda=-6.07109574D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.14215181 RMS(Int)= 0.01121823 Iteration 2 RMS(Cart)= 0.01239514 RMS(Int)= 0.00149800 Iteration 3 RMS(Cart)= 0.00017445 RMS(Int)= 0.00149305 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00149305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65893 -0.04044 0.00000 -0.00386 -0.00370 2.65523 R2 2.67264 -0.00637 0.00000 0.00827 0.00840 2.68104 R3 2.77169 -0.03223 0.00000 0.00452 0.00452 2.77621 R4 2.67310 -0.00327 0.00000 0.01040 0.01043 2.68353 R5 2.72783 0.00326 0.00000 -0.03811 -0.03811 2.68972 R6 2.62858 0.00664 0.00000 -0.00588 -0.00601 2.62256 R7 2.05980 -0.00002 0.00000 0.00056 0.00056 2.06036 R8 2.64732 0.01214 0.00000 0.00290 0.00273 2.65005 R9 2.05730 0.00006 0.00000 -0.00029 -0.00029 2.05701 R10 2.62806 0.00432 0.00000 -0.00467 -0.00470 2.62336 R11 2.05624 -0.00011 0.00000 -0.00026 -0.00026 2.05598 R12 2.05882 -0.00007 0.00000 0.00151 0.00151 2.06033 R13 2.02893 -0.00024 0.00000 -0.02019 -0.02019 2.00875 R14 2.04139 -0.00320 0.00000 -0.01089 -0.01089 2.03049 R15 2.05442 0.00137 0.00000 0.01525 0.01525 2.06967 R16 2.07637 0.00822 0.00000 0.02060 0.02060 2.09696 R17 3.71887 -0.03776 0.00000 -0.18454 -0.18454 3.53432 R18 2.68478 0.00650 0.00000 -0.00306 -0.00306 2.68172 R19 2.68651 -0.00053 0.00000 -0.00219 -0.00219 2.68431 A1 2.08780 0.02401 0.00000 -0.01660 -0.01708 2.07072 A2 2.19915 -0.10547 0.00000 0.03168 0.03061 2.22976 A3 1.98825 0.08165 0.00000 -0.00578 -0.00695 1.98129 A4 2.06280 0.00629 0.00000 0.00571 0.00584 2.06864 A5 2.15606 -0.06368 0.00000 0.02027 0.01992 2.17598 A6 2.05933 0.05834 0.00000 -0.02246 -0.02286 2.03648 A7 2.12434 -0.01394 0.00000 0.00475 0.00478 2.12912 A8 2.07231 0.00669 0.00000 -0.00633 -0.00636 2.06594 A9 2.08645 0.00731 0.00000 0.00145 0.00141 2.08786 A10 2.09088 0.00304 0.00000 -0.00640 -0.00655 2.08432 A11 2.09572 -0.00136 0.00000 0.00446 0.00454 2.10026 A12 2.09641 -0.00163 0.00000 0.00196 0.00204 2.09844 A13 2.08401 0.00035 0.00000 -0.00117 -0.00122 2.08279 A14 2.09876 -0.00030 0.00000 0.00032 0.00032 2.09908 A15 2.10040 -0.00007 0.00000 0.00091 0.00091 2.10131 A16 2.11507 -0.01946 0.00000 0.01384 0.01411 2.12918 A17 2.08208 0.00996 0.00000 -0.00588 -0.00602 2.07606 A18 2.08591 0.00957 0.00000 -0.00800 -0.00813 2.07778 A19 2.08074 0.00184 0.00000 0.05275 0.04657 2.12731 A20 2.04623 0.00730 0.00000 0.03123 0.02500 2.07123 A21 1.97169 -0.00049 0.00000 0.03222 0.02538 1.99706 A22 1.99045 0.04647 0.00000 -0.05402 -0.05411 1.93634 A23 2.01626 -0.00857 0.00000 0.00052 -0.00484 2.01143 A24 1.94779 -0.10449 0.00000 0.09401 0.09376 2.04155 A25 1.91131 -0.01487 0.00000 -0.03161 -0.03189 1.87942 A26 2.07046 0.01280 0.00000 -0.04468 -0.04356 2.02690 A27 1.47053 0.07308 0.00000 0.06153 0.05964 1.53017 A28 1.73864 0.02935 0.00000 0.10607 0.10708 1.84572 A29 2.15341 -0.03254 0.00000 -0.11264 -0.11168 2.04173 A30 2.18212 -0.00293 0.00000 0.01722 0.01850 2.20063 D1 -0.04777 0.00713 0.00000 -0.01217 -0.01240 -0.06017 D2 2.98436 0.02140 0.00000 0.02483 0.02526 3.00962 D3 -3.04522 -0.00181 0.00000 -0.09476 -0.09533 -3.14055 D4 -0.01309 0.01246 0.00000 -0.05776 -0.05767 -0.07076 D5 0.05938 -0.00494 0.00000 -0.00537 -0.00489 0.05450 D6 -3.09951 -0.00019 0.00000 -0.00810 -0.00758 -3.10709 D7 3.07351 -0.01151 0.00000 0.07084 0.06981 -3.13987 D8 -0.08538 -0.00676 0.00000 0.06811 0.06711 -0.01827 D9 1.94996 0.00035 0.00000 -0.10659 -0.10695 1.84301 D10 -2.09588 0.01517 0.00000 -0.20387 -0.20298 -2.29887 D11 -0.45528 0.04545 0.00000 -0.08290 -0.08204 -0.53732 D12 -1.05461 -0.00503 0.00000 -0.18410 -0.18539 -1.24000 D13 1.18274 0.00979 0.00000 -0.28138 -0.28142 0.90132 D14 2.82334 0.04006 0.00000 -0.16041 -0.16047 2.66286 D15 0.00683 -0.00533 0.00000 0.02173 0.02171 0.02853 D16 3.13426 -0.00065 0.00000 0.01129 0.01132 -3.13760 D17 -3.03146 -0.01120 0.00000 -0.01581 -0.01552 -3.04698 D18 0.09597 -0.00653 0.00000 -0.02625 -0.02591 0.07007 D19 1.86735 -0.00749 0.00000 -0.06851 -0.06980 1.79754 D20 -1.93288 0.00597 0.00000 0.12576 0.12697 -1.80591 D21 -1.38350 0.00372 0.00000 -0.02994 -0.03114 -1.41465 D22 1.09945 0.01719 0.00000 0.16434 0.16563 1.26508 D23 0.02438 -0.00041 0.00000 -0.01250 -0.01220 0.01217 D24 -3.13760 0.00217 0.00000 -0.01103 -0.01092 3.13466 D25 -3.10294 -0.00511 0.00000 -0.00192 -0.00163 -3.10458 D26 0.01827 -0.00254 0.00000 -0.00045 -0.00035 0.01791 D27 -0.01376 0.00341 0.00000 -0.00582 -0.00580 -0.01956 D28 3.12060 0.00105 0.00000 0.00255 0.00235 3.12294 D29 -3.13496 0.00083 0.00000 -0.00732 -0.00711 3.14112 D30 -0.00061 -0.00153 0.00000 0.00105 0.00104 0.00043 D31 -0.02798 -0.00007 0.00000 0.01437 0.01405 -0.01393 D32 3.13095 -0.00483 0.00000 0.01708 0.01673 -3.13551 D33 3.12086 0.00229 0.00000 0.00599 0.00590 3.12676 D34 -0.00340 -0.00247 0.00000 0.00871 0.00858 0.00518 D35 1.93152 -0.00802 0.00000 -0.02949 -0.03121 1.90031 D36 -1.83879 -0.01211 0.00000 0.00867 0.00645 -1.83233 D37 -0.43644 0.02714 0.00000 -0.00424 -0.00447 -0.44091 D38 2.07644 0.02305 0.00000 0.03393 0.03320 2.10964 D39 -2.34088 0.00341 0.00000 0.00215 0.00485 -2.33603 D40 0.17200 -0.00069 0.00000 0.04032 0.04251 0.21451 Item Value Threshold Converged? Maximum Force 0.105469 0.000450 NO RMS Force 0.025784 0.000300 NO Maximum Displacement 0.703878 0.001800 NO RMS Displacement 0.146486 0.001200 NO Predicted change in Energy= 6.728382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710159 0.560610 -0.039805 2 6 0 0.791843 -0.840689 0.023130 3 6 0 2.075819 -1.446853 -0.000253 4 6 0 3.242278 -0.696550 -0.049354 5 6 0 3.160893 0.703375 -0.062149 6 6 0 1.913397 1.312259 -0.049082 7 1 0 2.136117 -2.534546 0.044888 8 1 0 4.212859 -1.189242 -0.059778 9 1 0 4.067016 1.305211 -0.082969 10 1 0 1.855478 2.400886 -0.064916 11 6 0 -0.322282 -1.709932 0.193516 12 1 0 -0.736000 -2.258119 -0.617818 13 1 0 -0.488792 -2.151479 1.158835 14 6 0 -0.500687 1.392476 -0.028844 15 1 0 -0.627170 1.886999 0.940157 16 1 0 -0.544659 2.174658 -0.814728 17 16 0 -2.043974 0.654170 -0.784573 18 8 0 -2.912497 0.379813 0.303662 19 8 0 -2.431146 1.138854 -2.062437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405088 0.000000 3 C 2.428272 1.420062 0.000000 4 C 2.827042 2.455740 1.387801 0.000000 5 C 2.454990 2.829099 2.409294 1.402346 0.000000 6 C 1.418747 2.428637 2.764320 2.408575 1.388221 7 H 3.408889 2.162567 1.090297 2.147255 3.397904 8 H 3.915519 3.439725 2.153333 1.088523 2.165326 9 H 3.438718 3.917001 3.397876 2.165264 1.087979 10 H 2.167718 3.412752 3.854585 3.393753 2.141415 11 C 2.505142 1.423338 2.420258 3.713761 4.245223 12 H 3.220358 2.180419 2.990964 4.311420 4.925950 13 H 3.198383 2.155927 2.901243 4.182992 4.791784 14 C 1.469104 2.580768 3.834187 4.286518 3.726008 15 H 2.123224 3.208554 4.393756 4.756730 4.093288 16 H 2.186372 3.403022 4.543745 4.813577 4.057359 17 S 2.854589 3.305880 4.690645 5.505402 5.254993 18 O 3.643391 3.910302 5.320938 6.258150 6.092994 19 O 3.780635 4.319240 5.590279 6.293564 5.954972 6 7 8 9 10 6 C 0.000000 7 H 3.854392 0.000000 8 H 3.397814 2.476621 0.000000 9 H 2.153897 4.299819 2.498820 0.000000 10 H 1.090282 4.944623 4.294914 2.468143 0.000000 11 C 3.767061 2.597269 4.571956 5.332304 4.659211 12 H 4.482227 2.960515 5.093634 6.004360 5.359831 13 H 4.384867 2.877111 4.951407 5.852023 5.264712 14 C 2.415501 4.730716 5.374359 4.568857 2.563143 15 H 2.786288 5.290304 5.821426 4.839488 2.727232 16 H 2.715140 5.486538 5.875351 4.749627 2.524689 17 S 4.078580 5.322506 6.562884 6.185491 4.332973 18 O 4.927792 5.835149 7.305116 7.051202 5.191741 19 O 4.791526 6.228529 7.319390 6.795004 4.894687 11 12 13 14 15 11 C 0.000000 12 H 1.062983 0.000000 13 H 1.074491 1.796937 0.000000 14 C 3.115479 3.705281 3.737692 0.000000 15 H 3.686236 4.429575 4.046761 1.095223 0.000000 16 H 4.019458 4.441272 4.755369 1.109665 1.780218 17 S 3.083805 3.196878 3.750612 1.870283 2.549881 18 O 3.329922 3.541886 3.607369 2.636831 2.810597 19 O 4.201453 4.062003 4.997562 2.815404 3.581846 16 17 18 19 16 H 0.000000 17 S 2.135589 0.000000 18 O 3.174732 1.419105 0.000000 19 O 2.487670 1.420478 2.531061 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 0.649122 -0.447419 -0.251508 2 6 0 1.008301 0.887783 -0.001512 3 6 0 2.366595 1.181270 0.290858 4 6 0 3.345242 0.197351 0.302906 5 6 0 2.994189 -1.127164 0.004580 6 6 0 1.669181 -1.433217 -0.274418 7 1 0 2.641821 2.217642 0.488169 8 1 0 4.379752 0.453573 0.524313 9 1 0 3.753368 -1.906403 -0.006967 10 1 0 1.400507 -2.465491 -0.500115 11 6 0 0.121664 1.996871 -0.099945 12 1 0 -0.296139 2.459859 0.760878 13 1 0 0.191229 2.637821 -0.959524 14 6 0 -0.683713 -0.975364 -0.572590 15 1 0 -0.755470 -1.238526 -1.633302 16 1 0 -0.995996 -1.862312 0.016612 17 16 0 -2.151546 -0.071550 0.153045 18 8 0 -2.776298 0.586863 -0.937843 19 8 0 -2.813429 -0.690868 1.246715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2253690 0.5880401 0.5147143 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 330.6724988323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997942 -0.061999 -0.006395 0.015035 Ang= -7.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.814815382863E-01 A.U. after 19 cycles NFock= 18 Conv=0.85D-08 -V/T= 1.0024 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 0.010268479 0.007372270 0.001415613 2 6 0.009250378 0.003097810 0.001977098 3 6 0.001157367 -0.000442240 -0.000565400 4 6 -0.000501168 0.000004547 0.000428880 5 6 -0.000287118 -0.000254756 -0.000347752 6 6 0.000236887 0.000087733 -0.004081348 7 1 -0.000299151 -0.000021746 -0.000570743 8 1 0.000063035 0.000158602 -0.000202761 9 1 -0.000032955 -0.000180481 0.000262120 10 1 0.000275992 -0.000108812 0.000508489 11 6 -0.019992076 0.005955689 -0.013289318 12 1 -0.001731514 -0.000765098 -0.002692052 13 1 -0.007263112 0.006741579 0.001047861 14 6 -0.026875950 0.007836524 -0.034160057 15 1 -0.007774345 -0.005172582 0.004637617 16 1 0.022994829 0.014824231 0.003828159 17 16 0.026439085 -0.045826243 0.045857259 18 8 -0.011162405 0.002303180 -0.001227052 19 8 0.005233742 0.004389794 -0.002826613 ------------------------------------------------------------------- Cartesian Forces: Max 0.045857259 RMS 0.012505094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075257720 RMS 0.018076697 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.37613 -0.01007 -0.00183 0.01061 0.01238 Eigenvalues --- 0.01277 0.01456 0.01598 0.01896 0.02207 Eigenvalues --- 0.02714 0.02998 0.03108 0.03846 0.04372 Eigenvalues --- 0.04956 0.06768 0.07569 0.08909 0.09841 Eigenvalues --- 0.10498 0.10911 0.11045 0.11202 0.11264 Eigenvalues --- 0.11710 0.13066 0.15330 0.15576 0.16442 Eigenvalues --- 0.19629 0.19953 0.25742 0.25764 0.26106 Eigenvalues --- 0.26469 0.26686 0.27165 0.27760 0.28173 Eigenvalues --- 0.29169 0.38918 0.41908 0.47184 0.49550 Eigenvalues --- 0.51403 0.52707 0.53589 0.54836 0.60203 Eigenvalues --- 0.69328 Eigenvectors required to have negative eigenvalues: A24 A2 A27 D11 A3 1 -0.36806 -0.35708 0.30097 0.29889 0.28710 D14 A5 A22 A6 D21 1 0.25500 -0.19732 0.18516 0.18256 0.18245 RFO step: Lambda0=5.433176682D-02 Lambda=-3.26942742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.13934616 RMS(Int)= 0.03594713 Iteration 2 RMS(Cart)= 0.05816316 RMS(Int)= 0.00430077 Iteration 3 RMS(Cart)= 0.00268743 RMS(Int)= 0.00335963 Iteration 4 RMS(Cart)= 0.00001302 RMS(Int)= 0.00335962 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00335962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65523 -0.02501 0.00000 0.00324 0.00319 2.65842 R2 2.68104 -0.00509 0.00000 0.01213 0.01210 2.69314 R3 2.77621 -0.01943 0.00000 0.01981 0.01981 2.79601 R4 2.68353 -0.00245 0.00000 0.01112 0.01108 2.69461 R5 2.68972 0.01361 0.00000 -0.01077 -0.01077 2.67895 R6 2.62256 0.00495 0.00000 -0.00672 -0.00670 2.61587 R7 2.06036 -0.00002 0.00000 0.00167 0.00167 2.06203 R8 2.65005 0.00843 0.00000 0.00070 0.00076 2.65082 R9 2.05701 -0.00001 0.00000 -0.00001 -0.00001 2.05700 R10 2.62336 0.00301 0.00000 -0.00529 -0.00525 2.61811 R11 2.05598 -0.00013 0.00000 -0.00043 -0.00043 2.05556 R12 2.06033 -0.00013 0.00000 0.00124 0.00124 2.06157 R13 2.00875 0.00312 0.00000 -0.01010 -0.01010 1.99865 R14 2.03049 -0.00070 0.00000 -0.01083 -0.01083 2.01967 R15 2.06967 0.00267 0.00000 0.02439 0.02439 2.09406 R16 2.09696 0.00683 0.00000 0.00590 0.00590 2.10286 R17 3.53432 -0.01837 0.00000 0.00611 0.00611 3.54044 R18 2.68172 0.00545 0.00000 0.00715 0.00715 2.68887 R19 2.68431 0.00261 0.00000 0.00892 0.00892 2.69323 A1 2.07072 0.01759 0.00000 -0.01367 -0.01392 2.05680 A2 2.22976 -0.07526 0.00000 0.07714 0.07725 2.30701 A3 1.98129 0.05774 0.00000 -0.06357 -0.06343 1.91787 A4 2.06864 0.00324 0.00000 -0.00491 -0.00519 2.06345 A5 2.17598 -0.04380 0.00000 0.03827 0.03840 2.21439 A6 2.03648 0.04094 0.00000 -0.03378 -0.03366 2.00282 A7 2.12912 -0.00968 0.00000 0.01154 0.01128 2.14041 A8 2.06594 0.00451 0.00000 -0.01235 -0.01230 2.05365 A9 2.08786 0.00523 0.00000 0.00039 0.00043 2.08829 A10 2.08432 0.00279 0.00000 -0.00576 -0.00587 2.07846 A11 2.10026 -0.00121 0.00000 0.00431 0.00435 2.10461 A12 2.09844 -0.00155 0.00000 0.00132 0.00135 2.09979 A13 2.08279 0.00063 0.00000 -0.00351 -0.00359 2.07920 A14 2.09908 -0.00045 0.00000 0.00064 0.00067 2.09976 A15 2.10131 -0.00018 0.00000 0.00288 0.00291 2.10423 A16 2.12918 -0.01430 0.00000 0.01394 0.01376 2.14294 A17 2.07606 0.00741 0.00000 -0.00274 -0.00265 2.07340 A18 2.07778 0.00694 0.00000 -0.01124 -0.01115 2.06663 A19 2.12731 -0.00052 0.00000 0.04288 0.02905 2.15636 A20 2.07123 0.00454 0.00000 0.02469 0.01084 2.08208 A21 1.99706 -0.00018 0.00000 0.05282 0.03884 2.03590 A22 1.93634 0.03281 0.00000 -0.03140 -0.03683 1.89952 A23 2.01143 -0.00787 0.00000 -0.02302 -0.03147 1.97996 A24 2.04155 -0.07482 0.00000 0.05890 0.05374 2.09529 A25 1.87942 -0.00995 0.00000 0.04380 0.05248 1.93190 A26 2.02690 0.00857 0.00000 -0.16756 -0.16794 1.85896 A27 1.53017 0.05673 0.00000 0.15655 0.15616 1.68633 A28 1.84572 0.01868 0.00000 0.02715 0.02722 1.87294 A29 2.04173 -0.01999 0.00000 -0.03738 -0.03731 2.00442 A30 2.20063 -0.00217 0.00000 0.00943 0.00952 2.21015 D1 -0.06017 0.00465 0.00000 -0.05153 -0.05121 -0.11139 D2 3.00962 0.01298 0.00000 -0.06025 -0.06011 2.94950 D3 -3.14055 0.00101 0.00000 -0.04684 -0.04655 3.09608 D4 -0.07076 0.00935 0.00000 -0.05556 -0.05545 -0.12621 D5 0.05450 -0.00397 0.00000 0.02994 0.02998 0.08448 D6 -3.10709 -0.00085 0.00000 0.02753 0.02746 -3.07963 D7 -3.13987 -0.00524 0.00000 0.03051 0.03086 -3.10901 D8 -0.01827 -0.00212 0.00000 0.02811 0.02833 0.01006 D9 1.84301 -0.00119 0.00000 -0.37991 -0.38061 1.46239 D10 -2.29887 0.00597 0.00000 -0.36395 -0.36302 -2.66189 D11 -0.53732 0.02950 0.00000 -0.14627 -0.14657 -0.68389 D12 -1.24000 -0.00376 0.00000 -0.37661 -0.37726 -1.61726 D13 0.90132 0.00339 0.00000 -0.36065 -0.35967 0.54164 D14 2.66286 0.02693 0.00000 -0.14297 -0.14322 2.51964 D15 0.02853 -0.00305 0.00000 0.04206 0.04230 0.07084 D16 -3.13760 -0.00013 0.00000 0.02234 0.02254 -3.11506 D17 -3.04698 -0.00735 0.00000 0.04721 0.04730 -2.99968 D18 0.07007 -0.00443 0.00000 0.02749 0.02754 0.09760 D19 1.79754 -0.00434 0.00000 -0.07557 -0.07634 1.72120 D20 -1.80591 0.00521 0.00000 0.23711 0.23801 -1.56791 D21 -1.41465 0.00253 0.00000 -0.08314 -0.08404 -1.49869 D22 1.26508 0.01208 0.00000 0.22954 0.23031 1.49539 D23 0.01217 -0.00078 0.00000 -0.00688 -0.00690 0.00527 D24 3.13466 0.00123 0.00000 -0.01500 -0.01508 3.11958 D25 -3.10458 -0.00373 0.00000 0.01325 0.01341 -3.09117 D26 0.01791 -0.00171 0.00000 0.00514 0.00523 0.02314 D27 -0.01956 0.00215 0.00000 -0.01683 -0.01690 -0.03646 D28 3.12294 0.00102 0.00000 -0.01461 -0.01464 3.10831 D29 3.14112 0.00013 0.00000 -0.00875 -0.00877 3.13234 D30 0.00043 -0.00099 0.00000 -0.00654 -0.00651 -0.00608 D31 -0.01393 0.00068 0.00000 0.00508 0.00509 -0.00884 D32 -3.13551 -0.00245 0.00000 0.00740 0.00751 -3.12800 D33 3.12676 0.00181 0.00000 0.00287 0.00282 3.12957 D34 0.00518 -0.00132 0.00000 0.00518 0.00524 0.01041 D35 1.90031 -0.00495 0.00000 -0.07751 -0.07904 1.82126 D36 -1.83233 -0.00899 0.00000 -0.07263 -0.07420 -1.90653 D37 -0.44091 0.01963 0.00000 0.10282 0.09639 -0.34452 D38 2.10964 0.01559 0.00000 0.10770 0.10123 2.21087 D39 -2.33603 0.00114 0.00000 -0.00470 0.00333 -2.33270 D40 0.21451 -0.00289 0.00000 0.00019 0.00818 0.22269 Item Value Threshold Converged? Maximum Force 0.075258 0.000450 NO RMS Force 0.018077 0.000300 NO Maximum Displacement 0.791895 0.001800 NO RMS Displacement 0.182076 0.001200 NO Predicted change in Energy= 3.133329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668014 0.481922 -0.037628 2 6 0 0.809191 -0.913289 0.074047 3 6 0 2.120591 -1.467164 -0.007929 4 6 0 3.257006 -0.683348 -0.109732 5 6 0 3.123048 0.712880 -0.127490 6 6 0 1.854900 1.269287 -0.086741 7 1 0 2.217068 -2.552283 0.054395 8 1 0 4.243791 -1.141090 -0.149731 9 1 0 4.004577 1.348327 -0.175659 10 1 0 1.763819 2.356070 -0.114137 11 6 0 -0.215300 -1.852275 0.354097 12 1 0 -0.705714 -2.421658 -0.390147 13 1 0 -0.427994 -2.106702 1.370110 14 6 0 -0.520915 1.362557 -0.047790 15 1 0 -0.818738 1.573595 0.998497 16 1 0 -0.365540 2.309642 -0.610980 17 16 0 -2.075786 0.829311 -0.946732 18 8 0 -3.015268 0.418213 0.039671 19 8 0 -2.358095 1.557907 -2.138637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406775 0.000000 3 C 2.431008 1.425927 0.000000 4 C 2.840058 2.465450 1.384258 0.000000 5 C 2.467510 2.835309 2.402458 1.402751 0.000000 6 C 1.425150 2.425490 2.750449 2.404000 1.385442 7 H 3.407996 2.160742 1.091180 2.145070 3.393400 8 H 3.928474 3.449413 2.152768 1.088518 2.166509 9 H 3.449980 3.922722 3.391832 2.165851 1.087753 10 H 2.172343 3.411076 3.841313 3.386397 2.132546 11 C 2.526296 1.417641 2.394945 3.693025 4.237513 12 H 3.231436 2.187600 3.007516 4.336301 4.955173 13 H 3.143873 2.152821 2.967033 4.218423 4.775222 14 C 1.479586 2.638844 3.871236 4.296772 3.702283 15 H 2.115594 3.112772 4.347271 4.788909 4.188837 16 H 2.176586 3.498076 4.561664 4.725682 3.866996 17 S 2.911286 3.521609 4.874908 5.606012 5.264274 18 O 3.684644 4.049761 5.471194 6.370022 6.147658 19 O 3.837880 4.586336 5.809441 6.377228 5.899298 6 7 8 9 10 6 C 0.000000 7 H 3.841287 0.000000 8 H 3.394214 2.478051 0.000000 9 H 2.152967 4.296843 2.501018 0.000000 10 H 1.090937 4.932115 4.287383 2.457708 0.000000 11 C 3.771501 2.548774 4.543470 5.322768 4.674006 12 H 4.502430 2.959280 5.118130 6.037022 5.385301 13 H 4.327970 2.987642 5.006785 5.828748 5.188773 14 C 2.377964 4.778385 5.383406 4.527320 2.492284 15 H 2.901497 5.208677 5.858083 4.969281 2.918874 16 H 2.507492 5.545349 5.776351 4.495726 2.187048 17 S 4.047648 5.555720 6.667438 6.150995 4.215065 18 O 4.945588 6.016761 7.427061 7.084469 5.159324 19 O 4.694987 6.529561 7.404406 6.661892 4.661099 11 12 13 14 15 11 C 0.000000 12 H 1.057640 0.000000 13 H 1.068763 1.809650 0.000000 14 C 3.254237 3.804162 3.748978 0.000000 15 H 3.537792 4.231212 3.719592 1.108130 0.000000 16 H 4.274986 4.748651 4.840735 1.112787 1.826902 17 S 3.513470 3.571510 4.086949 1.873519 2.432703 18 O 3.618536 3.685601 3.852175 2.668564 2.660639 19 O 4.736522 4.650217 5.428256 2.790168 3.494493 16 17 18 19 16 H 0.000000 17 S 2.286712 0.000000 18 O 3.319926 1.422891 0.000000 19 O 2.620901 1.425197 2.544760 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 0.628353 -0.328645 -0.302505 2 6 0 1.136311 0.943057 0.019627 3 6 0 2.509592 1.046968 0.389178 4 6 0 3.373559 -0.034260 0.363162 5 6 0 2.888777 -1.284788 -0.047785 6 6 0 1.548715 -1.414357 -0.374734 7 1 0 2.887656 2.033609 0.661726 8 1 0 4.421128 0.087237 0.632811 9 1 0 3.557439 -2.140815 -0.105375 10 1 0 1.181523 -2.395103 -0.680431 11 6 0 0.449604 2.180264 -0.066724 12 1 0 -0.003636 2.656296 0.761872 13 1 0 0.491106 2.738981 -0.976871 14 6 0 -0.727610 -0.793049 -0.669745 15 1 0 -0.879827 -0.630012 -1.755195 16 1 0 -0.919484 -1.855736 -0.401090 17 16 0 -2.229666 -0.077856 0.191880 18 8 0 -2.844854 0.830697 -0.714043 19 8 0 -2.893278 -0.973184 1.080246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1165819 0.5733289 0.4911150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2454799283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998310 -0.054361 -0.001221 0.020523 Ang= -6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.935468567496E-01 A.U. after 21 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.0027 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 0.006484275 0.017120910 0.001604180 2 6 0.009474850 0.004155460 -0.000452827 3 6 0.001238083 -0.001787173 -0.003859947 4 6 -0.000973507 -0.002500846 0.000588836 5 6 -0.001677700 0.002068303 -0.000515162 6 6 0.005253585 -0.000789408 -0.006850844 7 1 0.000096228 -0.000172490 -0.000852696 8 1 -0.000011717 0.000084808 0.000054418 9 1 0.000129727 -0.000066161 0.000464249 10 1 0.000411305 0.000161225 0.000643379 11 6 -0.019563570 0.009028593 -0.003490300 12 1 0.002112655 -0.006388874 -0.003693670 13 1 -0.007333946 0.004618452 0.001809059 14 6 -0.017004277 -0.002606744 -0.008420822 15 1 -0.002297050 -0.000286454 -0.000686367 16 1 0.009351233 0.002085456 0.007185768 17 16 0.015460708 -0.029045446 0.014202251 18 8 -0.005408361 0.001668371 0.000346261 19 8 0.004257477 0.002652018 0.001924234 ------------------------------------------------------------------- Cartesian Forces: Max 0.029045446 RMS 0.007292809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059447715 RMS 0.012637211 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.33421 -0.01519 0.00366 0.01087 0.01240 Eigenvalues --- 0.01278 0.01501 0.01592 0.01897 0.02101 Eigenvalues --- 0.02714 0.02998 0.03110 0.03844 0.04232 Eigenvalues --- 0.04926 0.06750 0.07596 0.08908 0.09818 Eigenvalues --- 0.10495 0.10752 0.10910 0.11117 0.11214 Eigenvalues --- 0.11605 0.12895 0.15341 0.15555 0.16456 Eigenvalues --- 0.19583 0.19943 0.25740 0.25762 0.26089 Eigenvalues --- 0.26468 0.26685 0.27143 0.27757 0.28173 Eigenvalues --- 0.29008 0.38872 0.41703 0.47057 0.49504 Eigenvalues --- 0.51372 0.52682 0.53583 0.54736 0.60208 Eigenvalues --- 0.69326 Eigenvectors required to have negative eigenvalues: A24 A27 A2 D11 A3 1 -0.38634 0.36310 -0.34394 0.29479 0.27475 D14 D37 A5 D21 A6 1 0.24735 0.19243 -0.19140 0.18090 0.17817 RFO step: Lambda0=2.882454754D-02 Lambda=-1.83243524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.16872359 RMS(Int)= 0.03343504 Iteration 2 RMS(Cart)= 0.04969602 RMS(Int)= 0.00371113 Iteration 3 RMS(Cart)= 0.00244698 RMS(Int)= 0.00307599 Iteration 4 RMS(Cart)= 0.00001441 RMS(Int)= 0.00307599 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00307599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65842 -0.01768 0.00000 0.01751 0.01787 2.67629 R2 2.69314 -0.00004 0.00000 0.01175 0.01199 2.70513 R3 2.79601 -0.01880 0.00000 -0.00899 -0.00899 2.78703 R4 2.69461 -0.00099 0.00000 0.00813 0.00811 2.70272 R5 2.67895 0.01204 0.00000 0.00695 0.00695 2.68590 R6 2.61587 0.00245 0.00000 -0.00847 -0.00873 2.60714 R7 2.06203 0.00013 0.00000 0.00110 0.00110 2.06313 R8 2.65082 0.00824 0.00000 0.00576 0.00549 2.65630 R9 2.05700 -0.00005 0.00000 -0.00102 -0.00102 2.05598 R10 2.61811 0.00122 0.00000 -0.00725 -0.00729 2.61081 R11 2.05556 0.00005 0.00000 0.00080 0.00080 2.05635 R12 2.06157 0.00011 0.00000 0.00147 0.00147 2.06304 R13 1.99865 0.00506 0.00000 0.00653 0.00653 2.00518 R14 2.01967 0.00208 0.00000 0.00212 0.00212 2.02179 R15 2.09406 -0.00009 0.00000 0.00735 0.00735 2.10141 R16 2.10286 -0.00056 0.00000 0.01780 0.01780 2.12066 R17 3.54044 -0.01274 0.00000 -0.04817 -0.04817 3.49226 R18 2.68887 0.00333 0.00000 -0.00052 -0.00052 2.68836 R19 2.69323 -0.00110 0.00000 -0.00126 -0.00126 2.69198 A1 2.05680 0.01117 0.00000 -0.02841 -0.02929 2.02751 A2 2.30701 -0.05945 0.00000 -0.01274 -0.01502 2.29199 A3 1.91787 0.04832 0.00000 0.04699 0.04448 1.96235 A4 2.06345 0.00382 0.00000 0.01444 0.01468 2.07813 A5 2.21439 -0.03234 0.00000 0.03610 0.03535 2.24974 A6 2.00282 0.02879 0.00000 -0.04688 -0.04771 1.95511 A7 2.14041 -0.00740 0.00000 -0.00014 -0.00024 2.14016 A8 2.05365 0.00381 0.00000 -0.00027 -0.00020 2.05345 A9 2.08829 0.00366 0.00000 0.00021 0.00021 2.08850 A10 2.07846 0.00223 0.00000 -0.00673 -0.00708 2.07138 A11 2.10461 -0.00104 0.00000 0.00636 0.00653 2.11114 A12 2.09979 -0.00116 0.00000 0.00052 0.00068 2.10047 A13 2.07920 0.00089 0.00000 0.00518 0.00507 2.08426 A14 2.09976 -0.00057 0.00000 -0.00452 -0.00447 2.09529 A15 2.10423 -0.00032 0.00000 -0.00067 -0.00062 2.10361 A16 2.14294 -0.01040 0.00000 0.01509 0.01549 2.15844 A17 2.07340 0.00561 0.00000 -0.00484 -0.00509 2.06831 A18 2.06663 0.00484 0.00000 -0.00994 -0.01021 2.05642 A19 2.15636 -0.00242 0.00000 0.00210 -0.00578 2.15057 A20 2.08208 0.00321 0.00000 0.01608 0.00819 2.09027 A21 2.03590 -0.00046 0.00000 0.01083 0.00291 2.03881 A22 1.89952 0.01622 0.00000 -0.02943 -0.04573 1.85378 A23 1.97996 0.00263 0.00000 -0.05987 -0.06018 1.91978 A24 2.09529 -0.05123 0.00000 0.17066 0.16336 2.25866 A25 1.93190 -0.00596 0.00000 -0.12941 -0.13288 1.79902 A26 1.85896 0.00842 0.00000 0.07477 0.06539 1.92435 A27 1.68633 0.03090 0.00000 -0.03945 -0.03458 1.65175 A28 1.87294 0.00879 0.00000 0.06407 0.06444 1.93738 A29 2.00442 -0.01338 0.00000 -0.09635 -0.09598 1.90844 A30 2.21015 0.00096 0.00000 0.02457 0.02506 2.23521 D1 -0.11139 0.00265 0.00000 -0.00896 -0.00959 -0.12098 D2 2.94950 0.00840 0.00000 0.04714 0.04760 2.99710 D3 3.09608 -0.00056 0.00000 -0.13779 -0.13600 2.96008 D4 -0.12621 0.00519 0.00000 -0.08169 -0.07881 -0.20503 D5 0.08448 -0.00265 0.00000 -0.02381 -0.02334 0.06114 D6 -3.07963 -0.00023 0.00000 -0.00754 -0.00754 -3.08717 D7 -3.10901 -0.00383 0.00000 0.07614 0.07774 -3.03128 D8 0.01006 -0.00141 0.00000 0.09240 0.09353 0.10359 D9 1.46239 -0.00152 0.00000 -0.00639 -0.00925 1.45314 D10 -2.66189 0.00475 0.00000 -0.23785 -0.23279 -2.89468 D11 -0.68389 0.01202 0.00000 -0.21732 -0.21711 -0.90100 D12 -1.61726 -0.00381 0.00000 -0.12550 -0.12997 -1.74723 D13 0.54164 0.00245 0.00000 -0.35696 -0.35351 0.18813 D14 2.51964 0.00973 0.00000 -0.33644 -0.33783 2.18182 D15 0.07084 -0.00194 0.00000 0.03648 0.03685 0.10769 D16 -3.11506 -0.00002 0.00000 0.03124 0.03114 -3.08392 D17 -2.99968 -0.00433 0.00000 -0.01637 -0.01449 -3.01417 D18 0.09760 -0.00242 0.00000 -0.02160 -0.02019 0.07741 D19 1.72120 0.00236 0.00000 0.06725 0.06785 1.78905 D20 -1.56791 0.00509 0.00000 0.30851 0.30851 -1.25940 D21 -1.49869 0.00706 0.00000 0.12398 0.12398 -1.37471 D22 1.49539 0.00979 0.00000 0.36523 0.36463 1.86003 D23 0.00527 -0.00058 0.00000 -0.02845 -0.02814 -0.02287 D24 3.11958 0.00070 0.00000 -0.02184 -0.02183 3.09775 D25 -3.09117 -0.00253 0.00000 -0.02311 -0.02232 -3.11348 D26 0.02314 -0.00125 0.00000 -0.01649 -0.01600 0.00714 D27 -0.03646 0.00153 0.00000 -0.00476 -0.00493 -0.04138 D28 3.10831 0.00055 0.00000 -0.00035 -0.00031 3.10800 D29 3.13234 0.00025 0.00000 -0.01145 -0.01130 3.12104 D30 -0.00608 -0.00073 0.00000 -0.00704 -0.00668 -0.01276 D31 -0.00884 0.00056 0.00000 0.03015 0.03032 0.02148 D32 -3.12800 -0.00186 0.00000 0.01388 0.01456 -3.11344 D33 3.12957 0.00154 0.00000 0.02572 0.02567 -3.12794 D34 0.01041 -0.00088 0.00000 0.00945 0.00991 0.02033 D35 1.82126 -0.00003 0.00000 -0.02259 -0.01843 1.80283 D36 -1.90653 -0.00380 0.00000 -0.01922 -0.01525 -1.92179 D37 -0.34452 0.00846 0.00000 -0.17720 -0.18287 -0.52739 D38 2.21087 0.00469 0.00000 -0.17383 -0.17969 2.03118 D39 -2.33270 0.00108 0.00000 -0.04265 -0.04085 -2.37355 D40 0.22269 -0.00269 0.00000 -0.03928 -0.03768 0.18501 Item Value Threshold Converged? Maximum Force 0.059448 0.000450 NO RMS Force 0.012637 0.000300 NO Maximum Displacement 0.961553 0.001800 NO RMS Displacement 0.203482 0.001200 NO Predicted change in Energy=-6.651109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631113 0.437760 0.050264 2 6 0 0.840285 -0.955476 0.194646 3 6 0 2.156639 -1.483326 0.009945 4 6 0 3.260541 -0.678413 -0.182198 5 6 0 3.080253 0.714978 -0.224890 6 6 0 1.805383 1.237729 -0.123859 7 1 0 2.281726 -2.566111 0.072150 8 1 0 4.255717 -1.107176 -0.279570 9 1 0 3.939322 1.372208 -0.343940 10 1 0 1.692650 2.321765 -0.187075 11 6 0 -0.096650 -1.967943 0.537008 12 1 0 -0.524144 -2.628977 -0.174471 13 1 0 -0.465432 -2.033377 1.539191 14 6 0 -0.608137 1.234198 -0.020972 15 1 0 -0.926344 1.408080 1.030261 16 1 0 -0.378832 2.268456 -0.391212 17 16 0 -2.085752 1.010480 -1.108081 18 8 0 -3.166157 0.430308 -0.386997 19 8 0 -2.133527 2.066738 -2.062716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416230 0.000000 3 C 2.453453 1.430220 0.000000 4 C 2.865968 2.465038 1.379639 0.000000 5 C 2.480090 2.825577 2.395987 1.405655 0.000000 6 C 1.431495 2.417231 2.746893 2.406759 1.381582 7 H 3.427571 2.164926 1.091760 2.141536 3.389901 8 H 3.953906 3.451531 2.152077 1.087977 2.169090 9 H 3.460179 3.913083 3.384859 2.166091 1.088174 10 H 2.175469 3.407719 3.838336 3.385170 2.123355 11 C 2.560071 1.421319 2.364310 3.667543 4.227442 12 H 3.284813 2.190552 2.921150 4.257769 4.916935 13 H 3.086395 2.162075 3.084867 4.322265 4.820510 14 C 1.474831 2.634215 3.876838 4.318650 3.730333 15 H 2.080285 3.066860 4.348110 4.832547 4.255422 16 H 2.136898 3.496171 4.545922 4.687510 3.795553 17 S 3.008508 3.758160 5.046477 5.682645 5.249281 18 O 3.822370 4.279051 5.670248 6.524848 6.254994 19 O 3.842068 4.803438 5.941751 6.337836 5.691077 6 7 8 9 10 6 C 0.000000 7 H 3.838557 0.000000 8 H 3.395137 2.479685 0.000000 9 H 2.149469 4.293147 2.500318 0.000000 10 H 1.091714 4.930065 4.281997 2.444136 0.000000 11 C 3.785605 2.496111 4.511188 5.312414 4.703986 12 H 4.514495 2.817388 5.017369 5.996726 5.424406 13 H 4.315375 3.159571 5.143441 5.877589 5.157962 14 C 2.415714 4.775178 5.404255 4.561001 2.550296 15 H 2.970412 5.196526 5.907277 5.056127 3.029168 16 H 2.429952 5.537717 5.734666 4.410436 2.082199 17 S 4.020107 5.767131 6.736847 6.084100 4.104149 18 O 5.043548 6.234482 7.580211 7.167765 5.217814 19 O 4.467821 6.746510 7.353623 6.349492 4.268805 11 12 13 14 15 11 C 0.000000 12 H 1.061094 0.000000 13 H 1.069884 1.815166 0.000000 14 C 3.290390 3.867135 3.623743 0.000000 15 H 3.511299 4.232136 3.509284 1.112017 0.000000 16 H 4.346066 4.904379 4.715901 1.122207 1.749458 17 S 3.941300 4.068893 4.347246 1.848027 2.464715 18 O 4.003407 4.047793 4.132053 2.706230 2.825141 19 O 5.214027 5.310868 5.706769 2.681167 3.384912 16 17 18 19 16 H 0.000000 17 S 2.238298 0.000000 18 O 3.338860 1.422617 0.000000 19 O 2.431783 1.424532 2.559739 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 0.625818 -0.218962 -0.408726 2 6 0 1.289267 0.977108 -0.041358 3 6 0 2.638821 0.907437 0.427021 4 6 0 3.368720 -0.263294 0.420908 5 6 0 2.752581 -1.440038 -0.038997 6 6 0 1.426152 -1.405727 -0.423934 7 1 0 3.109577 1.835925 0.756019 8 1 0 4.406940 -0.277268 0.745870 9 1 0 3.317021 -2.369339 -0.082931 10 1 0 0.966247 -2.340134 -0.751369 11 6 0 0.810138 2.314382 -0.089102 12 1 0 0.478787 2.844124 0.768511 13 1 0 0.691885 2.802787 -1.033629 14 6 0 -0.788970 -0.490127 -0.724908 15 1 0 -0.926053 -0.216986 -1.794106 16 1 0 -0.978266 -1.596238 -0.719146 17 16 0 -2.307928 -0.073515 0.241737 18 8 0 -2.979999 1.046386 -0.322161 19 8 0 -2.879308 -1.270299 0.761858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0204449 0.5628096 0.4685265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3309281563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998646 -0.047841 -0.003675 0.020073 Ang= -5.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101344174251 A.U. after 21 cycles NFock= 20 Conv=0.58D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004545109 0.009406579 -0.006276814 2 6 -0.009741970 -0.012552944 0.001212425 3 6 0.012396666 -0.000783532 -0.009892441 4 6 -0.004443387 -0.011673666 0.001730184 5 6 -0.006491349 0.010296044 -0.000221962 6 6 0.008610346 0.002670443 -0.006934179 7 1 0.000023740 -0.000266202 -0.000647679 8 1 0.000111927 0.000128381 0.000351945 9 1 0.000198415 0.000021200 0.000457352 10 1 -0.000780123 0.000188691 0.000515812 11 6 -0.012984276 0.026831598 -0.001039326 12 1 0.010217485 -0.011816814 -0.000300113 13 1 -0.009368587 0.005499182 -0.000964542 14 6 0.019992294 0.012715930 0.021182972 15 1 -0.011502691 -0.008015098 -0.001866216 16 1 0.008125110 0.001737758 0.003320869 17 16 0.004510923 -0.029301138 -0.001270504 18 8 -0.003323791 0.001242797 0.001398125 19 8 -0.001005625 0.003670790 -0.000755907 ------------------------------------------------------------------- Cartesian Forces: Max 0.029301138 RMS 0.008930540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046232606 RMS 0.010707128 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.29631 -0.02883 0.00611 0.01048 0.01218 Eigenvalues --- 0.01339 0.01545 0.01870 0.01996 0.02390 Eigenvalues --- 0.02715 0.02999 0.03109 0.03757 0.04133 Eigenvalues --- 0.05400 0.06684 0.07595 0.08953 0.09612 Eigenvalues --- 0.10409 0.10520 0.10911 0.11109 0.11216 Eigenvalues --- 0.11579 0.12729 0.15352 0.15562 0.16493 Eigenvalues --- 0.19557 0.19955 0.25731 0.25760 0.26084 Eigenvalues --- 0.26470 0.26685 0.27172 0.27759 0.28172 Eigenvalues --- 0.28987 0.38919 0.41631 0.46940 0.49497 Eigenvalues --- 0.51359 0.52661 0.53578 0.54726 0.60271 Eigenvalues --- 0.69327 Eigenvectors required to have negative eigenvalues: A27 A2 A24 A3 D11 1 0.35734 -0.35520 -0.33045 0.28888 0.25809 D21 D2 A5 R17 D22 1 0.22012 0.20179 -0.18575 -0.18225 0.18083 RFO step: Lambda0=2.001426562D-02 Lambda=-3.47008484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.12433402 RMS(Int)= 0.00703747 Iteration 2 RMS(Cart)= 0.00814160 RMS(Int)= 0.00064030 Iteration 3 RMS(Cart)= 0.00007869 RMS(Int)= 0.00063630 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00063630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67629 -0.01304 0.00000 -0.00116 -0.00108 2.67521 R2 2.70513 0.00170 0.00000 0.04034 0.04036 2.74550 R3 2.78703 -0.02487 0.00000 -0.03673 -0.03673 2.75029 R4 2.70272 0.00735 0.00000 0.04462 0.04462 2.74734 R5 2.68590 -0.00717 0.00000 -0.05953 -0.05953 2.62637 R6 2.60714 -0.00241 0.00000 -0.03383 -0.03386 2.57328 R7 2.06313 0.00023 0.00000 0.00163 0.00163 2.06475 R8 2.65630 0.01454 0.00000 0.03302 0.03298 2.68928 R9 2.05598 0.00002 0.00000 0.00032 0.00032 2.05630 R10 2.61081 -0.00364 0.00000 -0.03306 -0.03308 2.57773 R11 2.05635 0.00012 0.00000 -0.00015 -0.00015 2.05620 R12 2.06304 0.00024 0.00000 0.00207 0.00207 2.06511 R13 2.00518 0.00345 0.00000 0.00324 0.00324 2.00841 R14 2.02179 0.00199 0.00000 0.01074 0.01074 2.03253 R15 2.10141 0.00027 0.00000 -0.00404 -0.00404 2.09736 R16 2.12066 0.00217 0.00000 -0.00470 -0.00470 2.11596 R17 3.49226 0.00318 0.00000 0.19523 0.19523 3.68749 R18 2.68836 0.00273 0.00000 0.00228 0.00228 2.69064 R19 2.69198 0.00326 0.00000 0.00332 0.00332 2.69529 A1 2.02751 0.01208 0.00000 -0.00369 -0.00378 2.02374 A2 2.29199 -0.04368 0.00000 0.07378 0.07362 2.36561 A3 1.96235 0.03155 0.00000 -0.06850 -0.06874 1.89361 A4 2.07813 0.00010 0.00000 -0.01815 -0.01821 2.05992 A5 2.24974 -0.02722 0.00000 0.03154 0.03112 2.28086 A6 1.95511 0.02715 0.00000 -0.01423 -0.01462 1.94049 A7 2.14016 -0.00645 0.00000 0.01275 0.01264 2.15280 A8 2.05345 0.00328 0.00000 -0.01729 -0.01732 2.03613 A9 2.08850 0.00320 0.00000 0.00373 0.00370 2.09221 A10 2.07138 0.00304 0.00000 0.00107 0.00096 2.07234 A11 2.11114 -0.00139 0.00000 0.00925 0.00928 2.12042 A12 2.10047 -0.00163 0.00000 -0.01052 -0.01048 2.08999 A13 2.08426 0.00080 0.00000 -0.00538 -0.00551 2.07876 A14 2.09529 -0.00050 0.00000 -0.00787 -0.00781 2.08748 A15 2.10361 -0.00030 0.00000 0.01328 0.01334 2.11695 A16 2.15844 -0.00936 0.00000 0.00997 0.00993 2.16837 A17 2.06831 0.00385 0.00000 -0.01749 -0.01747 2.05084 A18 2.05642 0.00552 0.00000 0.00749 0.00750 2.06392 A19 2.15057 -0.00116 0.00000 0.02383 0.02293 2.17350 A20 2.09027 0.00192 0.00000 0.00556 0.00465 2.09492 A21 2.03881 -0.00050 0.00000 -0.03584 -0.03676 2.00205 A22 1.85378 0.02307 0.00000 0.05641 0.05579 1.90957 A23 1.91978 0.00379 0.00000 0.03831 0.03771 1.95748 A24 2.25866 -0.04623 0.00000 0.01227 0.01263 2.27129 A25 1.79902 -0.00145 0.00000 0.03155 0.02764 1.82666 A26 1.92435 0.00414 0.00000 -0.06684 -0.06687 1.85747 A27 1.65175 0.02386 0.00000 -0.07286 -0.07307 1.57869 A28 1.93738 0.00099 0.00000 -0.06385 -0.06365 1.87373 A29 1.90844 -0.00185 0.00000 0.05141 0.05160 1.96004 A30 2.23521 -0.00140 0.00000 0.00584 0.00611 2.24131 D1 -0.12098 0.00184 0.00000 -0.03374 -0.03351 -0.15449 D2 2.99710 0.00394 0.00000 -0.08255 -0.08299 2.91411 D3 2.96008 0.00229 0.00000 -0.00068 0.00065 2.96073 D4 -0.20503 0.00438 0.00000 -0.04950 -0.04883 -0.25385 D5 0.06114 -0.00248 0.00000 0.02626 0.02610 0.08724 D6 -3.08717 -0.00095 0.00000 0.02157 0.02123 -3.06595 D7 -3.03128 -0.00031 0.00000 -0.00517 -0.00360 -3.03488 D8 0.10359 0.00123 0.00000 -0.00985 -0.00847 0.09512 D9 1.45314 -0.00915 0.00000 -0.17437 -0.17510 1.27805 D10 -2.89468 0.00243 0.00000 -0.09245 -0.09163 -2.98631 D11 -0.90100 0.00684 0.00000 -0.15190 -0.15218 -1.05318 D12 -1.74723 -0.00913 0.00000 -0.14072 -0.14132 -1.88855 D13 0.18813 0.00244 0.00000 -0.05880 -0.05785 0.13028 D14 2.18182 0.00685 0.00000 -0.11825 -0.11841 2.06341 D15 0.10769 -0.00099 0.00000 0.02505 0.02551 0.13319 D16 -3.08392 -0.00024 0.00000 0.00624 0.00659 -3.07733 D17 -3.01417 -0.00210 0.00000 0.06541 0.06512 -2.94905 D18 0.07741 -0.00135 0.00000 0.04659 0.04620 0.12361 D19 1.78905 0.01193 0.00000 0.14542 0.14589 1.93494 D20 -1.25940 0.00846 0.00000 0.23235 0.23270 -1.02670 D21 -1.37471 0.01367 0.00000 0.09930 0.09896 -1.27575 D22 1.86003 0.01020 0.00000 0.18624 0.18576 2.04579 D23 -0.02287 -0.00103 0.00000 -0.00283 -0.00322 -0.02609 D24 3.09775 -0.00004 0.00000 -0.01372 -0.01401 3.08375 D25 -3.11348 -0.00179 0.00000 0.01692 0.01684 -3.09664 D26 0.00714 -0.00080 0.00000 0.00602 0.00606 0.01320 D27 -0.04138 0.00103 0.00000 -0.00816 -0.00827 -0.04965 D28 3.10800 0.00073 0.00000 -0.01214 -0.01182 3.09618 D29 3.12104 0.00004 0.00000 0.00242 0.00208 3.12313 D30 -0.01276 -0.00026 0.00000 -0.00155 -0.00147 -0.01423 D31 0.02148 0.00112 0.00000 -0.00389 -0.00344 0.01804 D32 -3.11344 -0.00040 0.00000 0.00085 0.00155 -3.11188 D33 -3.12794 0.00142 0.00000 0.00000 0.00008 -3.12787 D34 0.02033 -0.00010 0.00000 0.00475 0.00507 0.02540 D35 1.80283 -0.00272 0.00000 -0.04202 -0.04211 1.76072 D36 -1.92179 -0.00605 0.00000 -0.04719 -0.04740 -1.96919 D37 -0.52739 0.00859 0.00000 -0.06172 -0.06052 -0.58791 D38 2.03118 0.00527 0.00000 -0.06689 -0.06581 1.96537 D39 -2.37355 -0.00031 0.00000 -0.05365 -0.05458 -2.42813 D40 0.18501 -0.00364 0.00000 -0.05882 -0.05987 0.12515 Item Value Threshold Converged? Maximum Force 0.046233 0.000450 NO RMS Force 0.010707 0.000300 NO Maximum Displacement 0.540246 0.001800 NO RMS Displacement 0.125758 0.001200 NO Predicted change in Energy=-7.141960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590950 0.365626 0.057479 2 6 0 0.835601 -1.019197 0.220263 3 6 0 2.186182 -1.505876 -0.009293 4 6 0 3.251339 -0.684998 -0.223490 5 6 0 3.035638 0.721281 -0.256481 6 6 0 1.764686 1.200684 -0.131758 7 1 0 2.336888 -2.585724 0.061673 8 1 0 4.258792 -1.079569 -0.339331 9 1 0 3.882734 1.392163 -0.384134 10 1 0 1.611619 2.281293 -0.187350 11 6 0 -0.000513 -2.042463 0.650877 12 1 0 -0.366294 -2.823330 0.029582 13 1 0 -0.453983 -1.993118 1.624927 14 6 0 -0.591688 1.212066 0.002025 15 1 0 -1.024654 1.307991 1.019457 16 1 0 -0.346020 2.261491 -0.301495 17 16 0 -2.097682 1.189360 -1.238614 18 8 0 -3.177485 0.531596 -0.583902 19 8 0 -2.137457 2.352624 -2.062951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415658 0.000000 3 C 2.460029 1.453830 0.000000 4 C 2.874095 2.478789 1.361719 0.000000 5 C 2.490293 2.845473 2.396436 1.423108 0.000000 6 C 1.452855 2.432076 2.741919 2.402987 1.364076 7 H 3.429108 2.175550 1.092621 2.128449 3.394960 8 H 3.962211 3.469154 2.141582 1.088149 2.178539 9 H 3.476296 3.932553 3.378967 2.176939 1.088094 10 H 2.184373 3.414907 3.834641 3.389523 2.113350 11 C 2.549675 1.389815 2.346355 3.630670 4.204734 12 H 3.329645 2.176191 2.872687 4.209961 4.921305 13 H 3.018684 2.141174 3.143016 4.342491 4.804697 14 C 1.455393 2.657691 3.886374 4.291686 3.669495 15 H 2.103243 3.084650 4.391542 4.878630 4.296303 16 H 2.145013 3.525816 4.548679 4.650685 3.716165 17 S 3.096311 3.950975 5.208361 5.758101 5.247348 18 O 3.826228 4.376814 5.766315 6.552845 6.224635 19 O 3.986050 5.041956 6.148121 6.453672 5.717126 6 7 8 9 10 6 C 0.000000 7 H 3.834282 0.000000 8 H 3.385736 2.474473 0.000000 9 H 2.141608 4.290916 2.500577 0.000000 10 H 1.092811 4.927056 4.280890 2.446883 0.000000 11 C 3.774446 2.470979 4.477650 5.286540 4.690038 12 H 4.556292 2.713794 4.956633 5.999648 5.478720 13 H 4.267177 3.253291 5.186822 5.856924 5.081500 14 C 2.360196 4.796178 5.375433 4.494664 2.456353 15 H 3.019475 5.232431 5.954960 5.104861 3.058371 16 H 2.368375 5.552061 5.689324 4.317976 1.961063 17 S 4.017854 5.967196 6.808929 6.044555 4.007042 18 O 5.007711 6.367320 7.612745 7.115277 5.114119 19 O 4.503687 6.994360 7.460752 6.323259 4.192677 11 12 13 14 15 11 C 0.000000 12 H 1.062807 0.000000 13 H 1.075566 1.800575 0.000000 14 C 3.370824 4.041780 3.595272 0.000000 15 H 3.522819 4.298966 3.404347 1.109878 0.000000 16 H 4.421584 5.095629 4.671665 1.119719 1.764829 17 S 4.291035 4.550573 4.585825 1.951338 2.502868 18 O 4.271254 4.419807 4.320946 2.737279 2.794321 19 O 5.590007 5.857151 5.943064 2.820355 3.439597 16 17 18 19 16 H 0.000000 17 S 2.257428 0.000000 18 O 3.330088 1.423825 0.000000 19 O 2.514017 1.426287 2.566201 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 0.631545 -0.123922 -0.408916 2 6 0 1.403059 1.001969 -0.033116 3 6 0 2.748081 0.771780 0.468431 4 6 0 3.353869 -0.447683 0.453959 5 6 0 2.629813 -1.565438 -0.047643 6 6 0 1.335485 -1.394397 -0.442818 7 1 0 3.300948 1.650096 0.810072 8 1 0 4.381420 -0.575915 0.788270 9 1 0 3.114533 -2.537891 -0.105337 10 1 0 0.783687 -2.267757 -0.799183 11 6 0 1.127647 2.361021 -0.126458 12 1 0 0.947788 2.997808 0.705234 13 1 0 0.921302 2.803851 -1.084668 14 6 0 -0.760348 -0.357680 -0.764107 15 1 0 -0.955719 0.049617 -1.777896 16 1 0 -0.997589 -1.448867 -0.846545 17 16 0 -2.388655 -0.066052 0.270925 18 8 0 -2.968578 1.152198 -0.183862 19 8 0 -3.043022 -1.288199 0.606270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616099 0.5441990 0.4510029 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 324.3365571184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 -0.019633 0.001330 0.021563 Ang= -3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.976075331756E-01 A.U. after 19 cycles NFock= 18 Conv=0.80D-08 -V/T= 1.0029 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 -0.013561102 0.040586484 -0.001454735 2 6 -0.001683719 -0.020501388 0.002945319 3 6 0.009067191 -0.005677292 -0.014851966 4 6 -0.001283313 -0.010789249 0.002267300 5 6 -0.004282385 0.009298409 -0.001052172 6 6 0.011509478 0.002621649 -0.011748115 7 1 -0.000244678 -0.000566075 -0.001424048 8 1 0.000277768 0.000371961 0.000389677 9 1 0.000622756 -0.000178888 0.000711544 10 1 -0.000315003 0.000546271 0.000854132 11 6 -0.019863585 0.025096108 0.002570134 12 1 0.015544959 -0.015298576 0.001771257 13 1 -0.012890270 0.006350596 -0.003050104 14 6 0.029007891 -0.000341671 0.030035035 15 1 -0.013300009 -0.010255025 -0.007862833 16 1 0.006391246 -0.001096301 0.003725965 17 16 -0.002812919 -0.021696717 -0.007908632 18 8 -0.004069213 -0.000007719 0.001124533 19 8 0.001884907 0.001537424 0.002957708 ------------------------------------------------------------------- Cartesian Forces: Max 0.040586484 RMS 0.011512163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048554073 RMS 0.011180213 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.26143 -0.02611 0.00608 0.01020 0.01215 Eigenvalues --- 0.01350 0.01526 0.01897 0.02017 0.02298 Eigenvalues --- 0.02716 0.03001 0.03110 0.03777 0.04090 Eigenvalues --- 0.05160 0.06699 0.07535 0.08973 0.09846 Eigenvalues --- 0.10385 0.10511 0.10909 0.11123 0.11214 Eigenvalues --- 0.11604 0.12812 0.15495 0.15528 0.16710 Eigenvalues --- 0.19651 0.19984 0.25731 0.25761 0.26095 Eigenvalues --- 0.26470 0.26691 0.27164 0.27756 0.28173 Eigenvalues --- 0.29102 0.39002 0.41646 0.47165 0.49511 Eigenvalues --- 0.51395 0.52636 0.53573 0.54766 0.60203 Eigenvalues --- 0.69408 Eigenvectors required to have negative eigenvalues: A27 A24 A2 D22 D21 1 -0.33829 0.32560 0.31612 -0.31035 -0.29218 A3 A22 D20 D11 D19 1 -0.25472 -0.20366 -0.20158 -0.19383 -0.18340 RFO step: Lambda0=2.494448418D-02 Lambda=-3.09933122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.12243493 RMS(Int)= 0.00489517 Iteration 2 RMS(Cart)= 0.00663164 RMS(Int)= 0.00095955 Iteration 3 RMS(Cart)= 0.00005583 RMS(Int)= 0.00095930 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00095930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67521 0.00177 0.00000 0.05355 0.05364 2.72884 R2 2.74550 0.00719 0.00000 0.03265 0.03271 2.77821 R3 2.75029 -0.03327 0.00000 -0.06265 -0.06265 2.68764 R4 2.74734 0.00812 0.00000 0.03123 0.03126 2.77860 R5 2.62637 -0.00114 0.00000 -0.04727 -0.04727 2.57910 R6 2.57328 0.00049 0.00000 -0.01796 -0.01802 2.55525 R7 2.06475 0.00043 0.00000 0.00130 0.00130 2.06606 R8 2.68928 0.01569 0.00000 0.01981 0.01972 2.70900 R9 2.05630 0.00008 0.00000 -0.00010 -0.00010 2.05621 R10 2.57773 0.00070 0.00000 -0.01580 -0.01583 2.56190 R11 2.05620 0.00029 0.00000 0.00049 0.00049 2.05669 R12 2.06511 0.00054 0.00000 0.00263 0.00263 2.06774 R13 2.00841 0.00485 0.00000 0.00672 0.00672 2.01513 R14 2.03253 0.00296 0.00000 0.01127 0.01127 2.04380 R15 2.09736 -0.00291 0.00000 -0.01210 -0.01210 2.08527 R16 2.11596 -0.00064 0.00000 -0.00796 -0.00796 2.10800 R17 3.68749 0.00652 0.00000 0.18132 0.18132 3.86881 R18 2.69064 0.00361 0.00000 -0.00578 -0.00578 2.68486 R19 2.69529 -0.00051 0.00000 -0.00664 -0.00664 2.68865 A1 2.02374 0.00719 0.00000 -0.02569 -0.02565 1.99809 A2 2.36561 -0.04855 0.00000 0.03999 0.03984 2.40545 A3 1.89361 0.04132 0.00000 -0.01382 -0.01396 1.87965 A4 2.05992 0.00199 0.00000 -0.00834 -0.00848 2.05144 A5 2.28086 -0.02683 0.00000 0.03660 0.03597 2.31683 A6 1.94049 0.02497 0.00000 -0.03129 -0.03170 1.90879 A7 2.15280 -0.00676 0.00000 0.01110 0.01105 2.16385 A8 2.03613 0.00327 0.00000 -0.00999 -0.01003 2.02610 A9 2.09221 0.00352 0.00000 -0.00195 -0.00194 2.09026 A10 2.07234 0.00375 0.00000 -0.00068 -0.00084 2.07150 A11 2.12042 -0.00146 0.00000 0.00577 0.00583 2.12625 A12 2.08999 -0.00226 0.00000 -0.00529 -0.00521 2.08479 A13 2.07876 0.00278 0.00000 0.00118 0.00102 2.07978 A14 2.08748 -0.00191 0.00000 -0.00652 -0.00645 2.08103 A15 2.11695 -0.00088 0.00000 0.00535 0.00542 2.12237 A16 2.16837 -0.00874 0.00000 0.01838 0.01837 2.18674 A17 2.05084 0.00402 0.00000 -0.01492 -0.01494 2.03590 A18 2.06392 0.00473 0.00000 -0.00357 -0.00359 2.06033 A19 2.17350 -0.00074 0.00000 0.02643 0.02640 2.19990 A20 2.09492 0.00149 0.00000 0.01176 0.01173 2.10665 A21 2.00205 -0.00004 0.00000 -0.03659 -0.03662 1.96543 A22 1.90957 0.02066 0.00000 0.01060 0.00955 1.91912 A23 1.95748 0.00215 0.00000 0.04742 0.05046 2.00795 A24 2.27129 -0.03836 0.00000 0.08562 0.08502 2.35631 A25 1.82666 0.00026 0.00000 0.02756 0.02289 1.84955 A26 1.85747 0.00080 0.00000 -0.04832 -0.04960 1.80788 A27 1.57869 0.01940 0.00000 -0.14598 -0.14521 1.43348 A28 1.87373 0.00449 0.00000 -0.01771 -0.01770 1.85603 A29 1.96004 -0.00854 0.00000 -0.00776 -0.00774 1.95230 A30 2.24131 0.00091 0.00000 0.03481 0.03483 2.27614 D1 -0.15449 0.00132 0.00000 -0.03021 -0.02990 -0.18439 D2 2.91411 0.00497 0.00000 -0.08950 -0.09008 2.82403 D3 2.96073 -0.00058 0.00000 -0.00323 -0.00271 2.95802 D4 -0.25385 0.00307 0.00000 -0.06252 -0.06289 -0.31675 D5 0.08724 -0.00254 0.00000 0.02579 0.02554 0.11278 D6 -3.06595 -0.00088 0.00000 0.01446 0.01419 -3.05175 D7 -3.03488 0.00009 0.00000 0.00498 0.00549 -3.02938 D8 0.09512 0.00176 0.00000 -0.00635 -0.00586 0.08927 D9 1.27805 -0.01183 0.00000 -0.09463 -0.09414 1.18390 D10 -2.98631 0.00258 0.00000 -0.02635 -0.02686 -3.01317 D11 -1.05318 0.00517 0.00000 -0.13210 -0.13268 -1.18585 D12 -1.88855 -0.01389 0.00000 -0.06924 -0.06836 -1.95692 D13 0.13028 0.00051 0.00000 -0.00097 -0.00108 0.12920 D14 2.06341 0.00311 0.00000 -0.10672 -0.10690 1.95652 D15 0.13319 -0.00036 0.00000 0.02183 0.02231 0.15551 D16 -3.07733 0.00025 0.00000 0.00758 0.00804 -3.06929 D17 -2.94905 -0.00138 0.00000 0.06741 0.06651 -2.88254 D18 0.12361 -0.00076 0.00000 0.05316 0.05223 0.17584 D19 1.93494 0.01622 0.00000 0.09753 0.09775 2.03269 D20 -1.02670 0.01121 0.00000 0.09006 0.09028 -0.93643 D21 -1.27575 0.01908 0.00000 0.04195 0.04173 -1.23403 D22 2.04579 0.01407 0.00000 0.03447 0.03425 2.08004 D23 -0.02609 -0.00142 0.00000 -0.00070 -0.00107 -0.02717 D24 3.08375 -0.00033 0.00000 -0.00795 -0.00820 3.07555 D25 -3.09664 -0.00202 0.00000 0.01426 0.01397 -3.08267 D26 0.01320 -0.00094 0.00000 0.00702 0.00685 0.02005 D27 -0.04965 0.00100 0.00000 -0.00814 -0.00827 -0.05792 D28 3.09618 0.00059 0.00000 -0.00764 -0.00759 3.08859 D29 3.12313 -0.00007 0.00000 -0.00122 -0.00152 3.12160 D30 -0.01423 -0.00048 0.00000 -0.00073 -0.00084 -0.01507 D31 0.01804 0.00116 0.00000 -0.00611 -0.00599 0.01205 D32 -3.11188 -0.00052 0.00000 0.00537 0.00557 -3.10631 D33 -3.12787 0.00157 0.00000 -0.00664 -0.00671 -3.13458 D34 0.02540 -0.00010 0.00000 0.00484 0.00485 0.03024 D35 1.76072 -0.00245 0.00000 -0.02259 -0.02166 1.73907 D36 -1.96919 -0.00564 0.00000 0.00255 0.00348 -1.96571 D37 -0.58791 0.00682 0.00000 -0.07704 -0.07442 -0.66233 D38 1.96537 0.00363 0.00000 -0.05190 -0.04929 1.91608 D39 -2.42813 0.00050 0.00000 -0.05659 -0.06013 -2.48826 D40 0.12515 -0.00269 0.00000 -0.03145 -0.03500 0.09015 Item Value Threshold Converged? Maximum Force 0.048554 0.000450 NO RMS Force 0.011180 0.000300 NO Maximum Displacement 0.558655 0.001800 NO RMS Displacement 0.124347 0.001200 NO Predicted change in Energy=-5.921074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544116 0.322831 0.043791 2 6 0 0.833224 -1.078829 0.236194 3 6 0 2.210732 -1.529174 -0.012117 4 6 0 3.249847 -0.693847 -0.237654 5 6 0 3.003160 0.717909 -0.271283 6 6 0 1.731161 1.169472 -0.144662 7 1 0 2.387470 -2.604801 0.072260 8 1 0 4.266625 -1.062260 -0.357623 9 1 0 3.840395 1.400812 -0.402399 10 1 0 1.559640 2.248366 -0.206643 11 6 0 0.103522 -2.113826 0.745118 12 1 0 -0.211562 -2.981556 0.211364 13 1 0 -0.348208 -2.041618 1.725135 14 6 0 -0.601123 1.163789 -0.019308 15 1 0 -1.084429 1.216920 0.971274 16 1 0 -0.396378 2.218903 -0.317925 17 16 0 -2.159321 1.392208 -1.327446 18 8 0 -3.258659 0.688351 -0.766542 19 8 0 -2.111558 2.648252 -1.994051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444041 0.000000 3 C 2.492119 1.470373 0.000000 4 C 2.904105 2.492550 1.352182 0.000000 5 C 2.510430 2.862591 2.396767 1.433541 0.000000 6 C 1.470167 2.450755 2.744129 2.405621 1.355701 7 H 3.459739 2.184295 1.093311 2.119312 3.396689 8 H 3.992078 3.484413 2.136371 1.088099 2.184674 9 H 3.496653 3.949620 3.375343 2.182541 1.088352 10 H 2.191277 3.434242 3.838173 3.393285 2.104811 11 C 2.573574 1.364803 2.314208 3.589086 4.178480 12 H 3.393833 2.170844 2.833172 4.173318 4.924777 13 H 3.035421 2.130655 3.135095 4.314513 4.778320 14 C 1.422240 2.674317 3.893409 4.281175 3.640489 15 H 2.076483 3.080293 4.400702 4.888608 4.301320 16 H 2.147197 3.562865 4.575874 4.667495 3.716453 17 S 3.214410 4.184055 5.418665 5.899014 5.312379 18 O 3.905297 4.568579 5.949858 6.674642 6.281444 19 O 4.075903 5.247558 6.329387 6.557379 5.731884 6 7 8 9 10 6 C 0.000000 7 H 3.837047 0.000000 8 H 3.384458 2.468898 0.000000 9 H 2.137479 4.287333 2.500080 0.000000 10 H 1.094200 4.931158 4.279113 2.441006 0.000000 11 C 3.771069 2.431092 4.433200 5.256776 4.696260 12 H 4.596951 2.629879 4.905263 6.000017 5.537506 13 H 4.258053 3.245474 5.156909 5.824184 5.076969 14 C 2.335657 4.810649 5.363276 4.464305 2.424933 15 H 3.029045 5.240979 5.966105 5.116120 3.072861 16 H 2.378602 5.583025 5.701860 4.315861 1.959403 17 S 4.072399 6.213579 6.946780 6.070615 3.977421 18 O 5.051387 6.589932 7.737038 7.144002 5.095404 19 O 4.513703 7.218411 7.558241 6.286112 4.102735 11 12 13 14 15 11 C 0.000000 12 H 1.066361 0.000000 13 H 1.081530 1.787080 0.000000 14 C 3.438552 4.169994 3.658098 0.000000 15 H 3.543480 4.355061 3.424675 1.103477 0.000000 16 H 4.489154 5.230590 4.725299 1.115507 1.771840 17 S 4.659212 5.029066 4.938577 2.047286 2.543665 18 O 4.630505 4.869221 4.704456 2.801231 2.833137 19 O 5.923429 6.337868 6.239922 2.895626 3.449182 16 17 18 19 16 H 0.000000 17 S 2.193290 0.000000 18 O 3.276659 1.420765 0.000000 19 O 2.436305 1.422775 2.581439 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 0.637049 -0.059282 -0.386438 2 6 0 1.528627 1.015812 -0.019673 3 6 0 2.862356 0.652026 0.481151 4 6 0 3.362425 -0.604034 0.455819 5 6 0 2.541953 -1.661145 -0.058361 6 6 0 1.270502 -1.384930 -0.439207 7 1 0 3.491863 1.480132 0.817735 8 1 0 4.377390 -0.824191 0.780375 9 1 0 2.952910 -2.666430 -0.129247 10 1 0 0.649575 -2.211654 -0.797330 11 6 0 1.451641 2.371329 -0.158724 12 1 0 1.414465 3.082415 0.635064 13 1 0 1.263042 2.817403 -1.125758 14 6 0 -0.734095 -0.221452 -0.727655 15 1 0 -0.939660 0.258675 -1.699705 16 1 0 -1.073409 -1.279170 -0.829902 17 16 0 -2.507461 -0.045526 0.280116 18 8 0 -3.034783 1.229626 -0.058249 19 8 0 -3.157661 -1.301963 0.431429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399842 0.5168434 0.4279858 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 322.0085585918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.016066 0.001122 0.018454 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100440558020 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128837 0.033310729 0.000168731 2 6 0.009732351 -0.003470691 -0.001398392 3 6 0.002621387 -0.007196187 -0.017624334 4 6 0.000619130 -0.006406162 0.002427141 5 6 -0.003586036 0.006239922 -0.001544679 6 6 0.009364332 0.002190630 -0.015091801 7 1 -0.000462553 -0.000891045 -0.002092461 8 1 0.000356691 0.000498674 0.000458037 9 1 0.000739996 -0.000206990 0.001001683 10 1 -0.000442069 0.000468581 0.001359684 11 6 -0.030644611 0.015991638 0.010254117 12 1 0.018980954 -0.013882259 0.002225071 13 1 -0.015309539 0.006700405 -0.004885972 14 6 0.033025043 -0.003822135 0.042682054 15 1 -0.018534166 -0.011073797 -0.009711126 16 1 0.010191317 -0.001479909 0.004742259 17 16 -0.012331731 -0.019919658 -0.016751590 18 8 -0.004434653 -0.000030725 0.001731970 19 8 0.001242994 0.002978980 0.002049608 ------------------------------------------------------------------- Cartesian Forces: Max 0.042682054 RMS 0.012329059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052977571 RMS 0.012127943 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21354 -0.01311 0.00603 0.01085 0.01215 Eigenvalues --- 0.01364 0.01592 0.01907 0.02034 0.02440 Eigenvalues --- 0.02715 0.03000 0.03116 0.03847 0.04077 Eigenvalues --- 0.05042 0.06681 0.07574 0.08985 0.09879 Eigenvalues --- 0.10422 0.10527 0.10908 0.11093 0.11211 Eigenvalues --- 0.11556 0.12856 0.15470 0.15499 0.16682 Eigenvalues --- 0.19816 0.20019 0.25741 0.25760 0.26133 Eigenvalues --- 0.26473 0.26707 0.27177 0.27762 0.28173 Eigenvalues --- 0.29247 0.39368 0.41677 0.47186 0.49532 Eigenvalues --- 0.51414 0.52664 0.53571 0.54751 0.60365 Eigenvalues --- 0.69407 Eigenvectors required to have negative eigenvalues: D22 D21 D20 D19 A2 1 -0.39320 -0.36755 -0.33100 -0.30536 0.26403 D12 A24 A3 A22 A27 1 0.24776 0.23191 -0.23080 -0.22237 -0.19573 RFO step: Lambda0=3.409884758D-02 Lambda=-2.47414826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.13914850 RMS(Int)= 0.00765377 Iteration 2 RMS(Cart)= 0.01019173 RMS(Int)= 0.00090556 Iteration 3 RMS(Cart)= 0.00006803 RMS(Int)= 0.00090475 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00090475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72884 -0.00903 0.00000 -0.03404 -0.03401 2.69483 R2 2.77821 0.00563 0.00000 -0.02917 -0.02911 2.74910 R3 2.68764 -0.02819 0.00000 0.04598 0.04598 2.73362 R4 2.77860 0.00467 0.00000 -0.02462 -0.02464 2.75397 R5 2.57910 0.01057 0.00000 0.02708 0.02708 2.60618 R6 2.55525 0.00344 0.00000 0.01493 0.01487 2.57013 R7 2.06606 0.00064 0.00000 -0.00158 -0.00158 2.06448 R8 2.70900 0.01306 0.00000 -0.01504 -0.01508 2.69392 R9 2.05621 0.00011 0.00000 0.00030 0.00030 2.05651 R10 2.56190 0.00128 0.00000 0.01451 0.01453 2.57644 R11 2.05669 0.00032 0.00000 -0.00074 -0.00074 2.05595 R12 2.06774 0.00045 0.00000 -0.00237 -0.00237 2.06537 R13 2.01513 0.00457 0.00000 -0.00334 -0.00334 2.01179 R14 2.04380 0.00241 0.00000 -0.00669 -0.00669 2.03710 R15 2.08527 -0.00113 0.00000 0.00738 0.00738 2.09265 R16 2.10800 -0.00080 0.00000 0.01154 0.01154 2.11954 R17 3.86881 0.01821 0.00000 -0.21134 -0.21134 3.65747 R18 2.68486 0.00413 0.00000 0.00368 0.00368 2.68853 R19 2.68865 0.00171 0.00000 0.00308 0.00308 2.69173 A1 1.99809 0.00928 0.00000 0.02632 0.02623 2.02432 A2 2.40545 -0.05298 0.00000 -0.04331 -0.04342 2.36203 A3 1.87965 0.04370 0.00000 0.01697 0.01682 1.89647 A4 2.05144 0.00327 0.00000 0.00199 0.00192 2.05336 A5 2.31683 -0.03192 0.00000 -0.03966 -0.03962 2.27721 A6 1.90879 0.02899 0.00000 0.03797 0.03802 1.94681 A7 2.16385 -0.00756 0.00000 -0.00799 -0.00817 2.15568 A8 2.02610 0.00354 0.00000 0.00757 0.00762 2.03372 A9 2.09026 0.00404 0.00000 0.00144 0.00148 2.09174 A10 2.07150 0.00314 0.00000 0.00392 0.00373 2.07524 A11 2.12625 -0.00102 0.00000 -0.00658 -0.00649 2.11976 A12 2.08479 -0.00208 0.00000 0.00273 0.00282 2.08761 A13 2.07978 0.00194 0.00000 -0.00069 -0.00078 2.07900 A14 2.08103 -0.00157 0.00000 0.00520 0.00524 2.08627 A15 2.12237 -0.00036 0.00000 -0.00450 -0.00446 2.11791 A16 2.18674 -0.00985 0.00000 -0.01799 -0.01798 2.16876 A17 2.03590 0.00440 0.00000 0.01427 0.01426 2.05017 A18 2.06033 0.00549 0.00000 0.00376 0.00376 2.06409 A19 2.19990 -0.00236 0.00000 -0.00914 -0.00948 2.19043 A20 2.10665 0.00145 0.00000 -0.00487 -0.00520 2.10145 A21 1.96543 0.00135 0.00000 0.02086 0.02052 1.98596 A22 1.91912 0.02439 0.00000 -0.02126 -0.02144 1.89768 A23 2.00795 -0.00364 0.00000 -0.03858 -0.03609 1.97186 A24 2.35631 -0.03795 0.00000 -0.08023 -0.07996 2.27635 A25 1.84955 0.00089 0.00000 -0.01940 -0.02425 1.82530 A26 1.80788 -0.00222 0.00000 0.07204 0.07089 1.87877 A27 1.43348 0.02194 0.00000 0.11462 0.11460 1.54809 A28 1.85603 0.00340 0.00000 0.03585 0.03589 1.89193 A29 1.95230 -0.00711 0.00000 -0.01229 -0.01225 1.94005 A30 2.27614 0.00041 0.00000 -0.02899 -0.02894 2.24720 D1 -0.18439 0.00059 0.00000 0.03091 0.03098 -0.15341 D2 2.82403 0.00683 0.00000 0.03746 0.03756 2.86159 D3 2.95802 -0.00334 0.00000 0.06355 0.06335 3.02137 D4 -0.31675 0.00291 0.00000 0.07009 0.06993 -0.24682 D5 0.11278 -0.00241 0.00000 -0.01241 -0.01208 0.10070 D6 -3.05175 -0.00046 0.00000 -0.00982 -0.00950 -3.06125 D7 -3.02938 0.00032 0.00000 -0.03544 -0.03613 -3.06551 D8 0.08927 0.00226 0.00000 -0.03285 -0.03354 0.05572 D9 1.18390 -0.01405 0.00000 0.14149 0.14233 1.32623 D10 -3.01317 0.00274 0.00000 0.07423 0.07430 -2.93887 D11 -1.18585 0.00531 0.00000 0.15304 0.15283 -1.03302 D12 -1.95692 -0.01779 0.00000 0.17266 0.17304 -1.78388 D13 0.12920 -0.00101 0.00000 0.10540 0.10501 0.23421 D14 1.95652 0.00156 0.00000 0.18422 0.18354 2.14005 D15 0.15551 0.00007 0.00000 -0.03731 -0.03714 0.11837 D16 -3.06929 0.00067 0.00000 -0.02294 -0.02276 -3.09205 D17 -2.88254 -0.00065 0.00000 -0.03719 -0.03724 -2.91978 D18 0.17584 -0.00005 0.00000 -0.02282 -0.02286 0.15298 D19 2.03269 0.01633 0.00000 -0.11966 -0.11964 1.91304 D20 -0.93643 0.01284 0.00000 -0.17394 -0.17395 -1.11038 D21 -1.23403 0.02113 0.00000 -0.11507 -0.11505 -1.34908 D22 2.08004 0.01764 0.00000 -0.16934 -0.16936 1.91068 D23 -0.02717 -0.00157 0.00000 0.01515 0.01526 -0.01191 D24 3.07555 -0.00042 0.00000 0.01729 0.01725 3.09280 D25 -3.08267 -0.00214 0.00000 0.00004 0.00017 -3.08249 D26 0.02005 -0.00099 0.00000 0.00217 0.00217 0.02222 D27 -0.05792 0.00114 0.00000 0.00791 0.00784 -0.05008 D28 3.08859 0.00060 0.00000 0.00536 0.00516 3.09375 D29 3.12160 0.00000 0.00000 0.00605 0.00610 3.12770 D30 -0.01507 -0.00054 0.00000 0.00350 0.00342 -0.01165 D31 0.01205 0.00139 0.00000 -0.00775 -0.00801 0.00404 D32 -3.10631 -0.00056 0.00000 -0.01049 -0.01073 -3.11704 D33 -3.13458 0.00194 0.00000 -0.00510 -0.00525 -3.13983 D34 0.03024 -0.00001 0.00000 -0.00785 -0.00798 0.02227 D35 1.73907 -0.00260 0.00000 0.02082 0.02140 1.76046 D36 -1.96571 -0.00623 0.00000 0.00344 0.00399 -1.96172 D37 -0.66233 0.00699 0.00000 0.05462 0.05740 -0.60493 D38 1.91608 0.00336 0.00000 0.03723 0.03999 1.95607 D39 -2.48826 0.00120 0.00000 0.05589 0.05258 -2.43568 D40 0.09015 -0.00243 0.00000 0.03850 0.03517 0.12532 Item Value Threshold Converged? Maximum Force 0.052978 0.000450 NO RMS Force 0.012128 0.000300 NO Maximum Displacement 0.600400 0.001800 NO RMS Displacement 0.140986 0.001200 NO Predicted change in Energy= 1.902423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585255 0.366188 0.005574 2 6 0 0.824116 -1.029852 0.171750 3 6 0 2.188217 -1.509035 -0.011119 4 6 0 3.254671 -0.685773 -0.197294 5 6 0 3.039780 0.723079 -0.231612 6 6 0 1.767047 1.202576 -0.136380 7 1 0 2.341941 -2.587348 0.073212 8 1 0 4.266017 -1.077766 -0.285758 9 1 0 3.890745 1.393025 -0.335009 10 1 0 1.616165 2.283838 -0.187710 11 6 0 -0.010217 -2.034195 0.615810 12 1 0 -0.417261 -2.811545 0.012979 13 1 0 -0.392265 -2.020324 1.623732 14 6 0 -0.587460 1.212453 -0.028254 15 1 0 -0.957953 1.348209 1.006447 16 1 0 -0.367230 2.251740 -0.387970 17 16 0 -2.125596 1.179370 -1.202566 18 8 0 -3.200087 0.546725 -0.517485 19 8 0 -2.157233 2.330534 -2.040866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426042 0.000000 3 C 2.467027 1.457336 0.000000 4 C 2.876379 2.482374 1.360054 0.000000 5 C 2.491651 2.853881 2.399190 1.425560 0.000000 6 C 1.454761 2.442908 2.746982 2.404704 1.363392 7 H 3.437134 2.176992 1.092475 2.126555 3.396884 8 H 3.964579 3.472506 2.139784 1.088258 2.179366 9 H 3.478025 3.940984 3.380157 2.178293 1.087961 10 H 2.185754 3.425945 3.839833 3.391664 2.112955 11 C 2.547314 1.379131 2.345622 3.624758 4.197995 12 H 3.332128 2.177304 2.913010 4.248083 4.950204 13 H 3.044572 2.137491 3.097263 4.289208 4.769433 14 C 1.446572 2.657157 3.887309 4.288800 3.665748 15 H 2.085091 3.086692 4.370088 4.830350 4.231483 16 H 2.148816 3.535737 4.562428 4.667281 3.737509 17 S 3.077268 3.933219 5.220732 5.782439 5.275610 18 O 3.825572 4.376626 5.789333 6.579170 6.248901 19 O 3.945607 5.007625 6.143704 6.464176 5.732910 6 7 8 9 10 6 C 0.000000 7 H 3.839005 0.000000 8 H 3.386315 2.471794 0.000000 9 H 2.141452 4.290549 2.499614 0.000000 10 H 1.092945 4.931865 4.281556 2.447235 0.000000 11 C 3.768440 2.476497 4.473674 5.278957 4.683606 12 H 4.572382 2.768951 5.002832 6.029794 5.489811 13 H 4.260013 3.193980 5.121929 5.816510 5.083397 14 C 2.357008 4.798977 5.372863 4.492329 2.455454 15 H 2.958528 5.220042 5.902967 5.031042 2.987891 16 H 2.391481 5.564986 5.706404 4.344024 1.993738 17 S 4.036082 5.981193 6.840170 6.082323 4.031198 18 O 5.024719 6.394171 7.644304 7.143488 5.130555 19 O 4.505478 6.992672 7.480312 6.353496 4.204153 11 12 13 14 15 11 C 0.000000 12 H 1.064596 0.000000 13 H 1.077989 1.794765 0.000000 14 C 3.359874 4.027807 3.635658 0.000000 15 H 3.534326 4.310787 3.471032 1.107385 0.000000 16 H 4.416363 5.079381 4.722086 1.121611 1.763439 17 S 4.255387 4.508144 4.607650 1.935450 2.504323 18 O 4.256851 4.393574 4.365595 2.740139 2.826997 19 O 5.542424 5.804029 5.956036 2.786557 3.418969 16 17 18 19 16 H 0.000000 17 S 2.214812 0.000000 18 O 3.308916 1.422711 0.000000 19 O 2.437701 1.424404 2.567140 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 0.619144 -0.143717 -0.357894 2 6 0 1.383749 1.004489 0.003488 3 6 0 2.752937 0.790688 0.454533 4 6 0 3.374343 -0.418643 0.421112 5 6 0 2.655554 -1.549404 -0.065656 6 6 0 1.349689 -1.399799 -0.427834 7 1 0 3.306070 1.677623 0.772169 8 1 0 4.413245 -0.531828 0.724721 9 1 0 3.156494 -2.512388 -0.139007 10 1 0 0.805264 -2.280822 -0.777015 11 6 0 1.095079 2.347406 -0.119990 12 1 0 0.880430 3.010200 0.684991 13 1 0 0.965050 2.790152 -1.094222 14 6 0 -0.759110 -0.388998 -0.722345 15 1 0 -0.917560 -0.048036 -1.763949 16 1 0 -1.020053 -1.479698 -0.739470 17 16 0 -2.394565 -0.058319 0.258423 18 8 0 -2.984047 1.136276 -0.241139 19 8 0 -3.028981 -1.279306 0.626706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9874068 0.5429253 0.4501062 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 324.4895217745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 0.020492 -0.001050 -0.020826 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105059635156 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0031 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 -0.001563784 0.026352453 0.003852362 2 6 0.009232600 0.000908410 -0.000084411 3 6 0.003229959 -0.006450205 -0.015974888 4 6 -0.000034954 -0.005926090 0.001798245 5 6 -0.002829871 0.005428606 -0.001324770 6 6 0.007884357 0.001103683 -0.013658402 7 1 -0.000405486 -0.000682855 -0.001591470 8 1 0.000288183 0.000422596 0.000630112 9 1 0.000575779 -0.000227795 0.001005001 10 1 -0.000316873 0.000325783 0.000966606 11 6 -0.026558504 0.010933423 0.007561217 12 1 0.015575531 -0.014205381 0.000342458 13 1 -0.014237038 0.008503676 -0.003345664 14 6 0.020878302 0.005658865 0.023245056 15 1 -0.015291255 -0.009985907 -0.004980179 16 1 0.010353100 -0.000230665 0.005332390 17 16 -0.003453467 -0.025409960 -0.006467070 18 8 -0.004256585 0.000265146 0.001403695 19 8 0.000930004 0.003216216 0.001289713 ------------------------------------------------------------------- Cartesian Forces: Max 0.026558504 RMS 0.009630377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049263372 RMS 0.011232897 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07502 -0.01810 0.00478 0.01187 0.01228 Eigenvalues --- 0.01404 0.01871 0.01933 0.02162 0.02251 Eigenvalues --- 0.02714 0.03001 0.03124 0.03815 0.04144 Eigenvalues --- 0.04770 0.06645 0.07640 0.08911 0.09862 Eigenvalues --- 0.10372 0.10628 0.10908 0.11066 0.11211 Eigenvalues --- 0.11579 0.12610 0.15393 0.15567 0.16670 Eigenvalues --- 0.19491 0.19940 0.25724 0.25759 0.26123 Eigenvalues --- 0.26425 0.26628 0.27132 0.27769 0.28172 Eigenvalues --- 0.28910 0.38988 0.41572 0.47083 0.49557 Eigenvalues --- 0.51378 0.52745 0.53574 0.54744 0.60491 Eigenvalues --- 0.69390 Eigenvectors required to have negative eigenvalues: D19 D21 D20 A2 D14 1 -0.43482 -0.33713 -0.32307 0.24950 -0.23692 A24 A22 D22 A3 A27 1 0.23542 -0.22721 -0.22538 -0.20090 -0.18081 RFO step: Lambda0=4.586365509D-02 Lambda=-3.25189165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.12689148 RMS(Int)= 0.00758413 Iteration 2 RMS(Cart)= 0.01585410 RMS(Int)= 0.00129560 Iteration 3 RMS(Cart)= 0.00016120 RMS(Int)= 0.00128951 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00128951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69483 -0.00867 0.00000 0.01073 0.01143 2.70626 R2 2.74910 0.00398 0.00000 0.02261 0.02279 2.77189 R3 2.73362 -0.02338 0.00000 -0.02576 -0.02576 2.70786 R4 2.75397 0.00401 0.00000 0.01173 0.01216 2.76612 R5 2.60618 0.01291 0.00000 -0.00091 -0.00091 2.60528 R6 2.57013 0.00244 0.00000 -0.00472 -0.00495 2.56518 R7 2.06448 0.00049 0.00000 0.00065 0.00065 2.06512 R8 2.69392 0.01148 0.00000 0.00683 0.00614 2.70005 R9 2.05651 0.00006 0.00000 -0.00024 -0.00024 2.05627 R10 2.57644 0.00141 0.00000 -0.00716 -0.00761 2.56883 R11 2.05595 0.00021 0.00000 0.00128 0.00128 2.05723 R12 2.06537 0.00032 0.00000 0.00099 0.00099 2.06636 R13 2.01179 0.00422 0.00000 0.00244 0.00244 2.01424 R14 2.03710 0.00203 0.00000 -0.00852 -0.00852 2.02858 R15 2.09265 -0.00076 0.00000 -0.00211 -0.00211 2.09054 R16 2.11954 0.00011 0.00000 -0.01666 -0.01666 2.10288 R17 3.65747 0.00805 0.00000 0.22583 0.22583 3.88330 R18 2.68853 0.00377 0.00000 -0.00560 -0.00560 2.68293 R19 2.69173 0.00182 0.00000 -0.00131 -0.00131 2.69043 A1 2.02432 0.00825 0.00000 -0.02660 -0.02669 1.99764 A2 2.36203 -0.04926 0.00000 0.04955 0.04577 2.40780 A3 1.89647 0.04108 0.00000 -0.01970 -0.02289 1.87358 A4 2.05336 0.00331 0.00000 0.01436 0.01310 2.06645 A5 2.27721 -0.02772 0.00000 0.03947 0.03549 2.31270 A6 1.94681 0.02476 0.00000 -0.03931 -0.04313 1.90368 A7 2.15568 -0.00691 0.00000 -0.00278 -0.00197 2.15372 A8 2.03372 0.00314 0.00000 0.00524 0.00490 2.03862 A9 2.09174 0.00380 0.00000 -0.00286 -0.00336 2.08838 A10 2.07524 0.00257 0.00000 -0.00428 -0.00455 2.07068 A11 2.11976 -0.00084 0.00000 0.00029 0.00042 2.12018 A12 2.08761 -0.00170 0.00000 0.00411 0.00421 2.09182 A13 2.07900 0.00178 0.00000 0.00356 0.00321 2.08221 A14 2.08627 -0.00141 0.00000 0.00028 0.00044 2.08671 A15 2.11791 -0.00036 0.00000 -0.00387 -0.00372 2.11419 A16 2.16876 -0.00877 0.00000 0.01256 0.01313 2.18189 A17 2.05017 0.00403 0.00000 -0.00603 -0.00633 2.04384 A18 2.06409 0.00478 0.00000 -0.00647 -0.00674 2.05735 A19 2.19043 -0.00253 0.00000 -0.04114 -0.04166 2.14876 A20 2.10145 0.00173 0.00000 0.01444 0.01392 2.11536 A21 1.98596 0.00098 0.00000 0.02109 0.02056 2.00652 A22 1.89768 0.02252 0.00000 -0.00819 -0.00853 1.88915 A23 1.97186 -0.00140 0.00000 0.01345 0.01543 1.98728 A24 2.27635 -0.04005 0.00000 0.07022 0.07013 2.34648 A25 1.82530 -0.00029 0.00000 0.03526 0.03371 1.85901 A26 1.87877 0.00052 0.00000 -0.03050 -0.03111 1.84766 A27 1.54809 0.02381 0.00000 -0.09042 -0.08975 1.45834 A28 1.89193 0.00374 0.00000 -0.06325 -0.06311 1.82882 A29 1.94005 -0.00649 0.00000 0.06765 0.06779 2.00784 A30 2.24720 -0.00005 0.00000 0.01472 0.01490 2.26210 D1 -0.15341 0.00108 0.00000 -0.02170 -0.02248 -0.17589 D2 2.86159 0.00704 0.00000 0.13308 0.13585 2.99744 D3 3.02137 -0.00286 0.00000 -0.16775 -0.17006 2.85131 D4 -0.24682 0.00309 0.00000 -0.01297 -0.01173 -0.25855 D5 0.10070 -0.00244 0.00000 -0.00442 -0.00257 0.09812 D6 -3.06125 -0.00037 0.00000 -0.00067 0.00104 -3.06021 D7 -3.06551 -0.00108 0.00000 0.10532 0.10222 -2.96330 D8 0.05572 0.00099 0.00000 0.10906 0.10583 0.16155 D9 1.32623 -0.01099 0.00000 -0.09317 -0.09174 1.23449 D10 -2.93887 0.00209 0.00000 -0.04715 -0.04629 -2.98516 D11 -1.03302 0.00672 0.00000 -0.11726 -0.11627 -1.14929 D12 -1.78388 -0.01443 0.00000 -0.23154 -0.23229 -2.01617 D13 0.23421 -0.00135 0.00000 -0.18552 -0.18685 0.04736 D14 2.14005 0.00329 0.00000 -0.25562 -0.25682 1.88323 D15 0.11837 -0.00014 0.00000 0.03606 0.03561 0.15398 D16 -3.09205 0.00051 0.00000 0.02926 0.02865 -3.06341 D17 -2.91978 -0.00153 0.00000 -0.09529 -0.09259 -3.01237 D18 0.15298 -0.00088 0.00000 -0.10209 -0.09955 0.05343 D19 1.91304 0.01446 0.00000 -0.15307 -0.15303 1.76002 D20 -1.11038 0.01245 0.00000 -0.09304 -0.09307 -1.20345 D21 -1.34908 0.01916 0.00000 -0.00299 -0.00296 -1.35204 D22 1.91068 0.01714 0.00000 0.05704 0.05700 1.96768 D23 -0.01191 -0.00147 0.00000 -0.01888 -0.01761 -0.02952 D24 3.09280 -0.00045 0.00000 -0.01514 -0.01483 3.07797 D25 -3.08249 -0.00210 0.00000 -0.01217 -0.01077 -3.09326 D26 0.02222 -0.00108 0.00000 -0.00844 -0.00799 0.01423 D27 -0.05008 0.00117 0.00000 -0.00815 -0.00833 -0.05841 D28 3.09375 0.00046 0.00000 0.00362 0.00271 3.09646 D29 3.12770 0.00016 0.00000 -0.01174 -0.01098 3.11672 D30 -0.01165 -0.00055 0.00000 0.00004 0.00005 -0.01160 D31 0.00404 0.00120 0.00000 0.01918 0.01789 0.02194 D32 -3.11704 -0.00088 0.00000 0.01540 0.01425 -3.10279 D33 -3.13983 0.00191 0.00000 0.00719 0.00668 -3.13315 D34 0.02227 -0.00016 0.00000 0.00341 0.00304 0.02531 D35 1.76046 -0.00263 0.00000 0.04819 0.04888 1.80934 D36 -1.96172 -0.00593 0.00000 0.07607 0.07669 -1.88504 D37 -0.60493 0.00754 0.00000 0.01760 0.01859 -0.58635 D38 1.95607 0.00424 0.00000 0.04548 0.04640 2.00246 D39 -2.43568 0.00012 0.00000 0.01162 0.01005 -2.42563 D40 0.12532 -0.00318 0.00000 0.03950 0.03786 0.16317 Item Value Threshold Converged? Maximum Force 0.049263 0.000450 NO RMS Force 0.011233 0.000300 NO Maximum Displacement 0.427181 0.001800 NO RMS Displacement 0.135794 0.001200 NO Predicted change in Energy= 4.169689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554550 0.340843 0.146552 2 6 0 0.851566 -1.047486 0.334212 3 6 0 2.203861 -1.517527 0.029284 4 6 0 3.237732 -0.685288 -0.255528 5 6 0 2.993131 0.721849 -0.295814 6 6 0 1.726657 1.182337 -0.117298 7 1 0 2.381545 -2.592836 0.109209 8 1 0 4.244022 -1.065062 -0.420399 9 1 0 3.819802 1.405578 -0.480919 10 1 0 1.559738 2.260577 -0.189520 11 6 0 0.082899 -2.118210 0.738419 12 1 0 -0.325735 -2.830982 0.059381 13 1 0 -0.276363 -2.195585 1.747031 14 6 0 -0.604915 1.174890 0.031146 15 1 0 -1.091503 1.230609 1.023090 16 1 0 -0.378081 2.222113 -0.269160 17 16 0 -2.118290 1.352360 -1.347634 18 8 0 -3.235071 0.717106 -0.743540 19 8 0 -2.066891 2.526615 -2.151028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432093 0.000000 3 C 2.487472 1.463770 0.000000 4 C 2.900703 2.484507 1.357435 0.000000 5 C 2.507495 2.848470 2.396548 1.428806 0.000000 6 C 1.466822 2.437572 2.745629 2.406342 1.359365 7 H 3.456266 2.186223 1.092817 2.122458 3.394881 8 H 3.988760 3.475415 2.137569 1.088132 2.184789 9 H 3.491311 3.936037 3.378775 2.182046 1.088639 10 H 2.192881 3.423314 3.838859 3.390891 2.105611 11 C 2.572878 1.378652 2.315636 3.604743 4.195834 12 H 3.292867 2.154629 2.850425 4.171506 4.874796 13 H 3.112140 2.141591 3.092237 4.317419 4.834690 14 C 1.432939 2.674349 3.890802 4.278830 3.641165 15 H 2.066275 3.072423 4.404466 4.903856 4.322335 16 H 2.140513 3.544907 4.554164 4.639750 3.690064 17 S 3.224877 4.172279 5.367787 5.833668 5.256471 18 O 3.910890 4.579949 5.930668 6.640937 6.244276 19 O 4.114417 5.240993 6.272812 6.484464 5.683557 6 7 8 9 10 6 C 0.000000 7 H 3.838244 0.000000 8 H 3.388186 2.466455 0.000000 9 H 2.136190 4.290005 2.507527 0.000000 10 H 1.093471 4.931554 4.280019 2.433891 0.000000 11 C 3.785209 2.430010 4.446001 5.279044 4.713374 12 H 4.511126 2.718191 4.922534 5.951961 5.435156 13 H 4.347203 3.147180 5.139039 5.891579 5.194119 14 C 2.336305 4.808409 5.360362 4.460218 2.431693 15 H 3.040533 5.245567 5.985115 5.139414 3.091979 16 H 2.352471 5.562593 5.673821 4.281798 1.939836 17 S 4.040576 6.159178 6.868968 6.001247 3.961562 18 O 5.022685 6.574897 7.695283 7.093250 5.067488 19 O 4.509341 7.148849 7.464774 6.220863 4.131674 11 12 13 14 15 11 C 0.000000 12 H 1.065888 0.000000 13 H 1.073478 1.803976 0.000000 14 C 3.437708 4.015688 3.796355 0.000000 15 H 3.560175 4.244014 3.595462 1.106266 0.000000 16 H 4.479523 5.064035 4.857101 1.112795 1.778191 17 S 4.608873 4.763748 5.055449 2.054953 2.586396 18 O 4.609137 4.658095 4.841556 2.779824 2.824809 19 O 5.877491 6.051560 6.379657 2.954051 3.564553 16 17 18 19 16 H 0.000000 17 S 2.224388 0.000000 18 O 3.263813 1.419745 0.000000 19 O 2.546807 1.423713 2.572934 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 0.656747 -0.037341 -0.482390 2 6 0 1.540425 1.013845 -0.076172 3 6 0 2.839863 0.650597 0.491399 4 6 0 3.325299 -0.617064 0.495789 5 6 0 2.516938 -1.661869 -0.048657 6 6 0 1.264422 -1.372343 -0.490528 7 1 0 3.461978 1.469111 0.861878 8 1 0 4.320433 -0.843100 0.873473 9 1 0 2.908293 -2.676832 -0.091397 10 1 0 0.652445 -2.195973 -0.868413 11 6 0 1.415994 2.386869 -0.074402 12 1 0 1.182999 2.949330 0.800509 13 1 0 1.389787 2.944069 -0.991569 14 6 0 -0.731902 -0.198062 -0.797249 15 1 0 -0.928854 0.306311 -1.761948 16 1 0 -1.044770 -1.258303 -0.924984 17 16 0 -2.477117 -0.054666 0.278155 18 8 0 -3.035916 1.193626 -0.102879 19 8 0 -3.123477 -1.294594 0.546032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9072293 0.5224099 0.4344150 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 322.1788644363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 -0.025114 0.001496 0.019702 Ang= -3.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112714425917 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 1.0033 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 -0.002952757 0.035908836 -0.007595573 2 6 0.004693342 -0.008675964 -0.007843090 3 6 0.004980007 -0.002556188 -0.015890439 4 6 -0.000435708 -0.008795764 0.003036161 5 6 -0.004697157 0.008218513 -0.001446910 6 6 0.012497377 0.000989720 -0.011407485 7 1 -0.000956609 -0.000704045 -0.001615927 8 1 0.000547144 0.000883575 0.000467865 9 1 0.001018310 -0.000566931 0.000816194 10 1 -0.000702482 0.000593650 0.001480339 11 6 -0.026552733 0.018374461 0.010200770 12 1 0.018122218 -0.018067929 -0.000087803 13 1 -0.016345331 0.007922233 -0.000442137 14 6 0.034581160 -0.004676908 0.046364580 15 1 -0.019156859 -0.009704334 -0.011737991 16 1 0.006392523 -0.000904311 0.003564796 17 16 -0.008151889 -0.018960145 -0.013494961 18 8 -0.005760226 -0.000808340 0.002093059 19 8 0.002879670 0.001529872 0.003538552 ------------------------------------------------------------------- Cartesian Forces: Max 0.046364580 RMS 0.012632834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053826361 RMS 0.012127756 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02867 0.00346 0.00718 0.01171 0.01219 Eigenvalues --- 0.01453 0.01712 0.01876 0.01953 0.02160 Eigenvalues --- 0.02722 0.03002 0.03108 0.03634 0.04103 Eigenvalues --- 0.04473 0.06638 0.07558 0.08910 0.09819 Eigenvalues --- 0.10341 0.10703 0.10909 0.11026 0.11206 Eigenvalues --- 0.11499 0.12523 0.15338 0.15595 0.16643 Eigenvalues --- 0.19497 0.19945 0.25719 0.25758 0.26137 Eigenvalues --- 0.26397 0.26608 0.27130 0.27764 0.28172 Eigenvalues --- 0.28973 0.38812 0.41686 0.47322 0.49570 Eigenvalues --- 0.51386 0.52761 0.53576 0.54798 0.60722 Eigenvalues --- 0.69387 Eigenvectors required to have negative eigenvalues: R17 D12 D9 D21 D14 1 -0.51682 0.38289 0.30830 -0.25411 0.24375 A26 D19 D22 A27 A22 1 0.24289 -0.20915 -0.19592 0.18653 -0.17320 RFO step: Lambda0=2.708957908D-02 Lambda=-7.44925238D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.15091013 RMS(Int)= 0.00561911 Iteration 2 RMS(Cart)= 0.00861255 RMS(Int)= 0.00088469 Iteration 3 RMS(Cart)= 0.00002627 RMS(Int)= 0.00088459 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00088459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70626 -0.00707 0.00000 -0.02333 -0.02334 2.68292 R2 2.77189 0.00714 0.00000 -0.02237 -0.02236 2.74953 R3 2.70786 -0.03068 0.00000 0.01627 0.01627 2.72414 R4 2.76612 0.00495 0.00000 -0.01304 -0.01303 2.75309 R5 2.60528 0.01026 0.00000 0.01390 0.01390 2.61917 R6 2.56518 0.00170 0.00000 0.00452 0.00452 2.56970 R7 2.06512 0.00042 0.00000 -0.00137 -0.00137 2.06376 R8 2.70005 0.01332 0.00000 -0.00141 -0.00142 2.69864 R9 2.05627 0.00013 0.00000 0.00000 0.00000 2.05627 R10 2.56883 -0.00013 0.00000 0.00614 0.00614 2.57497 R11 2.05723 0.00028 0.00000 -0.00074 -0.00074 2.05649 R12 2.06636 0.00059 0.00000 -0.00143 -0.00143 2.06493 R13 2.01424 0.00519 0.00000 0.00679 0.00679 2.02103 R14 2.02858 0.00448 0.00000 0.00125 0.00125 2.02983 R15 2.09054 -0.00259 0.00000 0.00399 0.00399 2.09453 R16 2.10288 -0.00051 0.00000 0.01249 0.01249 2.11537 R17 3.88330 0.01183 0.00000 -0.18118 -0.18118 3.70212 R18 2.68293 0.00578 0.00000 0.00848 0.00848 2.69141 R19 2.69043 -0.00063 0.00000 0.00380 0.00380 2.69422 A1 1.99764 0.00884 0.00000 0.02452 0.02451 2.02214 A2 2.40780 -0.05383 0.00000 -0.08436 -0.08447 2.32333 A3 1.87358 0.04474 0.00000 0.06117 0.06123 1.93481 A4 2.06645 0.00178 0.00000 0.00109 0.00096 2.06742 A5 2.31270 -0.02900 0.00000 -0.04891 -0.04885 2.26386 A6 1.90368 0.02719 0.00000 0.04786 0.04793 1.95161 A7 2.15372 -0.00598 0.00000 -0.00948 -0.00958 2.14414 A8 2.03862 0.00226 0.00000 0.00235 0.00238 2.04100 A9 2.08838 0.00374 0.00000 0.00785 0.00787 2.09625 A10 2.07068 0.00323 0.00000 0.00513 0.00502 2.07570 A11 2.12018 -0.00065 0.00000 -0.00094 -0.00090 2.11928 A12 2.09182 -0.00254 0.00000 -0.00399 -0.00394 2.08788 A13 2.08221 0.00139 0.00000 0.00150 0.00143 2.08364 A14 2.08671 -0.00177 0.00000 -0.00180 -0.00177 2.08495 A15 2.11419 0.00038 0.00000 0.00035 0.00038 2.11457 A16 2.18189 -0.00900 0.00000 -0.01782 -0.01789 2.16399 A17 2.04384 0.00364 0.00000 0.00822 0.00824 2.05207 A18 2.05735 0.00539 0.00000 0.00973 0.00975 2.06710 A19 2.14876 0.00160 0.00000 -0.00298 -0.00305 2.14571 A20 2.11536 0.00024 0.00000 0.00310 0.00303 2.11839 A21 2.00652 -0.00098 0.00000 0.00329 0.00321 2.00973 A22 1.88915 0.02682 0.00000 0.02818 0.02696 1.91611 A23 1.98728 -0.00013 0.00000 -0.03632 -0.03190 1.95538 A24 2.34648 -0.03801 0.00000 -0.10794 -0.10803 2.23845 A25 1.85901 -0.00014 0.00000 -0.02946 -0.03183 1.82718 A26 1.84766 -0.00452 0.00000 0.02865 0.02670 1.87437 A27 1.45834 0.01844 0.00000 0.13565 0.13682 1.59516 A28 1.82882 0.00511 0.00000 0.04155 0.04153 1.87035 A29 2.00784 -0.01070 0.00000 -0.03847 -0.03850 1.96934 A30 2.26210 0.00194 0.00000 -0.02278 -0.02281 2.23929 D1 -0.17589 0.00138 0.00000 0.03133 0.03141 -0.14448 D2 2.99744 0.00206 0.00000 0.02845 0.02872 3.02616 D3 2.85131 0.00201 0.00000 0.05538 0.05487 2.90618 D4 -0.25855 0.00268 0.00000 0.05250 0.05218 -0.20637 D5 0.09812 -0.00329 0.00000 -0.02394 -0.02356 0.07456 D6 -3.06021 -0.00140 0.00000 -0.01484 -0.01445 -3.07466 D7 -2.96330 0.00219 0.00000 -0.03171 -0.03274 -2.99604 D8 0.16155 0.00409 0.00000 -0.02261 -0.02363 0.13792 D9 1.23449 -0.01541 0.00000 0.06640 0.06723 1.30172 D10 -2.98516 0.00255 0.00000 0.02642 0.02600 -2.95916 D11 -1.14929 0.00394 0.00000 0.12086 0.12125 -1.02804 D12 -2.01617 -0.01590 0.00000 0.08845 0.08874 -1.92743 D13 0.04736 0.00206 0.00000 0.04846 0.04751 0.09488 D14 1.88323 0.00344 0.00000 0.14291 0.14276 2.02599 D15 0.15398 0.00018 0.00000 -0.02454 -0.02443 0.12955 D16 -3.06341 0.00056 0.00000 -0.01308 -0.01298 -3.07639 D17 -3.01237 -0.00123 0.00000 -0.02381 -0.02375 -3.03612 D18 0.05343 -0.00086 0.00000 -0.01236 -0.01230 0.04113 D19 1.76002 0.02074 0.00000 0.03041 0.03033 1.79034 D20 -1.20345 0.01476 0.00000 0.00604 0.00595 -1.19750 D21 -1.35204 0.02162 0.00000 0.02820 0.02830 -1.32374 D22 1.96768 0.01564 0.00000 0.00383 0.00392 1.97160 D23 -0.02952 -0.00214 0.00000 0.00072 0.00093 -0.02859 D24 3.07797 -0.00068 0.00000 0.00729 0.00730 3.08528 D25 -3.09326 -0.00245 0.00000 -0.01079 -0.01061 -3.10387 D26 0.01423 -0.00099 0.00000 -0.00422 -0.00424 0.00999 D27 -0.05841 0.00126 0.00000 0.01020 0.01011 -0.04830 D28 3.09646 0.00105 0.00000 0.00595 0.00566 3.10212 D29 3.11672 -0.00021 0.00000 0.00369 0.00380 3.12051 D30 -0.01160 -0.00042 0.00000 -0.00056 -0.00066 -0.01226 D31 0.02194 0.00189 0.00000 0.00282 0.00242 0.02436 D32 -3.10279 0.00000 0.00000 -0.00633 -0.00675 -3.10954 D33 -3.13315 0.00209 0.00000 0.00712 0.00693 -3.12621 D34 0.02531 0.00019 0.00000 -0.00203 -0.00223 0.02307 D35 1.80934 -0.00285 0.00000 -0.01049 -0.00848 1.80085 D36 -1.88504 -0.00635 0.00000 -0.04237 -0.04035 -1.92539 D37 -0.58635 0.00669 0.00000 0.04162 0.04284 -0.54350 D38 2.00246 0.00319 0.00000 0.00974 0.01098 2.01344 D39 -2.42563 0.00179 0.00000 0.03762 0.03437 -2.39127 D40 0.16317 -0.00171 0.00000 0.00574 0.00250 0.16567 Item Value Threshold Converged? Maximum Force 0.053826 0.000450 NO RMS Force 0.012128 0.000300 NO Maximum Displacement 0.610771 0.001800 NO RMS Displacement 0.153275 0.001200 NO Predicted change in Energy=-1.671385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611560 0.417670 0.121522 2 6 0 0.838528 -0.975658 0.272486 3 6 0 2.173415 -1.494458 0.005272 4 6 0 3.242363 -0.689983 -0.238240 5 6 0 3.049560 0.724673 -0.268591 6 6 0 1.794843 1.231968 -0.110317 7 1 0 2.305310 -2.576752 0.067807 8 1 0 4.239629 -1.100197 -0.383908 9 1 0 3.905388 1.378203 -0.425883 10 1 0 1.660535 2.314937 -0.166578 11 6 0 -0.045985 -1.984306 0.620736 12 1 0 -0.465563 -2.661754 -0.092572 13 1 0 -0.461812 -2.046851 1.609145 14 6 0 -0.584518 1.219489 0.054048 15 1 0 -1.032298 1.311024 1.063811 16 1 0 -0.367098 2.272721 -0.256596 17 16 0 -2.058056 1.093990 -1.230834 18 8 0 -3.138589 0.443773 -0.568943 19 8 0 -2.108558 2.203409 -2.124882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.471667 1.456874 0.000000 4 C 2.877056 2.474041 1.359827 0.000000 5 C 2.488028 2.841224 2.401494 1.428057 0.000000 6 C 1.454987 2.436122 2.755009 2.409476 1.362613 7 H 3.440674 2.181020 1.092093 2.128763 3.400953 8 H 3.965131 3.466101 2.139192 1.088133 2.181677 9 H 3.474418 3.928615 3.381983 2.179955 1.088248 10 H 2.187000 3.420012 3.847605 3.396595 2.113938 11 C 2.539896 1.386006 2.354673 3.636805 4.208548 12 H 3.269386 2.162601 2.887275 4.202121 4.884154 13 H 3.072298 2.150580 3.134001 4.356011 4.851492 14 C 1.441551 2.625156 3.869636 4.286787 3.681775 15 H 2.094818 3.058610 4.389514 4.896131 4.333667 16 H 2.131187 3.505057 4.551310 4.669707 3.751020 17 S 3.068081 3.864403 5.112080 5.679986 5.210571 18 O 3.813272 4.305838 5.683647 6.489324 6.201798 19 O 3.954015 4.953701 6.045417 6.368948 5.677909 6 7 8 9 10 6 C 0.000000 7 H 3.846902 0.000000 8 H 3.389812 2.475046 0.000000 9 H 2.139011 4.294840 2.501189 0.000000 10 H 1.092714 4.939564 4.285102 2.446237 0.000000 11 C 3.777236 2.487029 4.489705 5.292942 4.692075 12 H 4.502313 2.776812 4.966102 5.961340 5.412321 13 H 4.335861 3.211461 5.193454 5.911410 5.165534 14 C 2.385064 4.771032 5.370768 4.518273 2.507777 15 H 3.062279 5.219814 5.975207 5.157950 3.126187 16 H 2.403862 5.546566 5.710930 4.368405 2.030069 17 S 4.014900 5.848057 6.722542 6.024234 4.056016 18 O 5.017005 6.258199 7.540304 7.107126 5.166695 19 O 4.498745 6.865861 7.365072 6.303579 4.248936 11 12 13 14 15 11 C 0.000000 12 H 1.069481 0.000000 13 H 1.074139 1.809409 0.000000 14 C 3.297796 3.885833 3.619718 0.000000 15 H 3.468189 4.176287 3.449372 1.108380 0.000000 16 H 4.358338 4.938183 4.706236 1.119405 1.763753 17 S 4.117360 4.235244 4.525302 1.959078 2.522831 18 O 4.107932 4.125081 4.255868 2.741009 2.802583 19 O 5.415680 5.522638 5.892320 2.835230 3.481731 16 17 18 19 16 H 0.000000 17 S 2.279887 0.000000 18 O 3.335232 1.424231 0.000000 19 O 2.554991 1.425722 2.564805 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 0.633493 -0.155609 -0.483707 2 6 0 1.352809 1.001804 -0.085399 3 6 0 2.686850 0.831408 0.474761 4 6 0 3.329747 -0.366627 0.497689 5 6 0 2.661628 -1.519080 -0.016912 6 6 0 1.379875 -1.404427 -0.464884 7 1 0 3.192696 1.731453 0.830720 8 1 0 4.346396 -0.457814 0.874708 9 1 0 3.181657 -2.474829 -0.036874 10 1 0 0.873023 -2.302157 -0.827108 11 6 0 0.971857 2.334150 -0.112648 12 1 0 0.660027 2.867803 0.760144 13 1 0 0.838688 2.858857 -1.040400 14 6 0 -0.747137 -0.387992 -0.827115 15 1 0 -0.957461 0.023171 -1.834693 16 1 0 -0.980953 -1.479453 -0.911441 17 16 0 -2.338739 -0.083146 0.273729 18 8 0 -2.950166 1.115053 -0.194148 19 8 0 -2.968457 -1.294860 0.683468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501281 0.5566137 0.4630931 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 325.1217518325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 0.026282 -0.001411 -0.027030 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.960608031291E-01 A.U. after 19 cycles NFock= 18 Conv=0.85D-08 -V/T= 1.0028 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 -0.003533804 0.025953808 -0.002912541 2 6 0.004293511 -0.011397850 -0.004525101 3 6 0.003052423 -0.003163174 -0.012612446 4 6 0.000223701 -0.004924746 0.001824391 5 6 -0.002143564 0.004820684 -0.001081912 6 6 0.006200150 0.001875465 -0.009075886 7 1 -0.000715989 -0.000329672 -0.001115811 8 1 0.000485494 0.000647038 0.000427438 9 1 0.000745428 -0.000441857 0.000624918 10 1 -0.000841953 0.000132251 0.001045365 11 6 -0.022587234 0.015515309 0.004890082 12 1 0.015357807 -0.015727701 0.002198089 13 1 -0.012914066 0.008431305 -0.002093567 14 6 0.024094170 0.009212165 0.027835418 15 1 -0.013857923 -0.010370237 -0.007661898 16 1 0.004643493 -0.000762661 0.003388734 17 16 -0.001023727 -0.021443554 -0.005012671 18 8 -0.003631107 0.000053025 0.000943857 19 8 0.002153189 0.001920402 0.002913541 ------------------------------------------------------------------- Cartesian Forces: Max 0.027835418 RMS 0.009442857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042185159 RMS 0.009915608 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03845 0.00223 0.00648 0.01202 0.01211 Eigenvalues --- 0.01437 0.01798 0.01916 0.02048 0.02541 Eigenvalues --- 0.02717 0.03001 0.03154 0.03681 0.03985 Eigenvalues --- 0.04857 0.06699 0.07992 0.08900 0.09929 Eigenvalues --- 0.10356 0.10799 0.10910 0.11101 0.11220 Eigenvalues --- 0.11603 0.12632 0.15415 0.15609 0.16706 Eigenvalues --- 0.19317 0.19997 0.25708 0.25761 0.26125 Eigenvalues --- 0.26415 0.26608 0.27180 0.27783 0.28173 Eigenvalues --- 0.29171 0.38016 0.41338 0.46868 0.49493 Eigenvalues --- 0.51369 0.52789 0.53582 0.54452 0.60169 Eigenvalues --- 0.69400 Eigenvectors required to have negative eigenvalues: R17 D12 D9 D19 D14 1 -0.50877 0.33602 0.27980 -0.24546 0.24247 D21 A26 A27 D20 D22 1 -0.24056 0.23720 0.22202 -0.19735 -0.19245 RFO step: Lambda0=7.872095660D-03 Lambda=-5.94862755D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.16294520 RMS(Int)= 0.00658755 Iteration 2 RMS(Cart)= 0.01011201 RMS(Int)= 0.00107392 Iteration 3 RMS(Cart)= 0.00003033 RMS(Int)= 0.00107374 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00107374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00260 0.00000 -0.00850 -0.00849 2.67444 R2 2.74953 0.00304 0.00000 -0.02610 -0.02608 2.72344 R3 2.72414 -0.02322 0.00000 0.00630 0.00630 2.73043 R4 2.75309 0.00363 0.00000 -0.01414 -0.01413 2.73897 R5 2.61917 0.00813 0.00000 0.00861 0.00861 2.62778 R6 2.56970 0.00312 0.00000 0.00977 0.00976 2.57946 R7 2.06376 0.00018 0.00000 -0.00247 -0.00247 2.06129 R8 2.69864 0.01001 0.00000 -0.00238 -0.00240 2.69624 R9 2.05627 0.00014 0.00000 0.00023 0.00023 2.05650 R10 2.57497 0.00147 0.00000 0.01077 0.01077 2.58573 R11 2.05649 0.00023 0.00000 -0.00045 -0.00045 2.05604 R12 2.06493 0.00018 0.00000 -0.00259 -0.00259 2.06235 R13 2.02103 0.00247 0.00000 0.00319 0.00319 2.02422 R14 2.02983 0.00258 0.00000 0.00075 0.00075 2.03058 R15 2.09453 -0.00224 0.00000 0.00065 0.00065 2.09519 R16 2.11537 -0.00076 0.00000 0.00527 0.00527 2.12064 R17 3.70212 0.00389 0.00000 -0.15773 -0.15773 3.54439 R18 2.69141 0.00317 0.00000 0.00666 0.00666 2.69807 R19 2.69422 -0.00041 0.00000 0.00277 0.00277 2.69700 A1 2.02214 0.00824 0.00000 0.02785 0.02783 2.04998 A2 2.32333 -0.04219 0.00000 -0.08674 -0.08680 2.23653 A3 1.93481 0.03383 0.00000 0.05964 0.05968 1.99449 A4 2.06742 0.00068 0.00000 -0.00122 -0.00131 2.06611 A5 2.26386 -0.02320 0.00000 -0.05920 -0.05916 2.20470 A6 1.95161 0.02250 0.00000 0.06025 0.06028 2.01189 A7 2.14414 -0.00531 0.00000 -0.01231 -0.01242 2.13172 A8 2.04100 0.00208 0.00000 0.00440 0.00444 2.04544 A9 2.09625 0.00325 0.00000 0.00850 0.00852 2.10478 A10 2.07570 0.00290 0.00000 0.00793 0.00781 2.08352 A11 2.11928 -0.00070 0.00000 -0.00310 -0.00305 2.11623 A12 2.08788 -0.00217 0.00000 -0.00469 -0.00464 2.08324 A13 2.08364 0.00149 0.00000 0.00360 0.00351 2.08714 A14 2.08495 -0.00154 0.00000 -0.00228 -0.00224 2.08270 A15 2.11457 0.00005 0.00000 -0.00128 -0.00124 2.11333 A16 2.16399 -0.00780 0.00000 -0.02177 -0.02185 2.14214 A17 2.05207 0.00290 0.00000 0.00862 0.00863 2.06071 A18 2.06710 0.00491 0.00000 0.01323 0.01324 2.08033 A19 2.14571 0.00141 0.00000 0.00042 0.00032 2.14603 A20 2.11839 -0.00009 0.00000 0.00300 0.00290 2.12129 A21 2.00973 -0.00065 0.00000 -0.00009 -0.00019 2.00954 A22 1.91611 0.02071 0.00000 0.03606 0.03273 1.94884 A23 1.95538 0.00345 0.00000 -0.00605 -0.00073 1.95465 A24 2.23845 -0.03652 0.00000 -0.13898 -0.13942 2.09903 A25 1.82718 -0.00005 0.00000 -0.01446 -0.01627 1.81091 A26 1.87437 -0.00090 0.00000 0.01714 0.01344 1.88781 A27 1.59516 0.01753 0.00000 0.13434 0.13619 1.73135 A28 1.87035 0.00440 0.00000 0.03787 0.03780 1.90814 A29 1.96934 -0.00915 0.00000 -0.04642 -0.04649 1.92285 A30 2.23929 0.00144 0.00000 -0.01556 -0.01565 2.22364 D1 -0.14448 0.00165 0.00000 0.03251 0.03269 -0.11179 D2 3.02616 0.00211 0.00000 0.03928 0.03933 3.06549 D3 2.90618 0.00211 0.00000 0.04828 0.04805 2.95423 D4 -0.20637 0.00257 0.00000 0.05506 0.05469 -0.15168 D5 0.07456 -0.00277 0.00000 -0.02465 -0.02443 0.05013 D6 -3.07466 -0.00108 0.00000 -0.01243 -0.01222 -3.08688 D7 -2.99604 0.00059 0.00000 -0.02956 -0.03024 -3.02627 D8 0.13792 0.00229 0.00000 -0.01734 -0.01802 0.11990 D9 1.30172 -0.01275 0.00000 0.01427 0.01505 1.31678 D10 -2.95916 0.00217 0.00000 0.01536 0.01510 -2.94406 D11 -1.02804 0.00469 0.00000 0.10510 0.10516 -0.92289 D12 -1.92743 -0.01309 0.00000 0.02865 0.02904 -1.89838 D13 0.09488 0.00184 0.00000 0.02974 0.02909 0.12397 D14 2.02599 0.00436 0.00000 0.11948 0.11915 2.14514 D15 0.12955 -0.00037 0.00000 -0.02478 -0.02455 0.10500 D16 -3.07639 0.00011 0.00000 -0.01389 -0.01366 -3.09005 D17 -3.03612 -0.00143 0.00000 -0.03216 -0.03228 -3.06839 D18 0.04113 -0.00096 0.00000 -0.02127 -0.02139 0.01975 D19 1.79034 0.01830 0.00000 0.06263 0.06258 1.85292 D20 -1.19750 0.01292 0.00000 0.03548 0.03542 -1.16208 D21 -1.32374 0.01897 0.00000 0.06973 0.06979 -1.25395 D22 1.97160 0.01359 0.00000 0.04258 0.04264 2.01424 D23 -0.02859 -0.00161 0.00000 0.00028 0.00043 -0.02816 D24 3.08528 -0.00045 0.00000 0.00634 0.00635 3.09163 D25 -3.10387 -0.00204 0.00000 -0.01077 -0.01065 -3.11452 D26 0.00999 -0.00088 0.00000 -0.00471 -0.00472 0.00527 D27 -0.04830 0.00112 0.00000 0.01036 0.01030 -0.03800 D28 3.10212 0.00077 0.00000 0.00525 0.00504 3.10716 D29 3.12051 -0.00004 0.00000 0.00439 0.00447 3.12498 D30 -0.01226 -0.00039 0.00000 -0.00071 -0.00079 -0.01304 D31 0.02436 0.00131 0.00000 0.00266 0.00238 0.02673 D32 -3.10954 -0.00039 0.00000 -0.00964 -0.00995 -3.11949 D33 -3.12621 0.00166 0.00000 0.00785 0.00772 -3.11849 D34 0.02307 -0.00004 0.00000 -0.00445 -0.00460 0.01847 D35 1.80085 -0.00247 0.00000 -0.01255 -0.00950 1.79135 D36 -1.92539 -0.00567 0.00000 -0.04662 -0.04353 -1.96892 D37 -0.54350 0.00656 0.00000 0.06788 0.06798 -0.47552 D38 2.01344 0.00336 0.00000 0.03381 0.03396 2.04740 D39 -2.39127 0.00088 0.00000 0.03648 0.03326 -2.35801 D40 0.16567 -0.00232 0.00000 0.00241 -0.00077 0.16490 Item Value Threshold Converged? Maximum Force 0.042185 0.000450 NO RMS Force 0.009916 0.000300 NO Maximum Displacement 0.628251 0.001800 NO RMS Displacement 0.165469 0.001200 NO Predicted change in Energy=-2.101194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664346 0.499831 0.107292 2 6 0 0.819767 -0.902355 0.219781 3 6 0 2.130069 -1.471991 -0.023900 4 6 0 3.231655 -0.694584 -0.236847 5 6 0 3.093249 0.725352 -0.255481 6 6 0 1.853909 1.285330 -0.104704 7 1 0 2.217234 -2.558429 0.019385 8 1 0 4.216828 -1.136491 -0.372686 9 1 0 3.976790 1.345190 -0.393017 10 1 0 1.752499 2.371355 -0.140801 11 6 0 -0.182850 -1.821612 0.508546 12 1 0 -0.600437 -2.478771 -0.227096 13 1 0 -0.670861 -1.838957 1.465716 14 6 0 -0.562190 1.263429 0.092540 15 1 0 -1.005611 1.345106 1.105445 16 1 0 -0.389496 2.330188 -0.209995 17 16 0 -1.932290 0.828152 -1.112144 18 8 0 -2.961814 0.120206 -0.421215 19 8 0 -2.092144 1.870953 -2.073333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415251 0.000000 3 C 2.460414 1.449399 0.000000 4 C 2.852391 2.463510 1.364991 0.000000 5 C 2.466178 2.836199 2.410323 1.426786 0.000000 6 C 1.441185 2.441456 2.772294 2.415720 1.368310 7 H 3.431056 2.176156 1.090788 2.137434 3.409717 8 H 3.940565 3.456278 2.142142 1.088255 2.177756 9 H 3.455030 3.923490 3.388678 2.177221 1.088008 10 H 2.179043 3.423037 3.863617 3.405453 2.126050 11 C 2.503566 1.390561 2.399027 3.672145 4.219430 12 H 3.253239 2.168356 2.917287 4.227098 4.889839 13 H 3.016293 2.156745 3.193561 4.408848 4.868955 14 C 1.444884 2.572278 3.839836 4.282005 3.711183 15 H 2.121216 3.027786 4.363937 4.890451 4.363126 16 H 2.135758 3.477982 4.565019 4.718337 3.834981 17 S 2.887445 3.513189 4.793506 5.454467 5.099067 18 O 3.684083 3.969491 5.349787 6.249555 6.087483 19 O 3.772709 4.629129 5.762164 6.188497 5.612957 6 7 8 9 10 6 C 0.000000 7 H 3.862886 0.000000 8 H 3.394173 2.484754 0.000000 9 H 2.143206 4.301669 2.493345 0.000000 10 H 1.091346 4.954232 4.293212 2.462539 0.000000 11 C 3.765310 2.557847 4.539067 5.305098 4.663496 12 H 4.495249 2.829553 5.002895 5.966676 5.391427 13 H 4.312987 3.309170 5.269030 5.932482 5.116668 14 C 2.424236 4.726219 5.367966 4.565609 2.576767 15 H 3.105623 5.177243 5.968003 5.202856 3.195854 16 H 2.477031 5.544929 5.767369 4.479751 2.143507 17 S 3.944522 5.474289 6.497559 5.975091 4.111284 18 O 4.964764 5.847372 7.287972 7.045964 5.231734 19 O 4.448571 6.524541 7.193055 6.319165 4.332015 11 12 13 14 15 11 C 0.000000 12 H 1.071170 0.000000 13 H 1.074537 1.811059 0.000000 14 C 3.135991 3.756021 3.394440 0.000000 15 H 3.325857 4.069628 3.221818 1.108724 0.000000 16 H 4.218583 4.813614 4.502104 1.122197 1.755097 17 S 3.564888 3.673266 3.917912 1.875609 2.458389 18 O 3.515360 3.516883 3.556303 2.707231 2.767273 19 O 4.893520 4.955187 5.320558 2.720451 3.400250 16 17 18 19 16 H 0.000000 17 S 2.334567 0.000000 18 O 3.397860 1.427757 0.000000 19 O 2.565528 1.427190 2.559479 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 0.613311 -0.275216 -0.489282 2 6 0 1.151300 0.977393 -0.109185 3 6 0 2.489419 1.012361 0.446669 4 6 0 3.282304 -0.097397 0.501170 5 6 0 2.774421 -1.344331 0.029015 6 6 0 1.487304 -1.419567 -0.429178 7 1 0 2.866120 1.980666 0.778784 8 1 0 4.301419 -0.045123 0.879284 9 1 0 3.417968 -2.221496 0.042814 10 1 0 1.098698 -2.380965 -0.769378 11 6 0 0.504268 2.206387 -0.176878 12 1 0 0.136272 2.719662 0.688301 13 1 0 0.239025 2.650869 -1.118531 14 6 0 -0.748287 -0.586445 -0.859247 15 1 0 -0.986375 -0.229457 -1.881569 16 1 0 -0.926210 -1.693054 -0.914806 17 16 0 -2.167302 -0.110989 0.271349 18 8 0 -2.815129 1.051179 -0.246506 19 8 0 -2.784162 -1.281728 0.805881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112271 0.6041364 0.5029860 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2668930756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.029265 -0.002203 -0.029154 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.752356681326E-01 A.U. after 19 cycles NFock= 18 Conv=0.97D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002071681 0.014370224 0.001873803 2 6 0.006290426 -0.008468371 -0.003310283 3 6 0.001193463 -0.001420180 -0.009070901 4 6 -0.000405254 -0.001578010 0.001124306 5 6 -0.001095355 0.001558067 -0.000625825 6 6 0.003855518 0.001146750 -0.005735797 7 1 -0.000393039 -0.000113527 -0.000604338 8 1 0.000333346 0.000386239 0.000297483 9 1 0.000380157 -0.000339584 0.000269484 10 1 -0.000418591 0.000001107 0.000430147 11 6 -0.021079106 0.012481196 -0.000896578 12 1 0.012140195 -0.013690447 0.004071080 13 1 -0.009018153 0.007738480 -0.003117509 14 6 0.011117273 0.015823856 0.015721384 15 1 -0.007834595 -0.008976652 -0.003149579 16 1 0.003292773 -0.001450828 0.002472345 17 16 0.000959755 -0.020037624 0.000732202 18 8 -0.001647467 0.001037427 -0.000711904 19 8 0.000256973 0.001531877 0.000230481 ------------------------------------------------------------------- Cartesian Forces: Max 0.021079106 RMS 0.006991106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034102695 RMS 0.007883969 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03437 0.00159 0.00852 0.01162 0.01217 Eigenvalues --- 0.01394 0.01635 0.01786 0.01915 0.02710 Eigenvalues --- 0.02808 0.03013 0.03190 0.03695 0.03778 Eigenvalues --- 0.04693 0.06750 0.08747 0.09243 0.09984 Eigenvalues --- 0.10370 0.10755 0.10911 0.11053 0.11215 Eigenvalues --- 0.11556 0.12518 0.15387 0.15619 0.16640 Eigenvalues --- 0.19285 0.19993 0.25719 0.25760 0.26116 Eigenvalues --- 0.26428 0.26624 0.27199 0.27802 0.28173 Eigenvalues --- 0.29058 0.37386 0.40982 0.46612 0.49430 Eigenvalues --- 0.51373 0.52818 0.53587 0.54274 0.59805 Eigenvalues --- 0.69429 Eigenvectors required to have negative eigenvalues: R17 D12 D14 D9 D20 1 0.42330 -0.30226 -0.28703 -0.27474 0.26393 D11 A27 D19 D22 D21 1 -0.25951 -0.23891 0.23317 0.22040 0.18964 RFO step: Lambda0=6.305556005D-05 Lambda=-4.86826131D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.20537206 RMS(Int)= 0.01027607 Iteration 2 RMS(Cart)= 0.02404337 RMS(Int)= 0.00153812 Iteration 3 RMS(Cart)= 0.00025511 RMS(Int)= 0.00153466 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00153466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67444 -0.00315 0.00000 0.01050 0.01051 2.68494 R2 2.72344 0.00124 0.00000 -0.02725 -0.02726 2.69618 R3 2.73043 -0.01175 0.00000 -0.01030 -0.01030 2.72013 R4 2.73897 0.00109 0.00000 -0.01487 -0.01486 2.72411 R5 2.62778 0.00864 0.00000 0.01259 0.01259 2.64037 R6 2.57946 0.00233 0.00000 0.01043 0.01044 2.58990 R7 2.06129 0.00006 0.00000 -0.00229 -0.00229 2.05900 R8 2.69624 0.00554 0.00000 -0.00261 -0.00261 2.69363 R9 2.05650 0.00011 0.00000 0.00055 0.00055 2.05705 R10 2.58573 0.00112 0.00000 0.01100 0.01098 2.59671 R11 2.05604 0.00008 0.00000 -0.00016 -0.00016 2.05588 R12 2.06235 0.00003 0.00000 -0.00243 -0.00243 2.05992 R13 2.02422 0.00087 0.00000 0.00106 0.00106 2.02528 R14 2.03058 0.00119 0.00000 0.00176 0.00176 2.03234 R15 2.09519 -0.00041 0.00000 -0.00330 -0.00330 2.09188 R16 2.12064 -0.00154 0.00000 -0.01788 -0.01788 2.10277 R17 3.54439 0.00421 0.00000 0.00287 0.00287 3.54725 R18 2.69807 0.00033 0.00000 -0.00038 -0.00038 2.69769 R19 2.69700 0.00094 0.00000 0.00291 0.00291 2.69991 A1 2.04998 0.00668 0.00000 0.02813 0.02803 2.07800 A2 2.23653 -0.03410 0.00000 -0.13147 -0.13139 2.10515 A3 1.99449 0.02736 0.00000 0.10261 0.10260 2.09708 A4 2.06611 0.00047 0.00000 -0.00414 -0.00427 2.06184 A5 2.20470 -0.01830 0.00000 -0.06250 -0.06250 2.14220 A6 2.01189 0.01780 0.00000 0.06610 0.06608 2.07797 A7 2.13172 -0.00406 0.00000 -0.01299 -0.01312 2.11861 A8 2.04544 0.00169 0.00000 0.00592 0.00594 2.05137 A9 2.10478 0.00240 0.00000 0.00780 0.00780 2.11258 A10 2.08352 0.00231 0.00000 0.01024 0.01012 2.09364 A11 2.11623 -0.00068 0.00000 -0.00351 -0.00349 2.11274 A12 2.08324 -0.00161 0.00000 -0.00648 -0.00646 2.07678 A13 2.08714 0.00112 0.00000 0.00585 0.00571 2.09286 A14 2.08270 -0.00105 0.00000 -0.00414 -0.00408 2.07862 A15 2.11333 -0.00006 0.00000 -0.00169 -0.00163 2.11170 A16 2.14214 -0.00632 0.00000 -0.02345 -0.02361 2.11853 A17 2.06071 0.00267 0.00000 0.00823 0.00826 2.06896 A18 2.08033 0.00364 0.00000 0.01516 0.01520 2.09553 A19 2.14603 0.00117 0.00000 0.00835 0.00792 2.15395 A20 2.12129 -0.00017 0.00000 0.00587 0.00544 2.12673 A21 2.00954 -0.00045 0.00000 -0.00853 -0.00896 2.00057 A22 1.94884 0.01305 0.00000 0.05331 0.04422 1.99306 A23 1.95465 0.00488 0.00000 0.04602 0.04940 2.00405 A24 2.09903 -0.03087 0.00000 -0.17923 -0.18053 1.91850 A25 1.81091 -0.00014 0.00000 0.02271 0.02041 1.83132 A26 1.88781 0.00076 0.00000 -0.01488 -0.01921 1.86860 A27 1.73135 0.01611 0.00000 0.10199 0.10546 1.83681 A28 1.90814 0.00319 0.00000 0.00783 0.00782 1.91596 A29 1.92285 -0.00347 0.00000 -0.01026 -0.01027 1.91258 A30 2.22364 -0.00077 0.00000 -0.00593 -0.00595 2.21769 D1 -0.11179 0.00225 0.00000 0.04063 0.04091 -0.07089 D2 3.06549 0.00290 0.00000 0.05850 0.05802 3.12351 D3 2.95423 0.00261 0.00000 0.03324 0.03416 2.98838 D4 -0.15168 0.00326 0.00000 0.05111 0.05127 -0.10040 D5 0.05013 -0.00261 0.00000 -0.03301 -0.03309 0.01704 D6 -3.08688 -0.00119 0.00000 -0.01795 -0.01818 -3.10506 D7 -3.02627 -0.00037 0.00000 -0.01687 -0.01634 -3.04262 D8 0.11990 0.00105 0.00000 -0.00181 -0.00143 0.11847 D9 1.31678 -0.00835 0.00000 -0.03552 -0.03617 1.28060 D10 -2.94406 0.00296 0.00000 0.05646 0.05791 -2.88615 D11 -0.92289 0.00657 0.00000 0.10394 0.10333 -0.81956 D12 -1.89838 -0.00865 0.00000 -0.04505 -0.04583 -1.94421 D13 0.12397 0.00265 0.00000 0.04693 0.04825 0.17222 D14 2.14514 0.00627 0.00000 0.09441 0.09367 2.23881 D15 0.10500 -0.00096 0.00000 -0.02465 -0.02411 0.08089 D16 -3.09005 -0.00019 0.00000 -0.00883 -0.00841 -3.09846 D17 -3.06839 -0.00223 0.00000 -0.04302 -0.04312 -3.11152 D18 0.01975 -0.00146 0.00000 -0.02720 -0.02742 -0.00768 D19 1.85292 0.01545 0.00000 0.14612 0.14613 1.99905 D20 -1.16208 0.01010 0.00000 0.08998 0.08996 -1.07212 D21 -1.25395 0.01637 0.00000 0.16466 0.16468 -1.08927 D22 2.01424 0.01101 0.00000 0.10852 0.10851 2.12275 D23 -0.02816 -0.00112 0.00000 -0.00641 -0.00639 -0.03455 D24 3.09163 -0.00003 0.00000 0.00717 0.00713 3.09876 D25 -3.11452 -0.00189 0.00000 -0.02268 -0.02256 -3.13708 D26 0.00527 -0.00080 0.00000 -0.00910 -0.00903 -0.00376 D27 -0.03800 0.00116 0.00000 0.01603 0.01594 -0.02206 D28 3.10716 0.00078 0.00000 0.01132 0.01128 3.11844 D29 3.12498 0.00008 0.00000 0.00267 0.00266 3.12764 D30 -0.01304 -0.00030 0.00000 -0.00204 -0.00200 -0.01504 D31 0.02673 0.00084 0.00000 0.00400 0.00401 0.03075 D32 -3.11949 -0.00060 0.00000 -0.01124 -0.01114 -3.13063 D33 -3.11849 0.00122 0.00000 0.00880 0.00876 -3.10973 D34 0.01847 -0.00021 0.00000 -0.00645 -0.00640 0.01207 D35 1.79135 -0.00221 0.00000 -0.02460 -0.01988 1.77147 D36 -1.96892 -0.00371 0.00000 -0.03645 -0.03172 -2.00064 D37 -0.47552 0.00599 0.00000 0.07614 0.07307 -0.40245 D38 2.04740 0.00450 0.00000 0.06429 0.06123 2.10862 D39 -2.35801 -0.00045 0.00000 0.01506 0.01339 -2.34462 D40 0.16490 -0.00195 0.00000 0.00321 0.00155 0.16645 Item Value Threshold Converged? Maximum Force 0.034103 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.830314 0.001800 NO RMS Displacement 0.219786 0.001200 NO Predicted change in Energy=-2.581896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733673 0.626544 0.126353 2 6 0 0.785532 -0.792484 0.175055 3 6 0 2.051660 -1.435340 -0.073314 4 6 0 3.198102 -0.707103 -0.256771 5 6 0 3.145950 0.717305 -0.245708 6 6 0 1.941895 1.357620 -0.077024 7 1 0 2.071823 -2.524730 -0.074325 8 1 0 4.157968 -1.198764 -0.404603 9 1 0 4.067714 1.281434 -0.370960 10 1 0 1.897684 2.446785 -0.078403 11 6 0 -0.346097 -1.583001 0.391210 12 1 0 -0.745223 -2.255202 -0.341903 13 1 0 -0.923371 -1.512418 1.295868 14 6 0 -0.528727 1.316191 0.178295 15 1 0 -1.005314 1.315440 1.177426 16 1 0 -0.488290 2.387667 -0.119173 17 16 0 -1.742368 0.519214 -1.011455 18 8 0 -2.645442 -0.319177 -0.290709 19 8 0 -2.068515 1.441920 -2.052376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420810 0.000000 3 C 2.455264 1.441538 0.000000 4 C 2.828216 2.452398 1.370516 0.000000 5 C 2.442487 2.833386 2.420965 1.425406 0.000000 6 C 1.426757 2.454316 2.795119 2.423520 1.374120 7 H 3.429496 2.171960 1.089577 2.146056 3.419636 8 H 3.916562 3.445924 2.145286 1.088544 2.172729 9 H 3.433952 3.920712 3.396163 2.173372 1.087924 10 H 2.170282 3.434238 3.885181 3.416126 2.139453 11 C 2.473488 1.397221 2.446799 3.707887 4.229831 12 H 3.272744 2.179450 2.926921 4.237177 4.897579 13 H 2.947664 2.166767 3.275883 4.477249 4.889529 14 C 1.439433 2.484713 3.780560 4.262893 3.747225 15 H 2.145556 2.941976 4.298399 4.880195 4.429003 16 H 2.157553 3.438394 4.590080 4.815187 4.001727 17 S 2.727069 3.085229 4.369787 5.146032 4.951895 18 O 3.533659 3.494645 4.832789 5.856504 5.883582 19 O 3.641971 4.254362 5.401032 5.964877 5.565946 6 7 8 9 10 6 C 0.000000 7 H 3.884525 0.000000 8 H 3.399028 2.493846 0.000000 9 H 2.147396 4.307953 2.482068 0.000000 10 H 1.090063 4.974566 4.301782 2.480456 0.000000 11 C 3.755184 2.636269 4.589941 5.316730 4.636192 12 H 4.510349 2.842533 5.016102 5.972688 5.400285 13 H 4.281554 3.445778 5.367493 5.957756 5.051957 14 C 2.484125 4.645358 5.350690 4.629272 2.689165 15 H 3.203352 5.077653 5.956805 5.304174 3.359233 16 H 2.639806 5.539660 5.876366 4.695138 2.387055 17 S 3.892285 4.969091 6.175248 5.894766 4.223281 18 O 4.888862 5.211897 6.860979 6.901801 5.323121 19 O 4.471299 6.065426 6.961139 6.364450 4.542803 11 12 13 14 15 11 C 0.000000 12 H 1.071732 0.000000 13 H 1.075469 1.807141 0.000000 14 C 2.912732 3.615567 3.066879 0.000000 15 H 3.074681 3.889150 2.831524 1.106977 0.000000 16 H 4.005861 4.655304 4.171607 1.112737 1.760157 17 S 2.887274 3.023240 3.181513 1.877126 2.443036 18 O 2.710950 2.713235 2.628038 2.715672 2.741790 19 O 4.252997 4.283168 4.609794 2.713419 3.402648 16 17 18 19 16 H 0.000000 17 S 2.420743 0.000000 18 O 3.465506 1.427556 0.000000 19 O 2.669986 1.428732 2.556907 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 0.625686 -0.439385 -0.521068 2 6 0 0.902018 0.909162 -0.169268 3 6 0 2.188801 1.211635 0.405822 4 6 0 3.160419 0.252492 0.525469 5 6 0 2.893393 -1.086225 0.115208 6 6 0 1.653493 -1.418170 -0.375368 7 1 0 2.375136 2.241171 0.709984 8 1 0 4.143655 0.495957 0.924094 9 1 0 3.681750 -1.831562 0.196111 10 1 0 1.443383 -2.443420 -0.680250 11 6 0 -0.039953 1.932668 -0.300996 12 1 0 -0.452951 2.465449 0.532183 13 1 0 -0.454647 2.202923 -1.255787 14 6 0 -0.698869 -0.835880 -0.921459 15 1 0 -0.988232 -0.493957 -1.933761 16 1 0 -0.875524 -1.934482 -0.928604 17 16 0 -1.964607 -0.140325 0.277587 18 8 0 -2.588998 1.009872 -0.292587 19 8 0 -2.604600 -1.211706 0.973162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0925025 0.6651707 0.5596171 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 334.9644274903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998319 0.044644 -0.001349 -0.036949 Ang= 6.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478317881839E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0014 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 0.007222740 -0.000649501 0.006611775 2 6 0.013497336 -0.003770068 -0.002556136 3 6 -0.002740295 0.000357231 -0.005067218 4 6 -0.000281724 0.002108660 -0.000006311 5 6 -0.000306029 -0.002070726 -0.000087661 6 6 0.000746347 0.000991903 -0.002152904 7 1 0.000217104 -0.000032167 0.000055339 8 1 0.000141434 0.000021736 0.000274109 9 1 0.000128172 -0.000043733 -0.000065274 10 1 -0.000315063 -0.000049162 -0.000116248 11 6 -0.019486824 0.015795250 -0.012580625 12 1 0.008893842 -0.012801545 0.005044108 13 1 -0.005472451 0.005752715 -0.002402905 14 6 -0.005262228 0.018069873 0.002515486 15 1 -0.002587739 -0.005981453 -0.001595646 16 1 0.003385339 -0.001449612 0.001444460 17 16 0.006689863 -0.018595218 0.012763175 18 8 -0.005661759 0.002476609 -0.001002870 19 8 0.001191936 -0.000130792 -0.001074656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019486824 RMS 0.006608191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022448780 RMS 0.006489036 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06182 0.00145 0.00704 0.01123 0.01209 Eigenvalues --- 0.01346 0.01547 0.01778 0.02064 0.02710 Eigenvalues --- 0.02977 0.03095 0.03285 0.03548 0.03815 Eigenvalues --- 0.04854 0.06731 0.08487 0.09103 0.09983 Eigenvalues --- 0.10397 0.10777 0.10912 0.11061 0.11217 Eigenvalues --- 0.11544 0.12582 0.15380 0.15624 0.16598 Eigenvalues --- 0.19205 0.19982 0.25720 0.25760 0.26109 Eigenvalues --- 0.26429 0.26624 0.27201 0.27804 0.28171 Eigenvalues --- 0.28812 0.37377 0.40977 0.46581 0.49422 Eigenvalues --- 0.51367 0.52820 0.53589 0.54262 0.59756 Eigenvalues --- 0.69416 Eigenvectors required to have negative eigenvalues: R17 D11 D14 A27 A24 1 -0.36217 0.33661 0.33009 0.29122 -0.27414 D9 D12 D37 D10 D13 1 0.24494 0.23841 0.17985 0.16525 0.15873 RFO step: Lambda0=1.744100157D-02 Lambda=-3.10892136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.09250695 RMS(Int)= 0.00496460 Iteration 2 RMS(Cart)= 0.00567785 RMS(Int)= 0.00106671 Iteration 3 RMS(Cart)= 0.00002282 RMS(Int)= 0.00106653 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00106653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68494 -0.00924 0.00000 0.02961 0.02962 2.71457 R2 2.69618 -0.00072 0.00000 0.01535 0.01538 2.71156 R3 2.72013 -0.00025 0.00000 -0.05994 -0.05994 2.66019 R4 2.72411 -0.00278 0.00000 0.01122 0.01119 2.73530 R5 2.64037 0.00653 0.00000 -0.01395 -0.01395 2.62641 R6 2.58990 0.00166 0.00000 -0.00823 -0.00825 2.58165 R7 2.05900 0.00004 0.00000 0.00043 0.00043 2.05944 R8 2.69363 0.00094 0.00000 0.01541 0.01541 2.70903 R9 2.05705 0.00008 0.00000 -0.00014 -0.00014 2.05691 R10 2.59671 0.00115 0.00000 -0.00916 -0.00915 2.58756 R11 2.05588 0.00009 0.00000 0.00103 0.00103 2.05691 R12 2.05992 -0.00004 0.00000 0.00135 0.00135 2.06127 R13 2.02528 0.00127 0.00000 0.01093 0.01093 2.03621 R14 2.03234 0.00129 0.00000 0.01322 0.01322 2.04556 R15 2.09188 -0.00032 0.00000 -0.01607 -0.01607 2.07581 R16 2.10277 -0.00166 0.00000 -0.02076 -0.02076 2.08201 R17 3.54725 -0.00131 0.00000 0.21661 0.21661 3.76386 R18 2.69769 0.00162 0.00000 -0.00241 -0.00241 2.69528 R19 2.69991 0.00043 0.00000 -0.00460 -0.00460 2.69531 A1 2.07800 0.00425 0.00000 -0.00984 -0.00992 2.06809 A2 2.10515 -0.02245 0.00000 -0.05493 -0.05499 2.05016 A3 2.09708 0.01808 0.00000 0.06241 0.06209 2.15918 A4 2.06184 0.00270 0.00000 0.00277 0.00278 2.06461 A5 2.14220 -0.01705 0.00000 -0.02061 -0.02063 2.12156 A6 2.07797 0.01420 0.00000 0.01767 0.01769 2.09566 A7 2.11861 -0.00350 0.00000 -0.00351 -0.00360 2.11501 A8 2.05137 0.00189 0.00000 -0.00028 -0.00024 2.05113 A9 2.11258 0.00166 0.00000 0.00384 0.00387 2.11645 A10 2.09364 0.00089 0.00000 0.00315 0.00309 2.09673 A11 2.11274 -0.00038 0.00000 0.00453 0.00454 2.11727 A12 2.07678 -0.00050 0.00000 -0.00761 -0.00760 2.06918 A13 2.09286 0.00042 0.00000 0.00544 0.00541 2.09827 A14 2.07862 -0.00032 0.00000 -0.00933 -0.00932 2.06931 A15 2.11170 -0.00010 0.00000 0.00389 0.00390 2.11560 A16 2.11853 -0.00457 0.00000 0.00104 0.00105 2.11958 A17 2.06896 0.00198 0.00000 -0.01034 -0.01038 2.05858 A18 2.09553 0.00256 0.00000 0.00913 0.00911 2.10464 A19 2.15395 0.00022 0.00000 0.01800 0.01779 2.17174 A20 2.12673 0.00022 0.00000 0.01403 0.01382 2.14054 A21 2.00057 -0.00007 0.00000 -0.02984 -0.03005 1.97052 A22 1.99306 0.00832 0.00000 0.08239 0.07850 2.07156 A23 2.00405 0.00070 0.00000 0.03085 0.02733 2.03138 A24 1.91850 -0.02096 0.00000 -0.02529 -0.02416 1.89434 A25 1.83132 -0.00012 0.00000 0.04824 0.04160 1.87292 A26 1.86860 -0.00457 0.00000 -0.10317 -0.10193 1.76667 A27 1.83681 0.01793 0.00000 -0.05015 -0.04989 1.78692 A28 1.91596 0.00547 0.00000 -0.00717 -0.00716 1.90880 A29 1.91258 -0.00276 0.00000 -0.01484 -0.01483 1.89775 A30 2.21769 -0.00314 0.00000 0.02917 0.02919 2.24688 D1 -0.07089 0.00428 0.00000 -0.00339 -0.00361 -0.07449 D2 3.12351 0.00711 0.00000 -0.00016 -0.00055 3.12296 D3 2.98838 0.00356 0.00000 -0.03327 -0.03211 2.95627 D4 -0.10040 0.00639 0.00000 -0.03004 -0.02906 -0.12946 D5 0.01704 -0.00403 0.00000 -0.01075 -0.01072 0.00632 D6 -3.10506 -0.00220 0.00000 -0.00043 -0.00063 -3.10569 D7 -3.04262 -0.00136 0.00000 0.02464 0.02559 -3.01703 D8 0.11847 0.00047 0.00000 0.03496 0.03568 0.15415 D9 1.28060 -0.00053 0.00000 -0.14748 -0.14989 1.13071 D10 -2.88615 0.00665 0.00000 0.01032 0.01234 -2.87381 D11 -0.81956 0.01504 0.00000 -0.05197 -0.05126 -0.87081 D12 -1.94421 -0.00194 0.00000 -0.18117 -0.18379 -2.12800 D13 0.17222 0.00524 0.00000 -0.02336 -0.02156 0.15066 D14 2.23881 0.01363 0.00000 -0.08566 -0.08516 2.15366 D15 0.08089 -0.00202 0.00000 0.01855 0.01878 0.09967 D16 -3.09846 -0.00033 0.00000 0.01996 0.02003 -3.07843 D17 -3.11152 -0.00571 0.00000 0.01427 0.01459 -3.09693 D18 -0.00768 -0.00401 0.00000 0.01569 0.01584 0.00816 D19 1.99905 0.01221 0.00000 0.19863 0.19870 2.19774 D20 -1.07212 0.00547 0.00000 0.16004 0.16010 -0.91202 D21 -1.08927 0.01541 0.00000 0.20233 0.20226 -0.88701 D22 2.12275 0.00867 0.00000 0.16374 0.16367 2.28642 D23 -0.03455 -0.00102 0.00000 -0.01941 -0.01950 -0.05405 D24 3.09876 0.00055 0.00000 -0.00937 -0.00943 3.08933 D25 -3.13708 -0.00278 0.00000 -0.02078 -0.02069 3.12541 D26 -0.00376 -0.00120 0.00000 -0.01074 -0.01063 -0.01439 D27 -0.02206 0.00169 0.00000 0.00482 0.00472 -0.01734 D28 3.11844 0.00126 0.00000 0.00329 0.00338 3.12182 D29 3.12764 0.00015 0.00000 -0.00507 -0.00513 3.12251 D30 -0.01504 -0.00029 0.00000 -0.00660 -0.00647 -0.02151 D31 0.03075 0.00092 0.00000 0.01014 0.01037 0.04111 D32 -3.13063 -0.00095 0.00000 -0.00055 -0.00021 -3.13084 D33 -3.10973 0.00137 0.00000 0.01171 0.01175 -3.09798 D34 0.01207 -0.00050 0.00000 0.00101 0.00118 0.01325 D35 1.77147 0.00191 0.00000 -0.00853 -0.00801 1.76347 D36 -2.00064 0.00008 0.00000 0.01187 0.01239 -1.98825 D37 -0.40245 0.00767 0.00000 -0.02712 -0.02702 -0.42947 D38 2.10862 0.00585 0.00000 -0.00672 -0.00663 2.10200 D39 -2.34462 0.00188 0.00000 -0.01702 -0.01764 -2.36226 D40 0.16645 0.00005 0.00000 0.00338 0.00276 0.16921 Item Value Threshold Converged? Maximum Force 0.022449 0.000450 NO RMS Force 0.006489 0.000300 NO Maximum Displacement 0.343860 0.001800 NO RMS Displacement 0.093060 0.001200 NO Predicted change in Energy=-8.347462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755254 0.679029 0.180745 2 6 0 0.783382 -0.756968 0.205492 3 6 0 2.029932 -1.424207 -0.104410 4 6 0 3.181672 -0.716001 -0.300120 5 6 0 3.159952 0.716989 -0.266110 6 6 0 1.982248 1.383697 -0.057692 7 1 0 2.022527 -2.513367 -0.141211 8 1 0 4.129627 -1.217734 -0.485630 9 1 0 4.095588 1.255132 -0.406658 10 1 0 1.957201 2.474052 -0.040644 11 6 0 -0.363090 -1.502772 0.452534 12 1 0 -0.731794 -2.284484 -0.190911 13 1 0 -0.997769 -1.330455 1.312310 14 6 0 -0.503246 1.305165 0.256788 15 1 0 -1.095841 1.188319 1.174298 16 1 0 -0.537904 2.370387 -0.022423 17 16 0 -1.708207 0.470698 -1.091843 18 8 0 -2.573008 -0.459114 -0.442350 19 8 0 -2.027870 1.443534 -2.084684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436486 0.000000 3 C 2.475827 1.447457 0.000000 4 C 2.839867 2.451350 1.366150 0.000000 5 C 2.446158 2.836026 2.426482 1.433558 0.000000 6 C 1.434895 2.467589 2.808698 2.430251 1.369278 7 H 3.449787 2.177296 1.089806 2.144620 3.427030 8 H 3.927870 3.447798 2.143987 1.088471 2.175227 9 H 3.440169 3.923516 3.396637 2.175306 1.088469 10 H 2.171588 3.446437 3.899460 3.426821 2.141195 11 C 2.466743 1.389839 2.458233 3.708212 4.225590 12 H 3.336443 2.187738 2.893905 4.217497 4.915300 13 H 2.896819 2.174036 3.344078 4.521638 4.895925 14 C 1.407712 2.431140 3.741247 4.239562 3.746784 15 H 2.161730 2.873014 4.269759 4.908916 4.517598 16 H 2.138745 3.402660 4.582516 4.841297 4.057986 17 S 2.780562 3.065658 4.305737 5.093722 4.943831 18 O 3.572247 3.431293 4.715153 5.762167 5.855007 19 O 3.669116 4.241492 5.348942 5.915031 5.545139 6 7 8 9 10 6 C 0.000000 7 H 3.898167 0.000000 8 H 3.400266 2.497431 0.000000 9 H 2.145812 4.309249 2.474360 0.000000 10 H 1.090776 4.988861 4.306592 2.488460 0.000000 11 C 3.754018 2.658007 4.598468 5.312631 4.630562 12 H 4.565011 2.764261 4.985803 5.989911 5.467809 13 H 4.257233 3.554461 5.434656 5.965098 5.003660 14 C 2.506541 4.595555 5.327262 4.646713 2.740176 15 H 3.321235 5.015701 5.987484 5.427229 3.528492 16 H 2.706653 5.515521 5.905508 4.781284 2.497324 17 S 3.939860 4.871008 6.107259 5.896511 4.307396 18 O 4.928922 5.042775 6.745569 6.885498 5.411804 19 O 4.493698 5.986641 6.895948 6.352007 4.595743 11 12 13 14 15 11 C 0.000000 12 H 1.077514 0.000000 13 H 1.082463 1.800163 0.000000 14 C 2.818240 3.624672 2.881870 0.000000 15 H 2.880945 3.749225 2.524459 1.098474 0.000000 16 H 3.906086 4.661953 3.960962 1.101752 1.772207 17 S 2.844121 3.058772 3.086880 1.991751 2.454662 18 O 2.602648 2.604854 2.513851 2.808094 2.740367 19 O 4.229621 4.377706 4.505075 2.797520 3.399232 16 17 18 19 16 H 0.000000 17 S 2.474285 0.000000 18 O 3.510565 1.426279 0.000000 19 O 2.707762 1.426299 2.571869 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 0.651737 -0.471977 -0.594776 2 6 0 0.874000 0.897129 -0.221090 3 6 0 2.118116 1.235429 0.436834 4 6 0 3.108986 0.308474 0.595882 5 6 0 2.904315 -1.044369 0.168079 6 6 0 1.708366 -1.419450 -0.383232 7 1 0 2.248356 2.265197 0.768938 8 1 0 4.063691 0.572736 1.046962 9 1 0 3.717631 -1.757415 0.289931 10 1 0 1.542692 -2.449497 -0.701584 11 6 0 -0.097187 1.871662 -0.417888 12 1 0 -0.472526 2.522474 0.354512 13 1 0 -0.577543 2.032510 -1.374503 14 6 0 -0.642175 -0.826844 -1.020820 15 1 0 -1.032483 -0.383704 -1.947067 16 1 0 -0.869120 -1.904518 -1.051994 17 16 0 -1.956106 -0.152138 0.315380 18 8 0 -2.553664 1.047356 -0.172894 19 8 0 -2.581331 -1.267844 0.946744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0422396 0.6704211 0.5670458 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 334.9913281668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000380 0.001429 -0.006622 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.394734908718E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001990095 -0.006723011 0.008823468 2 6 -0.000500049 -0.012317221 0.002194378 3 6 0.002326926 0.001146633 -0.007898111 4 6 -0.003663203 -0.002908854 -0.000237951 5 6 -0.004012931 0.002518750 0.000827528 6 6 0.003344674 0.001720711 -0.003974407 7 1 0.000235129 0.000147315 0.000556032 8 1 0.000104081 -0.000079409 0.000471958 9 1 0.000052348 0.000146399 -0.000023556 10 1 -0.000269542 -0.000378356 -0.000132831 11 6 -0.003271079 0.009789059 -0.007436177 12 1 0.009806001 -0.010224243 0.006706427 13 1 -0.004600829 0.007171312 -0.005785658 14 6 -0.001690343 0.024337018 0.004235264 15 1 -0.001970338 -0.006824101 -0.002437750 16 1 0.002548105 0.001571398 0.002031908 17 16 0.003454939 -0.010672425 0.000516824 18 8 -0.004269648 -0.000018459 0.001826758 19 8 0.000385665 0.001597483 -0.000264103 ------------------------------------------------------------------- Cartesian Forces: Max 0.024337018 RMS 0.005580937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013668145 RMS 0.003534879 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09041 0.00084 0.00841 0.01047 0.01206 Eigenvalues --- 0.01346 0.01728 0.01834 0.02038 0.02708 Eigenvalues --- 0.02904 0.03040 0.03247 0.03689 0.03909 Eigenvalues --- 0.05307 0.06783 0.08652 0.09050 0.10053 Eigenvalues --- 0.10422 0.10816 0.10912 0.11175 0.11222 Eigenvalues --- 0.11908 0.12628 0.15459 0.15622 0.16673 Eigenvalues --- 0.19321 0.19978 0.25725 0.25761 0.26117 Eigenvalues --- 0.26429 0.26629 0.27207 0.27801 0.28172 Eigenvalues --- 0.28990 0.37454 0.41132 0.46779 0.49438 Eigenvalues --- 0.51383 0.52853 0.53584 0.54342 0.59953 Eigenvalues --- 0.69421 Eigenvectors required to have negative eigenvalues: R17 D11 D14 A27 D9 1 0.36002 -0.32354 -0.32001 -0.26044 -0.25258 D12 D20 A24 A2 D10 1 -0.24905 0.22378 0.22356 0.16420 -0.15761 RFO step: Lambda0=2.188245231D-05 Lambda=-2.00686591D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13104996 RMS(Int)= 0.02856181 Iteration 2 RMS(Cart)= 0.03504232 RMS(Int)= 0.00260969 Iteration 3 RMS(Cart)= 0.00220302 RMS(Int)= 0.00153973 Iteration 4 RMS(Cart)= 0.00000712 RMS(Int)= 0.00153971 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71457 0.00504 0.00000 -0.00946 -0.00948 2.70509 R2 2.71156 0.00092 0.00000 0.00380 0.00379 2.71534 R3 2.66019 0.00614 0.00000 0.03993 0.03993 2.70012 R4 2.73530 0.00041 0.00000 0.00466 0.00465 2.73995 R5 2.62641 -0.00637 0.00000 -0.04641 -0.04641 2.58000 R6 2.58165 -0.00370 0.00000 -0.01752 -0.01749 2.56416 R7 2.05944 -0.00017 0.00000 -0.00181 -0.00181 2.05762 R8 2.70903 0.00200 0.00000 0.01245 0.01247 2.72150 R9 2.05691 0.00005 0.00000 0.00144 0.00144 2.05835 R10 2.58756 -0.00368 0.00000 -0.01434 -0.01435 2.57321 R11 2.05691 0.00012 0.00000 0.00176 0.00176 2.05867 R12 2.06127 -0.00037 0.00000 -0.00311 -0.00311 2.05816 R13 2.03621 0.00006 0.00000 -0.00790 -0.00790 2.02830 R14 2.04556 -0.00076 0.00000 0.00159 0.00159 2.04715 R15 2.07581 -0.00025 0.00000 -0.00769 -0.00769 2.06812 R16 2.08201 0.00092 0.00000 -0.00247 -0.00247 2.07954 R17 3.76386 0.00266 0.00000 -0.05273 -0.05273 3.71114 R18 2.69528 0.00343 0.00000 0.00846 0.00846 2.70374 R19 2.69531 0.00119 0.00000 0.00545 0.00545 2.70076 A1 2.06809 -0.00061 0.00000 0.00896 0.00894 2.07702 A2 2.05016 0.00461 0.00000 0.02079 0.02084 2.07100 A3 2.15918 -0.00405 0.00000 -0.02951 -0.02955 2.12963 A4 2.06461 -0.00019 0.00000 0.00587 0.00573 2.07035 A5 2.12156 -0.00142 0.00000 -0.06251 -0.06261 2.05896 A6 2.09566 0.00155 0.00000 0.05786 0.05782 2.15348 A7 2.11501 -0.00065 0.00000 -0.01189 -0.01193 2.10308 A8 2.05113 0.00041 0.00000 0.00258 0.00260 2.05373 A9 2.11645 0.00026 0.00000 0.00913 0.00912 2.12557 A10 2.09673 0.00103 0.00000 0.00617 0.00620 2.10292 A11 2.11727 -0.00057 0.00000 -0.00165 -0.00168 2.11559 A12 2.06918 -0.00046 0.00000 -0.00451 -0.00454 2.06465 A13 2.09827 0.00134 0.00000 0.00809 0.00809 2.10637 A14 2.06931 -0.00057 0.00000 -0.00471 -0.00472 2.06459 A15 2.11560 -0.00077 0.00000 -0.00338 -0.00338 2.11222 A16 2.11958 -0.00079 0.00000 -0.01572 -0.01575 2.10383 A17 2.05858 0.00015 0.00000 0.00736 0.00736 2.06594 A18 2.10464 0.00062 0.00000 0.00858 0.00859 2.11323 A19 2.17174 -0.00180 0.00000 0.00880 0.00880 2.18054 A20 2.14054 0.00013 0.00000 -0.02196 -0.02197 2.11858 A21 1.97052 0.00177 0.00000 0.01310 0.01309 1.98362 A22 2.07156 0.00243 0.00000 0.00056 -0.00100 2.07056 A23 2.03138 -0.00004 0.00000 -0.00327 0.00293 2.03431 A24 1.89434 -0.00934 0.00000 -0.19096 -0.19117 1.70317 A25 1.87292 0.00115 0.00000 0.02399 0.01875 1.89167 A26 1.76667 -0.00333 0.00000 0.04794 0.04191 1.80859 A27 1.78692 0.00940 0.00000 0.14406 0.14168 1.92860 A28 1.90880 0.00064 0.00000 0.02372 0.02371 1.93251 A29 1.89775 -0.00312 0.00000 -0.02152 -0.02153 1.87622 A30 2.24688 0.00004 0.00000 -0.01849 -0.01850 2.22838 D1 -0.07449 0.00241 0.00000 0.02246 0.02246 -0.05203 D2 3.12296 0.00355 0.00000 -0.00476 -0.00390 3.11906 D3 2.95627 0.00163 0.00000 0.02284 0.02280 2.97907 D4 -0.12946 0.00277 0.00000 -0.00438 -0.00356 -0.13302 D5 0.00632 -0.00183 0.00000 -0.01488 -0.01464 -0.00832 D6 -3.10569 -0.00086 0.00000 -0.02369 -0.02366 -3.12935 D7 -3.01703 -0.00161 0.00000 -0.01890 -0.01853 -3.03556 D8 0.15415 -0.00064 0.00000 -0.02772 -0.02755 0.12660 D9 1.13071 -0.00329 0.00000 -0.00908 -0.00756 1.12315 D10 -2.87381 0.00124 0.00000 0.02616 0.02506 -2.84875 D11 -0.87081 0.00658 0.00000 0.07278 0.07258 -0.79823 D12 -2.12800 -0.00384 0.00000 -0.00579 -0.00441 -2.13242 D13 0.15066 0.00070 0.00000 0.02945 0.02820 0.17886 D14 2.15366 0.00604 0.00000 0.07607 0.07572 2.22938 D15 0.09967 -0.00147 0.00000 -0.01902 -0.01902 0.08065 D16 -3.07843 -0.00075 0.00000 -0.02471 -0.02490 -3.10333 D17 -3.09693 -0.00270 0.00000 0.00382 0.00478 -3.09215 D18 0.00816 -0.00197 0.00000 -0.00187 -0.00110 0.00706 D19 2.19774 0.01245 0.00000 0.34099 0.34092 2.53867 D20 -0.91202 0.00823 0.00000 0.34347 0.34340 -0.56862 D21 -0.88701 0.01367 0.00000 0.31503 0.31510 -0.57191 D22 2.28642 0.00945 0.00000 0.31750 0.31757 2.60399 D23 -0.05405 -0.00024 0.00000 0.00584 0.00599 -0.04806 D24 3.08933 0.00016 0.00000 -0.00296 -0.00302 3.08631 D25 3.12541 -0.00099 0.00000 0.01190 0.01228 3.13769 D26 -0.01439 -0.00059 0.00000 0.00310 0.00327 -0.01112 D27 -0.01734 0.00082 0.00000 0.00309 0.00294 -0.01440 D28 3.12182 0.00037 0.00000 0.00173 0.00160 3.12342 D29 3.12251 0.00044 0.00000 0.01165 0.01169 3.13420 D30 -0.02151 -0.00001 0.00000 0.01028 0.01035 -0.01116 D31 0.04111 0.00019 0.00000 0.00171 0.00159 0.04271 D32 -3.13084 -0.00081 0.00000 0.01072 0.01083 -3.12002 D33 -3.09798 0.00066 0.00000 0.00312 0.00297 -3.09501 D34 0.01325 -0.00035 0.00000 0.01212 0.01221 0.02546 D35 1.76347 0.00128 0.00000 -0.00844 -0.00503 1.75844 D36 -1.98825 -0.00139 0.00000 -0.03429 -0.03087 -2.01912 D37 -0.42947 0.00483 0.00000 0.05685 0.05884 -0.37063 D38 2.10200 0.00216 0.00000 0.03100 0.03300 2.13500 D39 -2.36226 0.00185 0.00000 -0.02612 -0.03153 -2.39379 D40 0.16921 -0.00081 0.00000 -0.05196 -0.05737 0.11183 Item Value Threshold Converged? Maximum Force 0.013668 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.623195 0.001800 NO RMS Displacement 0.147149 0.001200 NO Predicted change in Energy=-1.533205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736594 0.684695 0.198970 2 6 0 0.744220 -0.746123 0.156457 3 6 0 1.981443 -1.424485 -0.177261 4 6 0 3.127842 -0.719793 -0.351451 5 6 0 3.122004 0.717808 -0.265878 6 6 0 1.965293 1.394963 -0.025738 7 1 0 1.960951 -2.511274 -0.240946 8 1 0 4.073762 -1.221252 -0.551959 9 1 0 4.065755 1.246563 -0.394526 10 1 0 1.949978 2.483007 0.020455 11 6 0 -0.429281 -1.400207 0.399480 12 1 0 -0.730968 -2.316648 -0.070799 13 1 0 -1.166256 -1.000675 1.085619 14 6 0 -0.516159 1.359805 0.327146 15 1 0 -1.098065 1.216151 1.242823 16 1 0 -0.526118 2.430690 0.074002 17 16 0 -1.506441 0.326044 -1.017243 18 8 0 -2.332144 -0.660033 -0.390404 19 8 0 -1.863757 1.222664 -2.071262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431470 0.000000 3 C 2.477870 1.449919 0.000000 4 C 2.827298 2.437277 1.356894 0.000000 5 C 2.430506 2.824061 2.428611 1.440158 0.000000 6 C 1.436898 2.471531 2.823563 2.435119 1.361685 7 H 3.450622 2.180395 1.088847 2.140853 3.431565 8 H 3.915766 3.437071 2.135299 1.089234 2.178909 9 H 3.428009 3.912413 3.395004 2.179011 1.089402 10 H 2.176716 3.449584 3.912617 3.432725 2.138120 11 C 2.397141 1.365280 2.478873 3.698646 4.188116 12 H 3.351802 2.166650 2.857353 4.185586 4.908297 13 H 2.692110 2.139639 3.417966 4.536887 4.813409 14 C 1.428844 2.460208 3.774217 4.250172 3.741667 15 H 2.176706 2.902537 4.298019 4.914049 4.509269 16 H 2.158370 3.422382 4.605798 4.843344 4.044537 17 S 2.576627 2.755464 3.991899 4.797252 4.705372 18 O 3.401883 3.125776 4.385983 5.460451 5.626871 19 O 3.493593 3.954794 5.037877 5.625562 5.326547 6 7 8 9 10 6 C 0.000000 7 H 3.912164 0.000000 8 H 3.401049 2.494967 0.000000 9 H 2.137748 4.309887 2.472844 0.000000 10 H 1.089131 5.001129 4.308092 2.485461 0.000000 11 C 3.705100 2.712531 4.605937 5.276474 4.569888 12 H 4.587801 2.704304 4.951449 5.984131 5.498407 13 H 4.096437 3.717675 5.494371 5.883438 4.793905 14 C 2.506665 4.630773 5.338732 4.639781 2.727173 15 H 3.320449 5.045081 5.992493 5.417275 3.519897 16 H 2.699965 5.541455 5.906557 4.765184 2.477227 17 S 3.765449 4.547067 5.809413 5.681944 4.204299 18 O 4.777442 4.677616 6.432472 6.675944 5.327670 19 O 4.344592 5.649845 6.598117 6.162072 4.528611 11 12 13 14 15 11 C 0.000000 12 H 1.073332 0.000000 13 H 1.083303 1.805149 0.000000 14 C 2.762326 3.704161 2.563157 0.000000 15 H 2.829104 3.786955 2.223439 1.094402 0.000000 16 H 3.845918 4.753962 3.634201 1.100444 1.779993 17 S 2.479378 2.912205 2.509569 1.963848 2.463120 18 O 2.189214 2.326001 1.911537 2.809346 2.776769 19 O 3.878368 4.220402 3.923728 2.754485 3.401395 16 17 18 19 16 H 0.000000 17 S 2.565421 0.000000 18 O 3.609705 1.430755 0.000000 19 O 2.801921 1.429181 2.566947 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 0.600762 -0.520513 -0.594931 2 6 0 0.721897 0.865198 -0.256942 3 6 0 1.938745 1.319086 0.387677 4 6 0 2.976309 0.465795 0.578776 5 6 0 2.863551 -0.918526 0.197995 6 6 0 1.710261 -1.398431 -0.344038 7 1 0 1.999689 2.368682 0.670910 8 1 0 3.914329 0.806483 1.015218 9 1 0 3.724506 -1.568095 0.351663 10 1 0 1.611114 -2.448425 -0.615865 11 6 0 -0.335060 1.685430 -0.529064 12 1 0 -0.632649 2.524123 0.070998 13 1 0 -0.978088 1.512413 -1.383538 14 6 0 -0.665407 -1.008615 -1.042330 15 1 0 -1.071916 -0.626407 -1.983810 16 1 0 -0.807857 -2.099576 -1.020265 17 16 0 -1.775563 -0.142225 0.326474 18 8 0 -2.398726 1.034394 -0.197259 19 8 0 -2.378333 -1.175662 1.108290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593071 0.7367917 0.6250247 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 340.5994982908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999121 0.037670 -0.007263 -0.016873 Ang= 4.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402173348181E-01 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013416884 0.011014424 0.012352418 2 6 0.029238274 0.008656661 0.000115638 3 6 -0.009304207 -0.001723294 -0.000656418 4 6 0.006415107 0.006830778 -0.000878047 5 6 0.005877137 -0.006037955 -0.001427317 6 6 -0.006811737 0.000960374 -0.000795684 7 1 -0.000174270 -0.000214410 0.000076165 8 1 0.000253451 0.000463020 -0.000316452 9 1 0.000315769 -0.000418211 -0.000381749 10 1 -0.000419390 0.000261453 0.000163969 11 6 -0.013914032 -0.011093922 -0.005386535 12 1 0.004754042 -0.010951170 0.005674330 13 1 0.000722751 -0.007619638 0.016122833 14 6 0.007188577 0.005810008 -0.002281181 15 1 -0.001974461 -0.002800696 -0.000854309 16 1 0.000126985 -0.001697498 0.000731288 17 16 -0.009438490 0.003937002 -0.013761399 18 8 -0.027550970 0.003398879 -0.006662005 19 8 0.001278580 0.001224194 -0.001835546 ------------------------------------------------------------------- Cartesian Forces: Max 0.029238274 RMS 0.008106067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.084505666 RMS 0.018788047 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14949 -0.01463 0.00509 0.00971 0.01204 Eigenvalues --- 0.01343 0.01602 0.01780 0.01986 0.02709 Eigenvalues --- 0.02982 0.03126 0.03522 0.03592 0.04406 Eigenvalues --- 0.06288 0.08222 0.08930 0.09847 0.10209 Eigenvalues --- 0.10653 0.10912 0.11101 0.11207 0.11534 Eigenvalues --- 0.12580 0.15289 0.15610 0.16615 0.17771 Eigenvalues --- 0.19736 0.21984 0.25756 0.25867 0.26118 Eigenvalues --- 0.26520 0.26722 0.27475 0.27802 0.28173 Eigenvalues --- 0.29338 0.40258 0.42577 0.47164 0.49648 Eigenvalues --- 0.51505 0.52858 0.53587 0.54513 0.63417 Eigenvalues --- 0.70056 Eigenvectors required to have negative eigenvalues: D20 D19 D22 D21 D11 1 -0.43223 -0.41747 -0.33329 -0.31854 0.22919 D14 A2 R17 A3 D2 1 0.21896 -0.20226 -0.18889 0.15815 0.15033 RFO step: Lambda0=3.044856520D-02 Lambda=-5.52154503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.08434107 RMS(Int)= 0.00568745 Iteration 2 RMS(Cart)= 0.00649695 RMS(Int)= 0.00130406 Iteration 3 RMS(Cart)= 0.00002921 RMS(Int)= 0.00130394 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00130394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70509 0.02690 0.00000 -0.03346 -0.03342 2.67166 R2 2.71534 0.00312 0.00000 -0.03541 -0.03538 2.67996 R3 2.70012 0.02908 0.00000 0.07159 0.07159 2.77172 R4 2.73995 0.00030 0.00000 -0.03718 -0.03718 2.70277 R5 2.58000 0.02439 0.00000 0.06119 0.06119 2.64119 R6 2.56416 0.00316 0.00000 0.03060 0.03057 2.59473 R7 2.05762 0.00021 0.00000 -0.00109 -0.00109 2.05653 R8 2.72150 -0.01148 0.00000 -0.03452 -0.03456 2.68695 R9 2.05835 0.00007 0.00000 0.00019 0.00019 2.05854 R10 2.57321 0.00348 0.00000 0.02892 0.02891 2.60213 R11 2.05867 0.00012 0.00000 -0.00095 -0.00095 2.05772 R12 2.05816 0.00027 0.00000 -0.00173 -0.00173 2.05643 R13 2.02830 0.00553 0.00000 -0.00313 -0.00313 2.02518 R14 2.04715 0.00691 0.00000 -0.00107 -0.00107 2.04607 R15 2.06812 0.00070 0.00000 0.00856 0.00856 2.07668 R16 2.07954 -0.00182 0.00000 0.01411 0.01411 2.09365 R17 3.71114 0.02874 0.00000 -0.18683 -0.18683 3.52431 R18 2.70374 0.01064 0.00000 -0.00267 -0.00267 2.70107 R19 2.70076 0.00180 0.00000 0.00571 0.00571 2.70647 A1 2.07702 -0.01475 0.00000 0.01676 0.01682 2.09385 A2 2.07100 0.06971 0.00000 0.00496 0.00494 2.07594 A3 2.12963 -0.05487 0.00000 -0.02130 -0.02134 2.10828 A4 2.07035 -0.00364 0.00000 0.00499 0.00502 2.07536 A5 2.05896 0.03924 0.00000 -0.01514 -0.01516 2.04379 A6 2.15348 -0.03541 0.00000 0.01034 0.01032 2.16380 A7 2.10308 0.00868 0.00000 -0.00516 -0.00521 2.09786 A8 2.05373 -0.00440 0.00000 0.01257 0.01260 2.06633 A9 2.12557 -0.00438 0.00000 -0.00721 -0.00720 2.11838 A10 2.10292 -0.00218 0.00000 -0.00105 -0.00114 2.10179 A11 2.11559 0.00164 0.00000 -0.00944 -0.00940 2.10620 A12 2.06465 0.00052 0.00000 0.01048 0.01052 2.07517 A13 2.10637 -0.00093 0.00000 -0.00479 -0.00485 2.10152 A14 2.06459 -0.00012 0.00000 0.01233 0.01235 2.07694 A15 2.11222 0.00105 0.00000 -0.00752 -0.00750 2.10472 A16 2.10383 0.01272 0.00000 -0.00964 -0.00965 2.09418 A17 2.06594 -0.00680 0.00000 0.01565 0.01561 2.08155 A18 2.11323 -0.00586 0.00000 -0.00575 -0.00579 2.10744 A19 2.18054 -0.00327 0.00000 -0.00710 -0.00973 2.17081 A20 2.11858 0.00471 0.00000 0.00633 0.00370 2.12227 A21 1.98362 -0.00081 0.00000 0.00454 0.00189 1.98551 A22 2.07056 -0.00224 0.00000 -0.01251 -0.01998 2.05058 A23 2.03431 -0.03195 0.00000 -0.07792 -0.08021 1.95410 A24 1.70317 0.08451 0.00000 0.06150 0.06054 1.76371 A25 1.89167 0.01067 0.00000 -0.03913 -0.04385 1.84782 A26 1.80859 -0.01482 0.00000 0.10168 0.10071 1.90930 A27 1.92860 -0.04351 0.00000 0.00811 0.00995 1.93855 A28 1.93251 0.02612 0.00000 0.09389 0.09389 2.02641 A29 1.87622 -0.01301 0.00000 -0.01906 -0.01906 1.85716 A30 2.22838 -0.01599 0.00000 -0.06170 -0.06170 2.16668 D1 -0.05203 -0.00676 0.00000 0.00914 0.00916 -0.04287 D2 3.11906 -0.01262 0.00000 0.00166 0.00173 3.12079 D3 2.97907 -0.00943 0.00000 0.01196 0.01203 2.99111 D4 -0.13302 -0.01529 0.00000 0.00448 0.00460 -0.12842 D5 -0.00832 0.00699 0.00000 0.00153 0.00161 -0.00671 D6 -3.12935 0.00374 0.00000 -0.01242 -0.01245 3.14138 D7 -3.03556 0.00144 0.00000 -0.00323 -0.00311 -3.03867 D8 0.12660 -0.00181 0.00000 -0.01718 -0.01717 0.10943 D9 1.12315 0.00549 0.00000 0.19599 0.19385 1.31700 D10 -2.84875 -0.01791 0.00000 0.02397 0.02648 -2.82227 D11 -0.79823 -0.02936 0.00000 0.04059 0.04029 -0.75794 D12 -2.13242 0.00572 0.00000 0.20149 0.19930 -1.93312 D13 0.17886 -0.01767 0.00000 0.02947 0.03193 0.21079 D14 2.22938 -0.02912 0.00000 0.04608 0.04574 2.27513 D15 0.08065 0.00263 0.00000 -0.01750 -0.01747 0.06317 D16 -3.10333 -0.00008 0.00000 -0.01244 -0.01242 -3.11575 D17 -3.09215 0.01021 0.00000 -0.01005 -0.00996 -3.10211 D18 0.00706 0.00750 0.00000 -0.00500 -0.00490 0.00215 D19 2.53867 0.01335 0.00000 0.00244 0.00232 2.54099 D20 -0.56862 -0.01078 0.00000 -0.14143 -0.14132 -0.70995 D21 -0.57191 0.00653 0.00000 -0.00529 -0.00539 -0.57731 D22 2.60399 -0.01761 0.00000 -0.14916 -0.14904 2.45494 D23 -0.04806 0.00214 0.00000 0.01423 0.01424 -0.03382 D24 3.08631 -0.00071 0.00000 0.01308 0.01307 3.09938 D25 3.13769 0.00495 0.00000 0.00847 0.00854 -3.13695 D26 -0.01112 0.00210 0.00000 0.00732 0.00737 -0.00375 D27 -0.01440 -0.00253 0.00000 -0.00248 -0.00251 -0.01691 D28 3.12342 -0.00209 0.00000 0.00343 0.00345 3.12686 D29 3.13420 0.00024 0.00000 -0.00128 -0.00128 3.13292 D30 -0.01116 0.00067 0.00000 0.00464 0.00468 -0.00649 D31 0.04271 -0.00218 0.00000 -0.00557 -0.00554 0.03716 D32 -3.12002 0.00115 0.00000 0.00901 0.00899 -3.11103 D33 -3.09501 -0.00262 0.00000 -0.01169 -0.01164 -3.10665 D34 0.02546 0.00071 0.00000 0.00289 0.00289 0.02834 D35 1.75844 0.02657 0.00000 0.14319 0.14541 1.90385 D36 -2.01912 0.01610 0.00000 0.12869 0.13091 -1.88821 D37 -0.37063 0.00238 0.00000 0.10259 0.10036 -0.27027 D38 2.13500 -0.00810 0.00000 0.08809 0.08586 2.22086 D39 -2.39379 0.01755 0.00000 0.09004 0.09004 -2.30375 D40 0.11183 0.00708 0.00000 0.07554 0.07554 0.18737 Item Value Threshold Converged? Maximum Force 0.084506 0.000450 NO RMS Force 0.018788 0.000300 NO Maximum Displacement 0.460182 0.001800 NO RMS Displacement 0.083388 0.001200 NO Predicted change in Energy=-1.491046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746310 0.643242 0.171780 2 6 0 0.773634 -0.769589 0.127640 3 6 0 2.007528 -1.428280 -0.171083 4 6 0 3.158114 -0.697491 -0.336677 5 6 0 3.127909 0.721649 -0.253934 6 6 0 1.940879 1.381431 -0.026475 7 1 0 2.013628 -2.515094 -0.227020 8 1 0 4.109311 -1.193676 -0.525549 9 1 0 4.056426 1.277404 -0.375150 10 1 0 1.906651 2.468505 0.009703 11 6 0 -0.432778 -1.437207 0.356343 12 1 0 -0.717134 -2.353672 -0.120862 13 1 0 -1.126088 -1.110071 1.120947 14 6 0 -0.547252 1.324895 0.287291 15 1 0 -1.039371 1.315985 1.269835 16 1 0 -0.482084 2.390376 -0.009305 17 16 0 -1.573860 0.352087 -0.928392 18 8 0 -2.575662 -0.498611 -0.366493 19 8 0 -1.787508 1.210018 -2.055116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413784 0.000000 3 C 2.449373 1.430247 0.000000 4 C 2.805868 2.430337 1.373070 0.000000 5 C 2.420618 2.812828 2.425760 1.421871 0.000000 6 C 1.418176 2.452162 2.814220 2.428951 1.376986 7 H 3.426401 2.170290 1.088270 2.150710 3.423281 8 H 3.894909 3.425383 2.144336 1.089334 2.169192 9 H 3.414405 3.901243 3.400052 2.169943 1.088899 10 H 2.168927 3.432621 3.902281 3.421940 2.147669 11 C 2.398453 1.397658 2.496668 3.731214 4.208513 12 H 3.347954 2.189397 2.877960 4.219841 4.925409 13 H 2.735124 2.170606 3.404431 4.544148 4.831354 14 C 1.466730 2.481349 3.783779 4.267215 3.763461 15 H 2.201582 2.990186 4.346358 4.924819 4.476754 16 H 2.143413 3.403080 4.561411 4.784677 3.984537 17 S 2.584248 2.807862 4.070573 4.882963 4.764252 18 O 3.553739 3.396377 4.680608 5.737301 5.833731 19 O 3.420604 3.904192 4.991242 5.572325 5.257764 6 7 8 9 10 6 C 0.000000 7 H 3.902361 0.000000 8 H 3.403285 2.495426 0.000000 9 H 2.146609 4.310221 2.476218 0.000000 10 H 1.088214 4.990365 4.306946 2.487643 0.000000 11 C 3.704796 2.736248 4.633316 5.296899 4.565925 12 H 4.585296 2.737588 4.980355 6.003019 5.491328 13 H 4.114663 3.694445 5.488838 5.898881 4.820641 14 C 2.508474 4.644151 5.356071 4.651336 2.721495 15 H 3.250630 5.122357 6.002560 5.354867 3.405184 16 H 2.624693 5.508141 5.847465 4.687282 2.390087 17 S 3.771790 4.645721 5.903398 5.732574 4.180096 18 O 4.904010 5.014702 6.722892 6.865776 5.388545 19 O 4.248016 5.627346 6.549030 6.080985 4.415209 11 12 13 14 15 11 C 0.000000 12 H 1.071677 0.000000 13 H 1.082736 1.804405 0.000000 14 C 2.765335 3.705037 2.638010 0.000000 15 H 2.963526 3.937544 2.432167 1.098933 0.000000 16 H 3.845324 4.751177 3.734346 1.107910 1.760990 17 S 2.480763 2.950799 2.556990 1.864984 2.459061 18 O 2.448552 2.637368 2.165093 2.804827 2.886264 19 O 3.828607 4.193677 3.988442 2.652979 3.409727 16 17 18 19 16 H 0.000000 17 S 2.488237 0.000000 18 O 3.585652 1.429343 0.000000 19 O 2.698652 1.432201 2.528249 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 0.619945 -0.480354 -0.555009 2 6 0 0.766414 0.883070 -0.210908 3 6 0 1.994968 1.319671 0.377006 4 6 0 3.037447 0.439642 0.532272 5 6 0 2.893401 -0.922019 0.149064 6 6 0 1.700137 -1.379193 -0.363967 7 1 0 2.089635 2.365937 0.661075 8 1 0 3.989740 0.773042 0.942921 9 1 0 3.739587 -1.596679 0.269495 10 1 0 1.574772 -2.426255 -0.632583 11 6 0 -0.327147 1.720581 -0.447860 12 1 0 -0.597219 2.552855 0.170907 13 1 0 -0.923574 1.634032 -1.347360 14 6 0 -0.697048 -0.968145 -0.977961 15 1 0 -1.032492 -0.708681 -1.991771 16 1 0 -0.772837 -2.071162 -0.906732 17 16 0 -1.804263 -0.137870 0.272192 18 8 0 -2.629753 0.918929 -0.222545 19 8 0 -2.261260 -1.168515 1.155438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1249703 0.7155314 0.6098544 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 339.3676417106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003205 -0.004611 -0.003275 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224909544330E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006834697 0.014038411 0.008253272 2 6 0.012528767 -0.001413644 0.005904585 3 6 -0.003585089 -0.001190549 -0.000502150 4 6 0.002566738 0.003210014 -0.000338859 5 6 0.003825847 -0.002222498 -0.001035760 6 6 -0.001588862 -0.000572845 -0.000459328 7 1 0.000031956 -0.000107885 0.000028811 8 1 0.000116070 0.000155386 -0.000253820 9 1 -0.000070251 -0.000308586 -0.000186798 10 1 0.000242409 0.000353923 0.000376469 11 6 -0.017969218 0.013992501 -0.027390878 12 1 0.004353774 -0.005871766 0.004354539 13 1 0.002208310 -0.006191296 0.005371571 14 6 0.001610516 0.002527440 -0.010493877 15 1 0.000489329 -0.004745089 0.000228741 16 1 -0.001888559 -0.000296419 0.000604116 17 16 0.003109499 -0.018038203 0.025039952 18 8 -0.016494674 0.012784961 -0.006136879 19 8 0.003678742 -0.006103856 -0.003363707 ------------------------------------------------------------------- Cartesian Forces: Max 0.027390878 RMS 0.007967290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019412352 RMS 0.006179301 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28423 -0.02572 0.00522 0.01004 0.01208 Eigenvalues --- 0.01349 0.01734 0.01909 0.02021 0.02710 Eigenvalues --- 0.02988 0.03133 0.03610 0.03651 0.04443 Eigenvalues --- 0.06390 0.08291 0.08961 0.09853 0.10334 Eigenvalues --- 0.10658 0.10912 0.11108 0.11211 0.11526 Eigenvalues --- 0.12566 0.15313 0.15631 0.16628 0.19019 Eigenvalues --- 0.19892 0.24424 0.25757 0.25924 0.26125 Eigenvalues --- 0.26543 0.26756 0.27797 0.27864 0.28178 Eigenvalues --- 0.31034 0.40870 0.43983 0.47449 0.49724 Eigenvalues --- 0.51591 0.52871 0.53590 0.54534 0.65592 Eigenvalues --- 0.70718 Eigenvectors required to have negative eigenvalues: D20 D11 R17 D22 D14 1 -0.36076 0.28245 -0.28215 -0.27267 0.26275 D19 D9 A2 D12 A27 1 -0.24582 0.23445 -0.22080 0.21475 0.18165 RFO step: Lambda0=2.950051317D-03 Lambda=-4.26180531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11362982 RMS(Int)= 0.03741125 Iteration 2 RMS(Cart)= 0.04174373 RMS(Int)= 0.00551967 Iteration 3 RMS(Cart)= 0.00552881 RMS(Int)= 0.00134877 Iteration 4 RMS(Cart)= 0.00009887 RMS(Int)= 0.00134556 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00134556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67166 0.00040 0.00000 -0.01186 -0.01177 2.65990 R2 2.67996 0.00200 0.00000 -0.00777 -0.00765 2.67231 R3 2.77172 0.00239 0.00000 0.04364 0.04364 2.81536 R4 2.70277 -0.00008 0.00000 -0.01520 -0.01521 2.68757 R5 2.64119 0.00603 0.00000 0.01156 0.01156 2.65275 R6 2.59473 0.00281 0.00000 0.01395 0.01383 2.60856 R7 2.05653 0.00011 0.00000 -0.00040 -0.00040 2.05613 R8 2.68695 -0.00264 0.00000 -0.01949 -0.01959 2.66735 R9 2.05854 0.00007 0.00000 0.00077 0.00077 2.05931 R10 2.60213 0.00332 0.00000 0.01383 0.01386 2.61598 R11 2.05772 -0.00020 0.00000 -0.00054 -0.00054 2.05718 R12 2.05643 0.00036 0.00000 0.00035 0.00035 2.05678 R13 2.02518 0.00193 0.00000 -0.00373 -0.00373 2.02144 R14 2.04607 0.00051 0.00000 0.00470 0.00470 2.05078 R15 2.07668 0.00002 0.00000 -0.01035 -0.01035 2.06633 R16 2.09365 -0.00056 0.00000 0.00119 0.00119 2.09484 R17 3.52431 0.00114 0.00000 0.00498 0.00498 3.52929 R18 2.70107 0.00154 0.00000 -0.00205 -0.00205 2.69902 R19 2.70647 -0.00156 0.00000 0.00038 0.00038 2.70684 A1 2.09385 -0.00261 0.00000 -0.00570 -0.00608 2.08776 A2 2.07594 0.00077 0.00000 0.02778 0.02663 2.10257 A3 2.10828 0.00147 0.00000 -0.02885 -0.02958 2.07870 A4 2.07536 0.00092 0.00000 0.00652 0.00672 2.08208 A5 2.04379 0.00163 0.00000 -0.01529 -0.01540 2.02839 A6 2.16380 -0.00268 0.00000 0.00895 0.00883 2.17263 A7 2.09786 0.00110 0.00000 0.00067 0.00069 2.09855 A8 2.06633 -0.00060 0.00000 0.00504 0.00500 2.07133 A9 2.11838 -0.00044 0.00000 -0.00613 -0.00616 2.11221 A10 2.10179 -0.00065 0.00000 -0.00330 -0.00339 2.09840 A11 2.10620 0.00053 0.00000 -0.00324 -0.00320 2.10300 A12 2.07517 0.00013 0.00000 0.00651 0.00654 2.08171 A13 2.10152 -0.00078 0.00000 -0.00361 -0.00357 2.09794 A14 2.07694 0.00013 0.00000 0.00697 0.00689 2.08383 A15 2.10472 0.00065 0.00000 -0.00339 -0.00347 2.10125 A16 2.09418 0.00207 0.00000 0.00465 0.00478 2.09896 A17 2.08155 -0.00085 0.00000 0.00512 0.00484 2.08639 A18 2.10744 -0.00123 0.00000 -0.00959 -0.00985 2.09759 A19 2.17081 -0.00390 0.00000 -0.01302 -0.01972 2.15109 A20 2.12227 0.00336 0.00000 0.00543 -0.00129 2.12099 A21 1.98551 -0.00064 0.00000 -0.01189 -0.01893 1.96658 A22 2.05058 0.00486 0.00000 0.05325 0.05283 2.10342 A23 1.95410 -0.01291 0.00000 -0.11834 -0.11792 1.83618 A24 1.76371 0.01561 0.00000 0.02811 0.02664 1.79035 A25 1.84782 0.00349 0.00000 0.03674 0.03782 1.88564 A26 1.90930 -0.01809 0.00000 0.00520 0.00337 1.91266 A27 1.93855 0.00719 0.00000 -0.00664 -0.00738 1.93117 A28 2.02641 0.00894 0.00000 0.10495 0.10504 2.13144 A29 1.85716 0.00191 0.00000 0.01373 0.01383 1.87099 A30 2.16668 -0.01166 0.00000 -0.11574 -0.11562 2.05106 D1 -0.04287 0.00372 0.00000 -0.00740 -0.00737 -0.05024 D2 3.12079 0.00992 0.00000 -0.01640 -0.01616 3.10462 D3 2.99111 -0.00008 0.00000 -0.08029 -0.08131 2.90980 D4 -0.12842 0.00611 0.00000 -0.08928 -0.09010 -0.21851 D5 -0.00671 -0.00376 0.00000 -0.00462 -0.00446 -0.01118 D6 3.14138 -0.00211 0.00000 -0.03489 -0.03465 3.10673 D7 -3.03867 0.00017 0.00000 0.06606 0.06496 -2.97371 D8 0.10943 0.00182 0.00000 0.03580 0.03477 0.14420 D9 1.31700 0.01046 0.00000 0.12714 0.12826 1.44526 D10 -2.82227 0.00792 0.00000 0.11762 0.11694 -2.70534 D11 -0.75794 0.01941 0.00000 0.07380 0.07350 -0.68444 D12 -1.93312 0.00637 0.00000 0.05514 0.05617 -1.87695 D13 0.21079 0.00382 0.00000 0.04562 0.04485 0.25564 D14 2.27513 0.01532 0.00000 0.00180 0.00141 2.27654 D15 0.06317 -0.00113 0.00000 0.01101 0.01084 0.07401 D16 -3.11575 0.00084 0.00000 -0.00156 -0.00157 -3.11732 D17 -3.10211 -0.00772 0.00000 0.02033 0.02008 -3.08203 D18 0.00215 -0.00575 0.00000 0.00777 0.00767 0.00983 D19 2.54099 0.00352 0.00000 0.42768 0.42668 2.96767 D20 -0.70995 -0.01040 0.00000 0.19571 0.19652 -0.51342 D21 -0.57731 0.01001 0.00000 0.41824 0.41743 -0.15988 D22 2.45494 -0.00391 0.00000 0.18628 0.18728 2.64222 D23 -0.03382 -0.00132 0.00000 -0.00236 -0.00215 -0.03598 D24 3.09938 0.00067 0.00000 -0.00716 -0.00699 3.09239 D25 -3.13695 -0.00335 0.00000 0.01034 0.01030 -3.12665 D26 -0.00375 -0.00136 0.00000 0.00554 0.00547 0.00172 D27 -0.01691 0.00135 0.00000 -0.00955 -0.00946 -0.02637 D28 3.12686 0.00144 0.00000 0.00751 0.00740 3.13426 D29 3.13292 -0.00061 0.00000 -0.00479 -0.00464 3.12828 D30 -0.00649 -0.00052 0.00000 0.01227 0.01222 0.00574 D31 0.03716 0.00123 0.00000 0.01305 0.01284 0.05000 D32 -3.11103 -0.00045 0.00000 0.04383 0.04328 -3.06775 D33 -3.10665 0.00113 0.00000 -0.00427 -0.00418 -3.11082 D34 0.02834 -0.00054 0.00000 0.02651 0.02626 0.05461 D35 1.90385 0.01731 0.00000 0.28581 0.28587 2.18972 D36 -1.88821 0.01119 0.00000 0.23721 0.23722 -1.65099 D37 -0.27027 0.01157 0.00000 0.20554 0.20552 -0.06475 D38 2.22086 0.00544 0.00000 0.15694 0.15687 2.37773 D39 -2.30375 0.01407 0.00000 0.16142 0.16146 -2.14230 D40 0.18737 0.00795 0.00000 0.11281 0.11280 0.30018 Item Value Threshold Converged? Maximum Force 0.019412 0.000450 NO RMS Force 0.006179 0.000300 NO Maximum Displacement 0.576271 0.001800 NO RMS Displacement 0.144418 0.001200 NO Predicted change in Energy=-3.338131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740970 0.607221 0.238155 2 6 0 0.789182 -0.794919 0.124582 3 6 0 2.011506 -1.421602 -0.243989 4 6 0 3.158241 -0.669598 -0.401987 5 6 0 3.116589 0.732121 -0.241406 6 6 0 1.919156 1.365017 0.044829 7 1 0 2.031682 -2.504178 -0.351191 8 1 0 4.106716 -1.150788 -0.639446 9 1 0 4.030446 1.311178 -0.362370 10 1 0 1.873894 2.451042 0.100652 11 6 0 -0.410608 -1.479077 0.375604 12 1 0 -0.544908 -2.520960 0.173845 13 1 0 -1.155358 -1.086086 1.060162 14 6 0 -0.567792 1.313181 0.329428 15 1 0 -1.087110 1.398271 1.287922 16 1 0 -0.372618 2.337291 -0.047355 17 16 0 -1.629333 0.359385 -0.875319 18 8 0 -2.880611 -0.214966 -0.495386 19 8 0 -1.571393 1.049369 -2.129246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407558 0.000000 3 C 2.441894 1.422199 0.000000 4 C 2.807711 2.430106 1.380389 0.000000 5 C 2.426756 2.807601 2.420690 1.411502 0.000000 6 C 1.414126 2.438960 2.803068 2.423765 1.384317 7 H 3.419658 2.166040 1.088058 2.153461 3.415071 8 H 3.897309 3.422924 2.149333 1.089741 2.164286 9 H 3.417138 3.895967 3.399738 2.164668 1.088611 10 H 2.168432 3.422489 3.890383 3.411830 2.148483 11 C 2.386978 1.403774 2.500767 3.741201 4.208470 12 H 3.382770 2.182073 2.813970 4.180004 4.915439 13 H 2.671899 2.177458 3.441280 4.573671 4.821772 14 C 1.489822 2.515437 3.802712 4.283655 3.773347 15 H 2.251588 3.111899 4.460925 5.015464 4.522575 16 H 2.077195 3.345158 4.455557 4.651248 3.845620 17 S 2.630510 2.860321 4.101975 4.919726 4.802557 18 O 3.785489 3.766708 5.044996 6.056661 6.076833 19 O 3.338728 3.748794 4.743107 5.320499 5.063770 6 7 8 9 10 6 C 0.000000 7 H 3.891036 0.000000 8 H 3.403370 2.494097 0.000000 9 H 2.150873 4.307217 2.478682 0.000000 10 H 1.088400 4.978278 4.301908 2.482819 0.000000 11 C 3.691353 2.746606 4.641586 5.296517 4.554161 12 H 4.603159 2.629593 4.916953 5.992218 5.529626 13 H 4.060966 3.762994 5.530124 5.887532 4.754819 14 C 2.503716 4.668269 5.372233 4.649987 2.703498 15 H 3.253309 5.257629 6.098219 5.377771 3.359387 16 H 2.491193 5.414129 5.708038 4.532010 2.254255 17 S 3.801281 4.677363 5.936203 5.762128 4.195253 18 O 5.081923 5.421430 7.051188 7.078808 5.483446 19 O 4.124339 5.363891 6.269061 5.879711 4.336720 11 12 13 14 15 11 C 0.000000 12 H 1.069702 0.000000 13 H 1.085225 1.793619 0.000000 14 C 2.797060 3.837364 2.575983 0.000000 15 H 3.093398 4.110416 2.495709 1.093454 0.000000 16 H 3.839922 4.866335 3.682226 1.108540 1.781915 17 S 2.535753 3.251632 2.461732 1.867622 2.460265 18 O 2.908181 3.349774 2.480943 2.892176 2.999895 19 O 3.743627 4.370944 3.860774 2.668687 3.468905 16 17 18 19 16 H 0.000000 17 S 2.485350 0.000000 18 O 3.606214 1.428260 0.000000 19 O 2.725816 1.432399 2.445832 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 0.641542 -0.443531 -0.605043 2 6 0 0.798361 0.904903 -0.233083 3 6 0 2.007038 1.318266 0.392121 4 6 0 3.047786 0.425587 0.551620 5 6 0 2.904150 -0.915265 0.134697 6 6 0 1.707758 -1.351387 -0.408237 7 1 0 2.108537 2.358020 0.696227 8 1 0 3.992112 0.749525 0.988482 9 1 0 3.736056 -1.606017 0.260661 10 1 0 1.573922 -2.400328 -0.665964 11 6 0 -0.287545 1.752806 -0.502252 12 1 0 -0.355401 2.754269 -0.132480 13 1 0 -0.959633 1.567448 -1.333908 14 6 0 -0.698830 -0.971423 -0.984912 15 1 0 -1.082230 -0.834667 -1.999773 16 1 0 -0.651560 -2.059751 -0.779563 17 16 0 -1.831129 -0.120166 0.232163 18 8 0 -2.959301 0.647736 -0.189123 19 8 0 -2.013861 -1.013433 1.336903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486989 0.6889989 0.6045677 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 337.7080167323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.014806 -0.007321 -0.007143 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144704920133E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005161872 0.021465884 0.001976497 2 6 -0.004515141 -0.005961328 0.010182136 3 6 0.005140814 -0.002311282 0.001009278 4 6 -0.001347084 -0.005175688 0.000572316 5 6 -0.000537009 0.005632965 -0.000134406 6 6 0.004071034 -0.000303811 -0.002333732 7 1 -0.000044889 -0.000086437 -0.000578422 8 1 -0.000197000 0.000056627 -0.000686265 9 1 -0.000098868 -0.000112280 0.000150600 10 1 0.000632600 0.000331031 0.001619483 11 6 -0.023762783 0.022474748 -0.022537139 12 1 -0.000532406 -0.000988324 -0.004140444 13 1 0.004346547 -0.008166850 0.005340779 14 6 0.008243934 -0.008156944 -0.017290348 15 1 0.002968785 -0.005285674 0.001681149 16 1 -0.009227083 0.004868640 0.001890902 17 16 0.010842949 -0.019723752 0.016320292 18 8 0.000371041 0.005631223 0.008401950 19 8 0.008806431 -0.004188748 -0.001444626 ------------------------------------------------------------------- Cartesian Forces: Max 0.023762783 RMS 0.008417908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059192362 RMS 0.013493191 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27150 -0.00134 0.00948 0.01134 0.01286 Eigenvalues --- 0.01375 0.01778 0.02017 0.02424 0.02720 Eigenvalues --- 0.03000 0.03152 0.03675 0.03749 0.05006 Eigenvalues --- 0.06388 0.08307 0.08965 0.09832 0.10615 Eigenvalues --- 0.10699 0.10911 0.11079 0.11213 0.11484 Eigenvalues --- 0.12670 0.15272 0.15632 0.16583 0.19114 Eigenvalues --- 0.19908 0.24525 0.25759 0.25944 0.26122 Eigenvalues --- 0.26545 0.26784 0.27793 0.27938 0.28180 Eigenvalues --- 0.31149 0.40849 0.44307 0.48357 0.50092 Eigenvalues --- 0.51679 0.52850 0.53586 0.55036 0.67398 Eigenvalues --- 0.71913 Eigenvectors required to have negative eigenvalues: D11 D20 R17 D9 D14 1 0.30002 -0.28959 -0.28870 0.27685 0.26168 D12 D22 A2 D37 D38 1 0.23850 -0.20957 -0.20819 0.19980 0.18764 RFO step: Lambda0=2.025741854D-02 Lambda=-2.85665743D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.09785895 RMS(Int)= 0.00407597 Iteration 2 RMS(Cart)= 0.00562263 RMS(Int)= 0.00096034 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00096025 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65990 -0.00956 0.00000 0.03341 0.03346 2.69336 R2 2.67231 0.00037 0.00000 0.02095 0.02096 2.69327 R3 2.81536 -0.03147 0.00000 -0.06804 -0.06804 2.74731 R4 2.68757 0.00278 0.00000 0.02693 0.02693 2.71450 R5 2.65275 0.00674 0.00000 -0.01674 -0.01674 2.63600 R6 2.60856 0.00207 0.00000 -0.01731 -0.01731 2.59125 R7 2.05613 0.00014 0.00000 0.00092 0.00092 2.05705 R8 2.66735 0.00977 0.00000 0.02538 0.02536 2.69272 R9 2.05931 -0.00005 0.00000 -0.00001 -0.00001 2.05930 R10 2.61598 0.00071 0.00000 -0.01887 -0.01891 2.59707 R11 2.05718 -0.00016 0.00000 0.00052 0.00052 2.05769 R12 2.05678 0.00039 0.00000 0.00086 0.00086 2.05763 R13 2.02144 0.00181 0.00000 0.01733 0.01733 2.03878 R14 2.05078 -0.00257 0.00000 0.00077 0.00077 2.05154 R15 2.06633 -0.00035 0.00000 -0.00485 -0.00485 2.06148 R16 2.09484 0.00223 0.00000 -0.01415 -0.01415 2.08068 R17 3.52929 -0.01706 0.00000 0.19249 0.19249 3.72179 R18 2.69902 -0.00035 0.00000 0.00426 0.00426 2.70328 R19 2.70684 -0.00040 0.00000 -0.00630 -0.00630 2.70054 A1 2.08776 0.01170 0.00000 0.00292 0.00275 2.09051 A2 2.10257 -0.05919 0.00000 -0.05599 -0.05600 2.04657 A3 2.07870 0.04661 0.00000 0.04608 0.04542 2.12412 A4 2.08208 -0.00109 0.00000 -0.01820 -0.01833 2.06375 A5 2.02839 -0.01595 0.00000 0.03588 0.03555 2.06394 A6 2.17263 0.01691 0.00000 -0.01816 -0.01838 2.15425 A7 2.09855 -0.00453 0.00000 0.00590 0.00581 2.10436 A8 2.07133 0.00219 0.00000 -0.00841 -0.00839 2.06294 A9 2.11221 0.00246 0.00000 0.00194 0.00192 2.11414 A10 2.09840 0.00248 0.00000 0.00565 0.00560 2.10400 A11 2.10300 -0.00128 0.00000 0.00468 0.00471 2.10771 A12 2.08171 -0.00116 0.00000 -0.01032 -0.01030 2.07142 A13 2.09794 -0.00015 0.00000 0.00123 0.00111 2.09906 A14 2.08383 0.00003 0.00000 -0.00907 -0.00903 2.07480 A15 2.10125 0.00010 0.00000 0.00770 0.00774 2.10900 A16 2.09896 -0.00843 0.00000 0.00047 0.00044 2.09940 A17 2.08639 0.00459 0.00000 -0.01114 -0.01112 2.07526 A18 2.09759 0.00389 0.00000 0.01055 0.01054 2.10813 A19 2.15109 -0.00373 0.00000 -0.01770 -0.01805 2.13304 A20 2.12099 0.00436 0.00000 0.03550 0.03515 2.15614 A21 1.96658 -0.00190 0.00000 -0.03338 -0.03375 1.93282 A22 2.10342 0.01163 0.00000 0.01707 0.01205 2.11547 A23 1.83618 0.01817 0.00000 0.09509 0.09288 1.92906 A24 1.79035 -0.04937 0.00000 -0.04624 -0.04629 1.74406 A25 1.88564 -0.00671 0.00000 0.03644 0.03178 1.91742 A26 1.91266 0.00242 0.00000 -0.06721 -0.06797 1.84469 A27 1.93117 0.02652 0.00000 -0.03991 -0.03857 1.89260 A28 2.13144 -0.01831 0.00000 -0.07995 -0.07995 2.05149 A29 1.87099 0.00382 0.00000 -0.00734 -0.00734 1.86365 A30 2.05106 0.01138 0.00000 0.07911 0.07911 2.13017 D1 -0.05024 0.00504 0.00000 -0.03546 -0.03552 -0.08576 D2 3.10462 0.01508 0.00000 0.00267 0.00288 3.10750 D3 2.90980 0.00433 0.00000 -0.07502 -0.07383 2.83597 D4 -0.21851 0.01436 0.00000 -0.03689 -0.03544 -0.25395 D5 -0.01118 -0.00661 0.00000 0.01665 0.01680 0.00563 D6 3.10673 -0.00417 0.00000 0.01097 0.01078 3.11752 D7 -2.97371 0.00510 0.00000 0.06626 0.06764 -2.90607 D8 0.14420 0.00753 0.00000 0.06058 0.06162 0.20582 D9 1.44526 0.00219 0.00000 -0.15296 -0.15445 1.29081 D10 -2.70534 0.01693 0.00000 -0.00940 -0.00739 -2.71273 D11 -0.68444 0.03286 0.00000 -0.03633 -0.03680 -0.72124 D12 -1.87695 -0.00205 0.00000 -0.19670 -0.19821 -2.07515 D13 0.25564 0.01269 0.00000 -0.05313 -0.05116 0.20449 D14 2.27654 0.02862 0.00000 -0.08006 -0.08056 2.19597 D15 0.07401 -0.00051 0.00000 0.03049 0.03055 0.10456 D16 -3.11732 0.00207 0.00000 0.01779 0.01751 -3.09980 D17 -3.08203 -0.01172 0.00000 -0.01058 -0.00954 -3.09157 D18 0.00983 -0.00913 0.00000 -0.02328 -0.02258 -0.01275 D19 2.96767 -0.00883 0.00000 0.08107 0.08093 3.04859 D20 -0.51342 -0.01382 0.00000 0.01739 0.01736 -0.49606 D21 -0.15988 0.00196 0.00000 0.12139 0.12142 -0.03846 D22 2.64222 -0.00303 0.00000 0.05771 0.05785 2.70007 D23 -0.03598 -0.00307 0.00000 -0.00654 -0.00671 -0.04269 D24 3.09239 0.00053 0.00000 -0.00544 -0.00570 3.08669 D25 -3.12665 -0.00570 0.00000 0.00675 0.00701 -3.11964 D26 0.00172 -0.00210 0.00000 0.00785 0.00802 0.00973 D27 -0.02637 0.00163 0.00000 -0.01390 -0.01417 -0.04055 D28 3.13426 0.00260 0.00000 -0.00563 -0.00565 3.12861 D29 3.12828 -0.00192 0.00000 -0.01510 -0.01528 3.11301 D30 0.00574 -0.00095 0.00000 -0.00683 -0.00675 -0.00102 D31 0.05000 0.00315 0.00000 0.00851 0.00868 0.05868 D32 -3.06775 0.00069 0.00000 0.01452 0.01511 -3.05264 D33 -3.11082 0.00217 0.00000 -0.00002 -0.00020 -3.11102 D34 0.05461 -0.00029 0.00000 0.00599 0.00623 0.06084 D35 2.18972 -0.00353 0.00000 0.03609 0.03732 2.22705 D36 -1.65099 -0.00149 0.00000 0.06282 0.06405 -1.58694 D37 -0.06475 0.01266 0.00000 0.08392 0.08304 0.01829 D38 2.37773 0.01469 0.00000 0.11065 0.10977 2.48750 D39 -2.14230 0.00308 0.00000 0.10580 0.10543 -2.03687 D40 0.30018 0.00511 0.00000 0.13253 0.13216 0.43234 Item Value Threshold Converged? Maximum Force 0.059192 0.000450 NO RMS Force 0.013493 0.000300 NO Maximum Displacement 0.398885 0.001800 NO RMS Displacement 0.099655 0.001200 NO Predicted change in Energy=-7.037332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749209 0.666624 0.304745 2 6 0 0.750871 -0.753358 0.182172 3 6 0 1.952246 -1.394826 -0.274560 4 6 0 3.100448 -0.670018 -0.465756 5 6 0 3.108443 0.740615 -0.264607 6 6 0 1.951198 1.398052 0.077869 7 1 0 1.940387 -2.475359 -0.405842 8 1 0 4.026661 -1.161214 -0.763047 9 1 0 4.038318 1.287593 -0.412309 10 1 0 1.928562 2.484069 0.153078 11 6 0 -0.432600 -1.440808 0.451597 12 1 0 -0.527540 -2.504494 0.298210 13 1 0 -1.190590 -1.082628 1.141344 14 6 0 -0.543753 1.326781 0.382340 15 1 0 -1.150013 1.277709 1.287923 16 1 0 -0.465434 2.370564 0.040734 17 16 0 -1.531794 0.299105 -0.976529 18 8 0 -2.785653 -0.271948 -0.591673 19 8 0 -1.360312 0.985443 -2.218207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.456108 1.436449 0.000000 4 C 2.812224 2.438702 1.371230 0.000000 5 C 2.428089 2.826607 2.428374 1.424925 0.000000 6 C 1.425215 2.465812 2.815027 2.427595 1.374310 7 H 3.434515 2.173935 1.088543 2.146762 3.424440 8 H 3.901649 3.433742 2.143920 1.089737 2.169913 9 H 3.423157 3.914868 3.400889 2.171336 1.088885 10 H 2.171861 3.445103 3.902469 3.421190 2.146209 11 C 2.420643 1.394913 2.493373 3.730695 4.220253 12 H 3.418497 2.171239 2.776467 4.136574 4.905901 13 H 2.742737 2.190366 3.461165 4.600655 4.876740 14 C 1.453816 2.458272 3.750823 4.241070 3.755085 15 H 2.224210 2.993540 4.382671 4.993541 4.564347 16 H 2.109140 3.355338 4.485839 4.713511 3.939868 17 S 2.641914 2.767820 3.937092 4.760016 4.715248 18 O 3.765598 3.652067 4.879457 5.900889 5.989375 19 O 3.304090 3.639003 4.518461 5.070504 4.883263 6 7 8 9 10 6 C 0.000000 7 H 3.903512 0.000000 8 H 3.400666 2.491408 0.000000 9 H 2.146752 4.308267 2.473825 0.000000 10 H 1.088853 4.990837 4.304579 2.490440 0.000000 11 C 3.725761 2.727006 4.630178 5.308448 4.590083 12 H 4.628451 2.566554 4.865328 5.977610 5.562308 13 H 4.141930 3.759853 5.554511 5.947543 4.840156 14 C 2.514471 4.609604 5.328294 4.650632 2.739383 15 H 3.331099 5.148294 6.078880 5.459823 3.495826 16 H 2.605238 5.428662 5.770480 4.654230 2.399316 17 S 3.801404 4.481001 5.751046 5.685209 4.245485 18 O 5.067044 5.217758 6.872247 7.002208 5.511270 19 O 4.050717 5.114336 5.978722 5.700681 4.322680 11 12 13 14 15 11 C 0.000000 12 H 1.078874 0.000000 13 H 1.085630 1.781070 0.000000 14 C 2.770687 3.832233 2.607631 0.000000 15 H 2.933336 3.958796 2.365233 1.090890 0.000000 16 H 3.833595 4.882248 3.696178 1.101050 1.794007 17 S 2.505009 3.239390 2.551664 1.969484 2.496231 18 O 2.826925 3.297760 2.490938 2.920744 2.934218 19 O 3.724943 4.382410 3.948709 2.747021 3.524570 16 17 18 19 16 H 0.000000 17 S 2.542222 0.000000 18 O 3.572985 1.430516 0.000000 19 O 2.796816 1.429066 2.501647 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 0.646174 -0.466852 -0.702518 2 6 0 0.715726 0.900997 -0.308148 3 6 0 1.870196 1.338978 0.425852 4 6 0 2.929398 0.492383 0.629910 5 6 0 2.881934 -0.852817 0.162369 6 6 0 1.752583 -1.331222 -0.457651 7 1 0 1.904375 2.374062 0.761051 8 1 0 3.827614 0.836783 1.141891 9 1 0 3.743262 -1.497954 0.328443 10 1 0 1.675487 -2.378856 -0.744221 11 6 0 -0.368607 1.728434 -0.600301 12 1 0 -0.420781 2.750363 -0.258384 13 1 0 -1.032884 1.571024 -1.444428 14 6 0 -0.657636 -0.984251 -1.084563 15 1 0 -1.114466 -0.716947 -2.038447 16 1 0 -0.696179 -2.075631 -0.944154 17 16 0 -1.776921 -0.138457 0.297719 18 8 0 -2.920169 0.602343 -0.138830 19 8 0 -1.839117 -1.052523 1.394462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0479000 0.7138364 0.6340966 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4613685501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.000019 -0.002991 -0.012708 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125653184411E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002640715 0.004665851 -0.001245416 2 6 0.005114455 0.000861822 0.008545545 3 6 0.001237776 -0.001603996 0.004369431 4 6 0.000037970 -0.000751004 0.001073533 5 6 0.000779785 0.000727626 -0.001382772 6 6 -0.002168019 -0.000893868 -0.002408240 7 1 -0.000203251 0.000087074 -0.000892658 8 1 -0.000193524 0.000186825 -0.000744796 9 1 -0.000068713 -0.000238505 0.000297503 10 1 0.000444867 -0.000006845 0.001833876 11 6 -0.011150210 0.011849300 -0.017157088 12 1 -0.001198300 0.001400541 -0.005731680 13 1 0.002634305 -0.002402481 0.000968022 14 6 0.000627977 -0.002932724 -0.018912019 15 1 0.001142654 -0.004210099 -0.000049994 16 1 -0.004957122 0.002852342 0.003016882 17 16 0.006298003 -0.012611082 0.029623172 18 8 -0.000731296 0.007559503 0.000555345 19 8 0.004993357 -0.004540280 -0.001758646 ------------------------------------------------------------------- Cartesian Forces: Max 0.029623172 RMS 0.006480788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030355360 RMS 0.008654476 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24251 -0.00182 0.00992 0.01195 0.01335 Eigenvalues --- 0.01522 0.01783 0.02270 0.02382 0.02719 Eigenvalues --- 0.02997 0.03153 0.03634 0.03816 0.05708 Eigenvalues --- 0.06432 0.08280 0.08979 0.09866 0.10736 Eigenvalues --- 0.10908 0.10922 0.11110 0.11214 0.11511 Eigenvalues --- 0.13263 0.15212 0.15623 0.16525 0.19207 Eigenvalues --- 0.19949 0.24723 0.25758 0.25950 0.26145 Eigenvalues --- 0.26548 0.26786 0.27791 0.27924 0.28179 Eigenvalues --- 0.31599 0.41105 0.44339 0.48522 0.50165 Eigenvalues --- 0.51699 0.52815 0.53592 0.55327 0.67476 Eigenvalues --- 0.71946 Eigenvectors required to have negative eigenvalues: D20 D11 D9 D14 A2 1 0.30709 -0.28510 -0.24923 -0.23237 0.23079 D37 D38 R17 D22 D35 1 -0.23012 -0.22657 0.22593 0.21732 -0.21300 RFO step: Lambda0=1.389915111D-02 Lambda=-9.40769940D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.07882564 RMS(Int)= 0.02310518 Iteration 2 RMS(Cart)= 0.03861129 RMS(Int)= 0.00260989 Iteration 3 RMS(Cart)= 0.00138736 RMS(Int)= 0.00225159 Iteration 4 RMS(Cart)= 0.00000695 RMS(Int)= 0.00225159 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00225159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69336 -0.01125 0.00000 0.00741 0.00744 2.70079 R2 2.69327 -0.00190 0.00000 0.02376 0.02377 2.71703 R3 2.74731 -0.01220 0.00000 -0.03851 -0.03851 2.70880 R4 2.71450 -0.00052 0.00000 0.02087 0.02088 2.73537 R5 2.63600 -0.00134 0.00000 -0.02515 -0.02515 2.61086 R6 2.59125 0.00059 0.00000 -0.01752 -0.01752 2.57372 R7 2.05705 0.00002 0.00000 -0.00001 -0.00001 2.05704 R8 2.69272 0.00223 0.00000 0.02008 0.02006 2.71278 R9 2.05930 -0.00005 0.00000 -0.00045 -0.00045 2.05886 R10 2.59707 0.00198 0.00000 -0.01527 -0.01529 2.58178 R11 2.05769 -0.00022 0.00000 0.00032 0.00032 2.05801 R12 2.05763 0.00011 0.00000 0.00133 0.00133 2.05896 R13 2.03878 -0.00046 0.00000 -0.01244 -0.01244 2.02634 R14 2.05154 -0.00202 0.00000 0.00414 0.00414 2.05568 R15 2.06148 -0.00049 0.00000 0.01646 0.01646 2.07795 R16 2.08068 0.00142 0.00000 -0.01787 -0.01787 2.06281 R17 3.72179 -0.01990 0.00000 -0.01630 -0.01630 3.70548 R18 2.70328 -0.00223 0.00000 0.00712 0.00712 2.71040 R19 2.70054 -0.00005 0.00000 0.00024 0.00024 2.70078 A1 2.09051 0.00297 0.00000 -0.02573 -0.02569 2.06482 A2 2.04657 -0.02699 0.00000 0.03819 0.03818 2.08475 A3 2.12412 0.02332 0.00000 -0.01033 -0.01042 2.11370 A4 2.06375 0.00329 0.00000 0.01307 0.01282 2.07658 A5 2.06394 -0.01214 0.00000 0.00664 0.00635 2.07029 A6 2.15425 0.00840 0.00000 -0.02162 -0.02182 2.13243 A7 2.10436 -0.00273 0.00000 -0.00219 -0.00228 2.10208 A8 2.06294 0.00123 0.00000 -0.00397 -0.00400 2.05893 A9 2.11414 0.00168 0.00000 0.00724 0.00719 2.12133 A10 2.10400 -0.00040 0.00000 -0.00393 -0.00397 2.10003 A11 2.10771 0.00028 0.00000 0.00880 0.00880 2.11651 A12 2.07142 0.00016 0.00000 -0.00479 -0.00478 2.06663 A13 2.09906 -0.00033 0.00000 0.00359 0.00354 2.10260 A14 2.07480 0.00004 0.00000 -0.00726 -0.00728 2.06752 A15 2.10900 0.00029 0.00000 0.00401 0.00399 2.11299 A16 2.09940 -0.00259 0.00000 0.01258 0.01239 2.11180 A17 2.07526 0.00133 0.00000 -0.01020 -0.01039 2.06488 A18 2.10813 0.00135 0.00000 -0.00144 -0.00163 2.10650 A19 2.13304 -0.00084 0.00000 0.03180 0.02635 2.15940 A20 2.15614 0.00107 0.00000 -0.03744 -0.04289 2.11325 A21 1.93282 0.00048 0.00000 0.07020 0.06467 1.99750 A22 2.11547 0.00584 0.00000 -0.07902 -0.08721 2.02826 A23 1.92906 0.00539 0.00000 0.11745 0.11350 2.04256 A24 1.74406 -0.02160 0.00000 0.00956 0.00097 1.74504 A25 1.91742 -0.00291 0.00000 0.04515 0.04982 1.96724 A26 1.84469 -0.00943 0.00000 -0.18304 -0.18951 1.65518 A27 1.89260 0.02355 0.00000 0.08336 0.07825 1.97085 A28 2.05149 -0.00758 0.00000 -0.06361 -0.06350 1.98800 A29 1.86365 0.00453 0.00000 0.03143 0.03154 1.89519 A30 2.13017 0.00191 0.00000 0.02229 0.02244 2.15261 D1 -0.08576 0.00568 0.00000 -0.03743 -0.03744 -0.12320 D2 3.10750 0.01495 0.00000 0.00294 0.00349 3.11099 D3 2.83597 0.00514 0.00000 -0.02805 -0.02819 2.80778 D4 -0.25395 0.01440 0.00000 0.01232 0.01274 -0.24121 D5 0.00563 -0.00628 0.00000 0.02521 0.02519 0.03082 D6 3.11752 -0.00300 0.00000 0.06097 0.06074 -3.10492 D7 -2.90607 0.00091 0.00000 0.00929 0.00956 -2.89651 D8 0.20582 0.00419 0.00000 0.04505 0.04511 0.25093 D9 1.29081 0.00499 0.00000 -0.35368 -0.35062 0.94019 D10 -2.71273 0.01244 0.00000 -0.23243 -0.23477 -2.94750 D11 -0.72124 0.03036 0.00000 -0.09165 -0.09243 -0.81367 D12 -2.07515 0.00154 0.00000 -0.34601 -0.34291 -2.41806 D13 0.20449 0.00898 0.00000 -0.22476 -0.22706 -0.02258 D14 2.19597 0.02690 0.00000 -0.08398 -0.08472 2.11126 D15 0.10456 -0.00155 0.00000 0.02729 0.02758 0.13214 D16 -3.09980 0.00186 0.00000 0.04689 0.04701 -3.05279 D17 -3.09157 -0.01199 0.00000 -0.01436 -0.01393 -3.10550 D18 -0.01275 -0.00858 0.00000 0.00525 0.00550 -0.00725 D19 3.04859 -0.01007 0.00000 -0.05945 -0.05970 2.98889 D20 -0.49606 -0.00770 0.00000 0.16028 0.16082 -0.33524 D21 -0.03846 -0.00008 0.00000 -0.01799 -0.01853 -0.05699 D22 2.70007 0.00229 0.00000 0.20174 0.20199 2.90207 D23 -0.04269 -0.00229 0.00000 -0.00280 -0.00259 -0.04528 D24 3.08669 0.00120 0.00000 0.00482 0.00487 3.09156 D25 -3.11964 -0.00578 0.00000 -0.02256 -0.02231 3.14123 D26 0.00973 -0.00229 0.00000 -0.01495 -0.01485 -0.00512 D27 -0.04055 0.00220 0.00000 -0.00973 -0.00986 -0.05041 D28 3.12861 0.00211 0.00000 -0.02355 -0.02370 3.10491 D29 3.11301 -0.00122 0.00000 -0.01729 -0.01720 3.09581 D30 -0.00102 -0.00131 0.00000 -0.03111 -0.03104 -0.03206 D31 0.05868 0.00224 0.00000 -0.00138 -0.00154 0.05714 D32 -3.05264 -0.00111 0.00000 -0.03767 -0.03780 -3.09044 D33 -3.11102 0.00233 0.00000 0.01254 0.01248 -3.09854 D34 0.06084 -0.00102 0.00000 -0.02375 -0.02378 0.03706 D35 2.22705 0.00147 0.00000 0.01903 0.02161 2.24866 D36 -1.58694 0.00142 0.00000 0.02052 0.02303 -1.56390 D37 0.01829 0.00928 0.00000 0.18117 0.17598 0.19427 D38 2.48750 0.00923 0.00000 0.18266 0.17740 2.66490 D39 -2.03687 0.00600 0.00000 0.18356 0.18628 -1.85059 D40 0.43234 0.00595 0.00000 0.18505 0.18770 0.62003 Item Value Threshold Converged? Maximum Force 0.030355 0.000450 NO RMS Force 0.008654 0.000300 NO Maximum Displacement 0.506273 0.001800 NO RMS Displacement 0.095849 0.001200 NO Predicted change in Energy= 3.390892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727396 0.663907 0.307318 2 6 0 0.767679 -0.763461 0.247255 3 6 0 1.969424 -1.411513 -0.233459 4 6 0 3.095328 -0.684702 -0.476381 5 6 0 3.087089 0.741311 -0.311470 6 6 0 1.936470 1.392190 0.033484 7 1 0 1.953305 -2.493406 -0.352451 8 1 0 4.020494 -1.164425 -0.794096 9 1 0 4.013349 1.288642 -0.480314 10 1 0 1.914578 2.478598 0.113278 11 6 0 -0.381003 -1.471026 0.545109 12 1 0 -0.484384 -2.527998 0.397014 13 1 0 -1.192577 -1.013601 1.106765 14 6 0 -0.539573 1.330902 0.375454 15 1 0 -1.214734 1.009801 1.181790 16 1 0 -0.538843 2.413052 0.232190 17 16 0 -1.503971 0.374007 -1.038494 18 8 0 -2.780530 -0.135660 -0.628860 19 8 0 -1.290846 1.055282 -2.276649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429199 0.000000 3 C 2.478395 1.447498 0.000000 4 C 2.835496 2.438812 1.361956 0.000000 5 C 2.440706 2.820669 2.426914 1.435540 0.000000 6 C 1.437791 2.461422 2.816575 2.432364 1.366222 7 H 3.450620 2.181300 1.088536 2.142658 3.427906 8 H 3.924335 3.438894 2.140620 1.089499 2.176235 9 H 3.436299 3.908306 3.395498 2.176434 1.089054 10 H 2.177190 3.441551 3.905919 3.427585 2.138542 11 C 2.417237 1.381607 2.476735 3.707644 4.201884 12 H 3.415364 2.168797 2.768611 4.120060 4.893439 13 H 2.671974 2.154979 3.457280 4.582648 4.838042 14 C 1.433435 2.472185 3.766522 4.242734 3.737936 15 H 2.157825 2.819179 4.243177 4.919096 4.561534 16 H 2.160674 3.434743 4.597339 4.827562 4.029599 17 S 2.621879 2.847346 3.987560 4.752935 4.662758 18 O 3.717698 3.708302 4.934188 5.903424 5.941277 19 O 3.302024 3.730341 4.570455 5.050449 4.809035 6 7 8 9 10 6 C 0.000000 7 H 3.904752 0.000000 8 H 3.400636 2.496900 0.000000 9 H 2.141994 4.308598 2.473065 0.000000 10 H 1.089555 4.993920 4.304629 2.484590 0.000000 11 C 3.718931 2.701827 4.610928 5.289385 4.588650 12 H 4.621748 2.550534 4.855101 5.963728 5.558914 13 H 4.090317 3.770373 5.550868 5.909384 4.778795 14 C 2.500298 4.622729 5.328107 4.632842 2.721911 15 H 3.375635 4.966168 6.003249 5.493013 3.618242 16 H 2.684924 5.534071 5.885504 4.742827 2.457175 17 S 3.744659 4.543729 5.739880 5.620404 4.176405 18 O 5.002311 5.295712 6.880377 6.943162 5.424864 19 O 3.983189 5.178826 5.944358 5.604977 4.244093 11 12 13 14 15 11 C 0.000000 12 H 1.072291 0.000000 13 H 1.087818 1.816227 0.000000 14 C 2.811536 3.859355 2.541245 0.000000 15 H 2.693506 3.696661 2.024913 1.099602 0.000000 16 H 3.899859 4.944098 3.596415 1.091592 1.824194 17 S 2.678246 3.394388 2.573821 1.960857 2.327564 18 O 2.986493 3.471021 2.510930 2.860304 2.653724 19 O 3.895173 4.542989 3.967042 2.770204 3.459576 16 17 18 19 16 H 0.000000 17 S 2.589173 0.000000 18 O 3.501785 1.434281 0.000000 19 O 2.950140 1.429191 2.520458 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 0.602124 -0.397327 -0.749730 2 6 0 0.769525 0.948646 -0.299241 3 6 0 1.934568 1.283663 0.491764 4 6 0 2.931069 0.373025 0.672454 5 6 0 2.812214 -0.949329 0.126533 6 6 0 1.675172 -1.328534 -0.529134 7 1 0 2.003761 2.291508 0.897193 8 1 0 3.834594 0.625893 1.226267 9 1 0 3.641903 -1.642155 0.259376 10 1 0 1.561878 -2.345513 -0.903366 11 6 0 -0.242324 1.857926 -0.540506 12 1 0 -0.265940 2.846354 -0.125465 13 1 0 -0.992716 1.673041 -1.306064 14 6 0 -0.695478 -0.846587 -1.160984 15 1 0 -1.197331 -0.242299 -1.930467 16 1 0 -0.822191 -1.919308 -1.318426 17 16 0 -1.778944 -0.159093 0.321722 18 8 0 -2.917392 0.606499 -0.096570 19 8 0 -1.835366 -1.155363 1.344878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9831355 0.7166326 0.6343920 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0395439511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 -0.037152 -0.001783 0.011422 Ang= -4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.174341710071E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002793110 0.020076613 -0.003474077 2 6 -0.009423676 -0.012017042 0.004509249 3 6 0.004612130 -0.000420572 0.002984623 4 6 -0.000285001 -0.002382772 0.000502649 5 6 -0.000241076 0.002731457 -0.000096091 6 6 0.001107677 0.000758751 -0.000123049 7 1 -0.000306452 0.000000057 -0.000029921 8 1 -0.000066866 0.000260827 -0.000656260 9 1 -0.000066044 -0.000211839 -0.000362320 10 1 -0.000301329 0.000091801 0.000356098 11 6 -0.001140493 0.013568146 -0.010044387 12 1 -0.000580984 -0.001442201 -0.001589511 13 1 0.000211141 -0.007409424 0.001624313 14 6 0.011175577 -0.011587778 0.006283284 15 1 -0.000487021 0.005369099 0.005934280 16 1 -0.001624548 0.000218633 -0.000586288 17 16 -0.011485864 -0.009463949 -0.004864112 18 8 0.002464385 0.004391933 0.001322716 19 8 0.003645337 -0.002531740 -0.001691197 ------------------------------------------------------------------- Cartesian Forces: Max 0.020076613 RMS 0.005513622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010127893 RMS 0.003617925 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23465 -0.00402 0.01061 0.01196 0.01336 Eigenvalues --- 0.01583 0.01784 0.02316 0.02392 0.02717 Eigenvalues --- 0.02994 0.03156 0.03735 0.04068 0.05884 Eigenvalues --- 0.06434 0.08152 0.08981 0.09974 0.10563 Eigenvalues --- 0.10911 0.11066 0.11210 0.11336 0.11497 Eigenvalues --- 0.13727 0.15205 0.15611 0.16526 0.19148 Eigenvalues --- 0.19898 0.24661 0.25764 0.25963 0.26131 Eigenvalues --- 0.26546 0.26772 0.27794 0.27878 0.28178 Eigenvalues --- 0.31217 0.41114 0.44302 0.48474 0.50107 Eigenvalues --- 0.51652 0.52812 0.53587 0.55200 0.67361 Eigenvalues --- 0.71888 Eigenvectors required to have negative eigenvalues: D20 D11 R17 D37 D38 1 0.30422 -0.27604 0.24597 -0.23887 -0.23305 D9 A2 D14 D35 D36 1 -0.22938 0.22438 -0.22363 -0.22018 -0.21436 RFO step: Lambda0=9.715076620D-04 Lambda=-8.93252541D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.07505216 RMS(Int)= 0.00390685 Iteration 2 RMS(Cart)= 0.00422306 RMS(Int)= 0.00063546 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00063542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70079 0.00708 0.00000 0.03642 0.03656 2.73735 R2 2.71703 0.00045 0.00000 0.01487 0.01491 2.73194 R3 2.70880 -0.00929 0.00000 -0.06375 -0.06375 2.64505 R4 2.73537 0.00286 0.00000 0.02366 0.02372 2.75909 R5 2.61086 -0.00332 0.00000 -0.04216 -0.04216 2.56870 R6 2.57372 0.00037 0.00000 -0.01340 -0.01343 2.56029 R7 2.05704 0.00001 0.00000 0.00103 0.00103 2.05807 R8 2.71278 0.00251 0.00000 0.01558 0.01547 2.72825 R9 2.05886 0.00002 0.00000 -0.00003 -0.00003 2.05882 R10 2.58178 -0.00048 0.00000 -0.01416 -0.01426 2.56753 R11 2.05801 -0.00011 0.00000 -0.00002 -0.00002 2.05800 R12 2.05896 0.00012 0.00000 0.00112 0.00112 2.06008 R13 2.02634 0.00170 0.00000 0.00258 0.00258 2.02891 R14 2.05568 -0.00243 0.00000 -0.00967 -0.00967 2.04600 R15 2.07795 0.00308 0.00000 0.00403 0.00403 2.08198 R16 2.06281 0.00029 0.00000 -0.01118 -0.01118 2.05163 R17 3.70548 0.01013 0.00000 0.21795 0.21795 3.92344 R18 2.71040 -0.00338 0.00000 -0.00844 -0.00844 2.70196 R19 2.70078 0.00080 0.00000 -0.00420 -0.00420 2.69658 A1 2.06482 0.00253 0.00000 -0.00311 -0.00323 2.06159 A2 2.08475 -0.00865 0.00000 -0.02442 -0.02491 2.05985 A3 2.11370 0.00592 0.00000 0.01659 0.01565 2.12935 A4 2.07658 -0.00390 0.00000 -0.01713 -0.01715 2.05942 A5 2.07029 0.00471 0.00000 0.04343 0.04262 2.11291 A6 2.13243 -0.00110 0.00000 -0.03070 -0.03112 2.10131 A7 2.10208 0.00107 0.00000 0.01255 0.01257 2.11465 A8 2.05893 -0.00088 0.00000 -0.01032 -0.01049 2.04845 A9 2.12133 -0.00013 0.00000 -0.00119 -0.00137 2.11996 A10 2.10003 0.00111 0.00000 0.00126 0.00120 2.10123 A11 2.11651 -0.00032 0.00000 0.00569 0.00563 2.12214 A12 2.06663 -0.00078 0.00000 -0.00687 -0.00692 2.05971 A13 2.10260 0.00006 0.00000 -0.00029 -0.00034 2.10225 A14 2.06752 -0.00026 0.00000 -0.00591 -0.00588 2.06164 A15 2.11299 0.00021 0.00000 0.00623 0.00626 2.11924 A16 2.11180 -0.00060 0.00000 0.00913 0.00915 2.12095 A17 2.06488 -0.00009 0.00000 -0.01422 -0.01435 2.05052 A18 2.10650 0.00068 0.00000 0.00496 0.00483 2.11133 A19 2.15940 -0.00432 0.00000 -0.01692 -0.01878 2.14062 A20 2.11325 0.00838 0.00000 0.03144 0.02959 2.14284 A21 1.99750 -0.00423 0.00000 0.00250 0.00064 1.99814 A22 2.02826 0.00406 0.00000 0.04308 0.04209 2.07036 A23 2.04256 -0.00302 0.00000 0.04873 0.04787 2.09043 A24 1.74504 0.00000 0.00000 -0.00211 -0.00154 1.74350 A25 1.96724 -0.00232 0.00000 -0.03112 -0.03416 1.93308 A26 1.65518 -0.00132 0.00000 -0.03884 -0.03890 1.61629 A27 1.97085 0.00372 0.00000 -0.04426 -0.04416 1.92669 A28 1.98800 -0.00668 0.00000 -0.09932 -0.09875 1.88925 A29 1.89519 0.00327 0.00000 0.06452 0.06507 1.96027 A30 2.15261 0.00288 0.00000 0.05318 0.05395 2.20656 D1 -0.12320 0.00311 0.00000 0.02523 0.02498 -0.09821 D2 3.11099 0.00659 0.00000 0.07916 0.07984 -3.09235 D3 2.80778 0.00278 0.00000 -0.02980 -0.02947 2.77831 D4 -0.24121 0.00627 0.00000 0.02414 0.02539 -0.21583 D5 0.03082 -0.00239 0.00000 -0.01582 -0.01577 0.01505 D6 -3.10492 -0.00142 0.00000 0.00842 0.00813 -3.09679 D7 -2.89651 -0.00021 0.00000 0.04537 0.04618 -2.85034 D8 0.25093 0.00075 0.00000 0.06960 0.07008 0.32100 D9 0.94019 0.00713 0.00000 -0.08448 -0.08506 0.85513 D10 -2.94750 0.00455 0.00000 -0.01983 -0.01930 -2.96681 D11 -0.81367 0.00756 0.00000 -0.05045 -0.05032 -0.86399 D12 -2.41806 0.00631 0.00000 -0.14370 -0.14434 -2.56240 D13 -0.02258 0.00372 0.00000 -0.07906 -0.07858 -0.10116 D14 2.11126 0.00673 0.00000 -0.10968 -0.10960 2.00166 D15 0.13214 -0.00173 0.00000 -0.01660 -0.01667 0.11547 D16 -3.05279 0.00002 0.00000 0.01024 0.00991 -3.04288 D17 -3.10550 -0.00503 0.00000 -0.06841 -0.06705 3.11064 D18 -0.00725 -0.00328 0.00000 -0.04157 -0.04047 -0.04772 D19 2.98889 -0.00338 0.00000 -0.02505 -0.02531 2.96358 D20 -0.33524 -0.00492 0.00000 0.09347 0.09329 -0.24195 D21 -0.05699 0.00036 0.00000 0.02977 0.02994 -0.02704 D22 2.90207 -0.00117 0.00000 0.14828 0.14855 3.05061 D23 -0.04528 -0.00073 0.00000 -0.00123 -0.00092 -0.04620 D24 3.09156 0.00095 0.00000 0.01930 0.01944 3.11099 D25 3.14123 -0.00253 0.00000 -0.02884 -0.02838 3.11285 D26 -0.00512 -0.00084 0.00000 -0.00831 -0.00803 -0.01315 D27 -0.05041 0.00109 0.00000 0.00875 0.00865 -0.04176 D28 3.10491 0.00107 0.00000 0.00607 0.00597 3.11088 D29 3.09581 -0.00054 0.00000 -0.01123 -0.01102 3.08478 D30 -0.03206 -0.00057 0.00000 -0.01391 -0.01370 -0.04576 D31 0.05714 0.00042 0.00000 -0.00038 -0.00038 0.05676 D32 -3.09044 -0.00057 0.00000 -0.02526 -0.02517 -3.11561 D33 -3.09854 0.00044 0.00000 0.00227 0.00228 -3.09626 D34 0.03706 -0.00055 0.00000 -0.02260 -0.02251 0.01456 D35 2.24866 0.00440 0.00000 0.09964 0.09984 2.34850 D36 -1.56390 0.00522 0.00000 0.14626 0.14614 -1.41776 D37 0.19427 0.00053 0.00000 0.06499 0.06592 0.26019 D38 2.66490 0.00136 0.00000 0.11162 0.11222 2.77711 D39 -1.85059 0.00267 0.00000 0.13410 0.13346 -1.71713 D40 0.62003 0.00350 0.00000 0.18073 0.17976 0.79980 Item Value Threshold Converged? Maximum Force 0.010128 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.260417 0.001800 NO RMS Displacement 0.075577 0.001200 NO Predicted change in Energy=-4.914153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734437 0.692655 0.385833 2 6 0 0.756918 -0.754527 0.327195 3 6 0 1.956032 -1.400607 -0.198585 4 6 0 3.066099 -0.682881 -0.495631 5 6 0 3.067571 0.753559 -0.350781 6 6 0 1.942025 1.407517 0.038431 7 1 0 1.926985 -2.481754 -0.326571 8 1 0 3.973954 -1.161193 -0.861679 9 1 0 3.988667 1.290861 -0.571928 10 1 0 1.926804 2.493930 0.127294 11 6 0 -0.360217 -1.484360 0.586113 12 1 0 -0.419331 -2.539632 0.397330 13 1 0 -1.241435 -1.061818 1.052104 14 6 0 -0.510518 1.328732 0.454052 15 1 0 -1.244086 0.974776 1.195952 16 1 0 -0.572706 2.406083 0.335164 17 16 0 -1.486587 0.370992 -1.108190 18 8 0 -2.792920 0.000827 -0.660033 19 8 0 -1.153039 0.928742 -2.378586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448544 0.000000 3 C 2.493108 1.460048 0.000000 4 C 2.847056 2.452447 1.354849 0.000000 5 C 2.447412 2.841319 2.428809 1.443726 0.000000 6 C 1.445679 2.482398 2.818144 2.432803 1.358676 7 H 3.465049 2.186271 1.089084 2.135909 3.430564 8 H 3.935417 3.453711 2.137527 1.089483 2.179179 9 H 3.444586 3.928898 3.393374 2.180048 1.089044 10 H 2.175586 3.458478 3.908257 3.431933 2.135134 11 C 2.444948 1.359295 2.446993 3.681328 4.199497 12 H 3.432054 2.138944 2.700897 4.048843 4.854201 13 H 2.725098 2.147867 3.450043 4.592813 4.881722 14 C 1.399700 2.441813 3.736187 4.211968 3.712317 15 H 2.156487 2.783746 4.222313 4.918025 4.586033 16 H 2.155696 3.428909 4.601119 4.844876 4.056226 17 S 2.696020 2.891443 3.977131 4.713049 4.632535 18 O 3.743623 3.761188 4.972876 5.901067 5.916722 19 O 3.355640 3.715183 4.454727 4.893258 4.685748 6 7 8 9 10 6 C 0.000000 7 H 3.906390 0.000000 8 H 3.396646 2.494054 0.000000 9 H 2.138899 4.306200 2.469157 0.000000 10 H 1.090147 4.996342 4.304511 2.487483 0.000000 11 C 3.736740 2.656892 4.581002 5.287315 4.611699 12 H 4.613546 2.456132 4.773485 5.919678 5.560038 13 H 4.154464 3.735753 5.556323 5.960415 4.851428 14 C 2.488758 4.590271 5.295409 4.614839 2.721212 15 H 3.417371 4.931669 6.002012 5.532360 3.674833 16 H 2.721958 5.529674 5.901695 4.782537 2.509676 17 S 3.760919 4.516809 5.676784 5.577827 4.205297 18 O 4.988621 5.343399 6.868882 6.903759 5.395484 19 O 3.956087 5.032773 5.740635 5.461894 4.267866 11 12 13 14 15 11 C 0.000000 12 H 1.073654 0.000000 13 H 1.082698 1.813428 0.000000 14 C 2.820198 3.869854 2.570337 0.000000 15 H 2.683370 3.697172 2.041669 1.101736 0.000000 16 H 3.904315 4.948484 3.603823 1.085674 1.800097 17 S 2.753490 3.446355 2.603827 2.076193 2.394250 18 O 3.110741 3.633989 2.543174 2.865987 2.606175 19 O 3.903981 4.502628 3.967339 2.932007 3.575994 16 17 18 19 16 H 0.000000 17 S 2.657074 0.000000 18 O 3.421261 1.429816 0.000000 19 O 3.143845 1.426971 2.550228 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 0.615459 -0.372961 -0.846046 2 6 0 0.766789 0.978956 -0.348355 3 6 0 1.914537 1.270410 0.505735 4 6 0 2.882884 0.346909 0.718019 5 6 0 2.770857 -0.973709 0.145513 6 6 0 1.671064 -1.322016 -0.572220 7 1 0 1.968210 2.262977 0.950745 8 1 0 3.756296 0.566411 1.331161 9 1 0 3.584310 -1.677578 0.315449 10 1 0 1.566771 -2.324385 -0.987912 11 6 0 -0.213860 1.904091 -0.521957 12 1 0 -0.202584 2.859120 -0.031523 13 1 0 -1.038649 1.762097 -1.208832 14 6 0 -0.654731 -0.778628 -1.271735 15 1 0 -1.212676 -0.127117 -1.963150 16 1 0 -0.839825 -1.824834 -1.495078 17 16 0 -1.787409 -0.175999 0.360581 18 8 0 -2.955743 0.489096 -0.126265 19 8 0 -1.731919 -1.113974 1.434531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9083416 0.7142721 0.6446774 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 337.3053318851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007629 -0.000963 -0.002107 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127049448890E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007129778 0.010796339 -0.008223843 2 6 0.000974187 -0.009392701 -0.000141241 3 6 0.005424330 -0.000371398 0.002527153 4 6 -0.000543788 -0.003310942 -0.000735524 5 6 -0.000913023 0.003623156 0.000817156 6 6 0.004276135 0.002912212 0.001998793 7 1 0.000049697 -0.000313118 0.000729117 8 1 0.000080689 0.000100606 -0.000246373 9 1 0.000100533 -0.000025206 -0.000497817 10 1 -0.000359570 0.000290426 -0.000455935 11 6 -0.002784800 0.005053237 -0.005220658 12 1 -0.001312859 -0.003337932 0.000774779 13 1 -0.001358840 -0.004894941 0.003422105 14 6 0.013187489 0.001100014 0.018413356 15 1 -0.000750394 0.001573992 -0.001052068 16 1 -0.000140355 0.001661319 -0.002342772 17 16 -0.010851948 -0.006736001 -0.012079859 18 8 -0.000636425 0.001474637 0.001080992 19 8 0.002688722 -0.000203698 0.001232638 ------------------------------------------------------------------- Cartesian Forces: Max 0.018413356 RMS 0.004917674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014006592 RMS 0.003161532 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23944 -0.00751 0.01196 0.01212 0.01355 Eigenvalues --- 0.01784 0.01969 0.02294 0.02488 0.02724 Eigenvalues --- 0.03017 0.03187 0.03911 0.04034 0.05730 Eigenvalues --- 0.06399 0.08122 0.08987 0.10014 0.10479 Eigenvalues --- 0.10910 0.11045 0.11210 0.11316 0.11567 Eigenvalues --- 0.13574 0.15134 0.15604 0.16446 0.19117 Eigenvalues --- 0.19889 0.24684 0.25770 0.25956 0.26132 Eigenvalues --- 0.26543 0.26757 0.27790 0.27853 0.28178 Eigenvalues --- 0.31252 0.41083 0.44286 0.48471 0.50100 Eigenvalues --- 0.51635 0.52796 0.53584 0.55220 0.67363 Eigenvalues --- 0.72033 Eigenvectors required to have negative eigenvalues: D20 D11 R17 D9 D14 1 0.31406 -0.28284 0.28173 -0.24260 -0.23954 D22 A2 D37 D38 D12 1 0.23290 0.22338 -0.21786 -0.20502 -0.19929 RFO step: Lambda0=2.325874527D-04 Lambda=-1.44177686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.06659676 RMS(Int)= 0.00577999 Iteration 2 RMS(Cart)= 0.00683539 RMS(Int)= 0.00114519 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00114513 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73735 0.01343 0.00000 0.03359 0.03366 2.77102 R2 2.73194 0.00399 0.00000 0.02144 0.02150 2.75344 R3 2.64505 -0.00337 0.00000 -0.05335 -0.05335 2.59170 R4 2.75909 0.00377 0.00000 0.00971 0.00970 2.76879 R5 2.56870 0.00600 0.00000 0.00472 0.00472 2.57341 R6 2.56029 -0.00024 0.00000 -0.00550 -0.00557 2.55473 R7 2.05807 0.00022 0.00000 0.00101 0.00101 2.05908 R8 2.72825 0.00296 0.00000 0.01449 0.01443 2.74267 R9 2.05882 0.00011 0.00000 -0.00002 -0.00002 2.05880 R10 2.56753 -0.00110 0.00000 -0.00930 -0.00931 2.55822 R11 2.05800 0.00017 0.00000 0.00099 0.00099 2.05899 R12 2.06008 0.00026 0.00000 0.00133 0.00133 2.06141 R13 2.02891 0.00322 0.00000 0.01024 0.01024 2.03915 R14 2.04600 0.00067 0.00000 -0.00261 -0.00261 2.04340 R15 2.08198 -0.00071 0.00000 -0.01593 -0.01593 2.06605 R16 2.05163 0.00191 0.00000 -0.01062 -0.01062 2.04100 R17 3.92344 0.01401 0.00000 0.23301 0.23301 4.15645 R18 2.70196 0.00054 0.00000 -0.00771 -0.00771 2.69425 R19 2.69658 -0.00055 0.00000 -0.00958 -0.00958 2.68701 A1 2.06159 -0.00125 0.00000 -0.01232 -0.01260 2.04899 A2 2.05985 0.00840 0.00000 0.03175 0.03147 2.09132 A3 2.12935 -0.00667 0.00000 -0.00792 -0.00841 2.12094 A4 2.05942 -0.00308 0.00000 0.00022 0.00029 2.05971 A5 2.11291 0.00540 0.00000 -0.00577 -0.00583 2.10708 A6 2.10131 -0.00223 0.00000 0.00625 0.00623 2.10754 A7 2.11465 0.00163 0.00000 0.00343 0.00330 2.11795 A8 2.04845 -0.00102 0.00000 -0.00531 -0.00529 2.04316 A9 2.11996 -0.00060 0.00000 0.00210 0.00212 2.12207 A10 2.10123 0.00105 0.00000 0.00209 0.00195 2.10318 A11 2.12214 -0.00039 0.00000 0.00238 0.00245 2.12459 A12 2.05971 -0.00066 0.00000 -0.00448 -0.00440 2.05531 A13 2.10225 0.00085 0.00000 0.00316 0.00306 2.10531 A14 2.06164 -0.00060 0.00000 -0.00621 -0.00618 2.05546 A15 2.11924 -0.00025 0.00000 0.00314 0.00317 2.12241 A16 2.12095 0.00096 0.00000 0.00605 0.00609 2.12704 A17 2.05052 -0.00065 0.00000 -0.00774 -0.00776 2.04276 A18 2.11133 -0.00031 0.00000 0.00165 0.00164 2.11296 A19 2.14062 -0.00127 0.00000 -0.00761 -0.00761 2.13301 A20 2.14284 0.00546 0.00000 0.03161 0.03161 2.17445 A21 1.99814 -0.00437 0.00000 -0.02409 -0.02409 1.97404 A22 2.07036 0.00311 0.00000 0.03089 0.02395 2.09430 A23 2.09043 -0.00369 0.00000 0.04333 0.03868 2.12912 A24 1.74350 0.00636 0.00000 -0.06260 -0.06152 1.68198 A25 1.93308 0.00035 0.00000 0.03775 0.03232 1.96540 A26 1.61629 -0.00269 0.00000 -0.08472 -0.08395 1.53233 A27 1.92669 -0.00316 0.00000 -0.03067 -0.02954 1.89715 A28 1.88925 -0.00157 0.00000 -0.05738 -0.05729 1.83196 A29 1.96027 -0.00325 0.00000 0.00700 0.00709 1.96735 A30 2.20656 0.00312 0.00000 0.07270 0.07283 2.27939 D1 -0.09821 0.00099 0.00000 0.00571 0.00576 -0.09245 D2 -3.09235 0.00051 0.00000 -0.00022 -0.00020 -3.09255 D3 2.77831 0.00182 0.00000 0.05050 0.05080 2.82912 D4 -0.21583 0.00134 0.00000 0.04457 0.04484 -0.17098 D5 0.01505 0.00053 0.00000 0.02117 0.02099 0.03604 D6 -3.09679 0.00038 0.00000 0.02266 0.02241 -3.07438 D7 -2.85034 -0.00279 0.00000 -0.03179 -0.03122 -2.88156 D8 0.32100 -0.00293 0.00000 -0.03030 -0.02980 0.29120 D9 0.85513 0.00029 0.00000 -0.16916 -0.17078 0.68435 D10 -2.96681 0.00009 0.00000 0.02164 0.02294 -2.94386 D11 -0.86399 -0.00105 0.00000 -0.04199 -0.04222 -0.90621 D12 -2.56240 0.00215 0.00000 -0.12290 -0.12415 -2.68655 D13 -0.10116 0.00195 0.00000 0.06790 0.06957 -0.03159 D14 2.00166 0.00081 0.00000 0.00427 0.00441 2.00607 D15 0.11547 -0.00169 0.00000 -0.02713 -0.02703 0.08845 D16 -3.04288 -0.00109 0.00000 -0.01198 -0.01197 -3.05485 D17 3.11064 -0.00053 0.00000 -0.02230 -0.02212 3.08851 D18 -0.04772 0.00007 0.00000 -0.00714 -0.00707 -0.05479 D19 2.96358 0.00088 0.00000 0.01536 0.01539 2.97897 D20 -0.24195 -0.00289 0.00000 0.01256 0.01259 -0.22936 D21 -0.02704 0.00043 0.00000 0.00983 0.00980 -0.01724 D22 3.05061 -0.00334 0.00000 0.00703 0.00700 3.05762 D23 -0.04620 0.00086 0.00000 0.02256 0.02256 -0.02363 D24 3.11099 0.00069 0.00000 0.02312 0.02312 3.13411 D25 3.11285 0.00024 0.00000 0.00685 0.00689 3.11974 D26 -0.01315 0.00007 0.00000 0.00741 0.00745 -0.00570 D27 -0.04176 0.00029 0.00000 0.00439 0.00435 -0.03741 D28 3.11088 -0.00023 0.00000 -0.00536 -0.00530 3.10558 D29 3.08478 0.00046 0.00000 0.00390 0.00387 3.08865 D30 -0.04576 -0.00006 0.00000 -0.00584 -0.00578 -0.05154 D31 0.05676 -0.00114 0.00000 -0.02698 -0.02690 0.02985 D32 -3.11561 -0.00100 0.00000 -0.02867 -0.02853 3.13904 D33 -3.09626 -0.00060 0.00000 -0.01696 -0.01694 -3.11320 D34 0.01456 -0.00046 0.00000 -0.01866 -0.01857 -0.00401 D35 2.34850 0.00356 0.00000 0.12823 0.12924 2.47774 D36 -1.41776 0.00295 0.00000 0.18350 0.18446 -1.23330 D37 0.26019 0.00002 0.00000 0.12523 0.12419 0.38438 D38 2.77711 -0.00059 0.00000 0.18050 0.17941 2.95652 D39 -1.71713 0.00144 0.00000 0.12655 0.12666 -1.59047 D40 0.79980 0.00083 0.00000 0.18183 0.18188 0.98168 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.319041 0.001800 NO RMS Displacement 0.067701 0.001200 NO Predicted change in Energy=-7.163602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716405 0.703278 0.402679 2 6 0 0.749524 -0.761216 0.336583 3 6 0 1.956004 -1.398884 -0.196837 4 6 0 3.049261 -0.673617 -0.523056 5 6 0 3.045108 0.770583 -0.379124 6 6 0 1.933731 1.418420 0.042530 7 1 0 1.932753 -2.481627 -0.316827 8 1 0 3.951995 -1.142060 -0.913674 9 1 0 3.961381 1.307624 -0.622422 10 1 0 1.923393 2.503357 0.155499 11 6 0 -0.366086 -1.495177 0.603402 12 1 0 -0.412766 -2.557723 0.421153 13 1 0 -1.262048 -1.104173 1.065589 14 6 0 -0.483940 1.353039 0.536521 15 1 0 -1.258795 0.940951 1.188515 16 1 0 -0.573241 2.421894 0.409687 17 16 0 -1.489792 0.356722 -1.146752 18 8 0 -2.830026 0.151897 -0.705687 19 8 0 -0.984210 0.768615 -2.410296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466358 0.000000 3 C 2.512989 1.465181 0.000000 4 C 2.862699 2.456714 1.351903 0.000000 5 C 2.457357 2.851027 2.434330 1.451361 0.000000 6 C 1.457058 2.497924 2.827542 2.437399 1.353751 7 H 3.484367 2.187874 1.089619 2.134952 3.437744 8 H 3.950583 3.458903 2.136304 1.089473 2.183207 9 H 3.456289 3.939012 3.395268 2.183381 1.089570 10 H 2.181331 3.473931 3.918251 3.438195 2.132270 11 C 2.458715 1.361791 2.457999 3.688965 4.211326 12 H 3.451014 2.141380 2.708486 4.053026 4.865692 13 H 2.760544 2.166908 3.469357 4.614820 4.914621 14 C 1.371471 2.455907 3.750230 4.208747 3.692132 15 H 2.139028 2.767039 4.210578 4.908733 4.583678 16 H 2.148692 3.447788 4.622045 4.855381 4.054812 17 S 2.718114 2.909399 3.982211 4.696126 4.617992 18 O 3.756284 3.838395 5.056673 5.939769 5.916640 19 O 3.287733 3.590481 4.271102 4.680876 4.512324 6 7 8 9 10 6 C 0.000000 7 H 3.916568 0.000000 8 H 3.397613 2.495597 0.000000 9 H 2.136773 4.308961 2.466955 0.000000 10 H 1.090852 5.007320 4.306673 2.487637 0.000000 11 C 3.754036 2.665439 4.590428 5.299557 4.629320 12 H 4.632399 2.460054 4.778808 5.929850 5.580569 13 H 4.197992 3.743689 5.577201 5.995862 4.897915 14 C 2.468489 4.612296 5.292080 4.594136 2.695118 15 H 3.425418 4.915900 5.992535 5.537525 3.692500 16 H 2.725193 5.554490 5.910230 4.782222 2.510862 17 S 3.776520 4.523143 5.649223 5.558275 4.237184 18 O 4.985709 5.456256 6.907489 6.889547 5.372709 19 O 3.866908 4.843074 5.500607 5.286387 4.248151 11 12 13 14 15 11 C 0.000000 12 H 1.079073 0.000000 13 H 1.081319 1.802605 0.000000 14 C 2.851437 3.913111 2.631208 0.000000 15 H 2.659700 3.680398 2.048817 1.093304 0.000000 16 H 3.927326 4.982216 3.652098 1.080053 1.808246 17 S 2.784831 3.480274 2.660928 2.199498 2.418296 18 O 3.239995 3.801967 2.678374 2.913751 2.584449 19 O 3.819582 4.405472 3.958069 3.045579 3.613383 16 17 18 19 16 H 0.000000 17 S 2.743630 0.000000 18 O 3.389695 1.425736 0.000000 19 O 3.294622 1.421904 2.587098 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 0.593536 -0.384703 -0.871545 2 6 0 0.753049 0.988450 -0.382451 3 6 0 1.906836 1.285525 0.470355 4 6 0 2.855926 0.355371 0.718714 5 6 0 2.739890 -0.981437 0.165605 6 6 0 1.659579 -1.331500 -0.571298 7 1 0 1.965924 2.288133 0.892912 8 1 0 3.719849 0.571673 1.346249 9 1 0 3.547101 -1.685402 0.365619 10 1 0 1.566143 -2.333456 -0.992383 11 6 0 -0.227181 1.913944 -0.575024 12 1 0 -0.203499 2.883738 -0.102440 13 1 0 -1.065069 1.789817 -1.247176 14 6 0 -0.622845 -0.801994 -1.348217 15 1 0 -1.234086 -0.126323 -1.952508 16 1 0 -0.832728 -1.842444 -1.548038 17 16 0 -1.799934 -0.167979 0.398287 18 8 0 -3.021050 0.331333 -0.142346 19 8 0 -1.556129 -0.971334 1.545889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8668732 0.7119216 0.6545697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7789896036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.014596 -0.005023 -0.004387 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672811462925E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003045692 0.004107025 -0.007235284 2 6 -0.010027582 -0.009644414 0.002831230 3 6 0.002518907 0.000996655 0.001657334 4 6 -0.001207507 -0.001734116 -0.000717103 5 6 -0.000938308 0.001512204 0.001073209 6 6 0.003806212 0.001923138 0.001173489 7 1 0.000090029 -0.000092336 0.000846704 8 1 0.000129714 0.000142671 0.000134422 9 1 -0.000029856 -0.000127239 -0.000356410 10 1 -0.000590535 -0.000002858 -0.000809764 11 6 0.009082140 0.003847818 -0.004123298 12 1 -0.000459605 -0.001252491 0.000784826 13 1 -0.000103197 -0.001372675 0.001522240 14 6 0.009227718 0.002587248 0.019116269 15 1 -0.003267481 0.002040199 -0.000273684 16 1 0.000037366 0.002692789 -0.000712253 17 16 -0.012039483 -0.007198079 -0.015175593 18 8 0.000036877 0.001041322 -0.000443793 19 8 0.000688902 0.000533139 0.000707460 ------------------------------------------------------------------- Cartesian Forces: Max 0.019116269 RMS 0.004869188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019133301 RMS 0.003364629 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23785 0.00027 0.01196 0.01213 0.01368 Eigenvalues --- 0.01790 0.01982 0.02251 0.02474 0.02724 Eigenvalues --- 0.03016 0.03188 0.03810 0.04082 0.05618 Eigenvalues --- 0.06370 0.08014 0.08988 0.10009 0.10473 Eigenvalues --- 0.10911 0.11080 0.11209 0.11312 0.11519 Eigenvalues --- 0.13647 0.15184 0.15607 0.16499 0.19126 Eigenvalues --- 0.19888 0.24621 0.25767 0.25938 0.26141 Eigenvalues --- 0.26541 0.26745 0.27786 0.27820 0.28178 Eigenvalues --- 0.31458 0.41134 0.44275 0.48529 0.50119 Eigenvalues --- 0.51641 0.52830 0.53595 0.55518 0.67416 Eigenvalues --- 0.72003 Eigenvectors required to have negative eigenvalues: D20 R17 D11 D9 D14 1 0.31768 0.31587 -0.29103 -0.27283 -0.23940 D22 A2 D12 D37 A27 1 0.23508 0.22783 -0.22119 -0.18993 -0.18336 RFO step: Lambda0=1.045652505D-03 Lambda=-1.11106493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.06343607 RMS(Int)= 0.00823012 Iteration 2 RMS(Cart)= 0.01109604 RMS(Int)= 0.00072760 Iteration 3 RMS(Cart)= 0.00003693 RMS(Int)= 0.00072744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77102 0.00842 0.00000 0.02860 0.02863 2.79964 R2 2.75344 0.00279 0.00000 0.00894 0.00897 2.76242 R3 2.59170 0.00577 0.00000 -0.02424 -0.02424 2.56746 R4 2.76879 0.00078 0.00000 0.00330 0.00330 2.77209 R5 2.57341 -0.00799 0.00000 -0.02705 -0.02705 2.54636 R6 2.55473 -0.00112 0.00000 -0.00156 -0.00159 2.55314 R7 2.05908 0.00000 0.00000 0.00085 0.00085 2.05993 R8 2.74267 0.00056 0.00000 0.00515 0.00512 2.74780 R9 2.05880 0.00000 0.00000 0.00028 0.00028 2.05908 R10 2.55822 -0.00158 0.00000 -0.00438 -0.00437 2.55384 R11 2.05899 -0.00001 0.00000 0.00046 0.00046 2.05945 R12 2.06141 -0.00008 0.00000 -0.00125 -0.00125 2.06016 R13 2.03915 0.00112 0.00000 0.00214 0.00214 2.04129 R14 2.04340 0.00024 0.00000 0.00122 0.00122 2.04462 R15 2.06605 0.00138 0.00000 -0.01097 -0.01097 2.05508 R16 2.04100 0.00275 0.00000 -0.00329 -0.00329 2.03771 R17 4.15645 0.01913 0.00000 0.26617 0.26617 4.42262 R18 2.69425 -0.00032 0.00000 -0.01171 -0.01171 2.68254 R19 2.68701 -0.00023 0.00000 -0.00845 -0.00845 2.67856 A1 2.04899 -0.00097 0.00000 0.00700 0.00680 2.05579 A2 2.09132 0.00807 0.00000 -0.00794 -0.00825 2.08307 A3 2.12094 -0.00665 0.00000 0.00896 0.00874 2.12968 A4 2.05971 -0.00247 0.00000 -0.01342 -0.01344 2.04627 A5 2.10708 0.00657 0.00000 0.01116 0.01116 2.11825 A6 2.10754 -0.00392 0.00000 0.00202 0.00202 2.10956 A7 2.11795 0.00176 0.00000 0.00651 0.00643 2.12438 A8 2.04316 -0.00110 0.00000 -0.00344 -0.00342 2.03974 A9 2.12207 -0.00066 0.00000 -0.00305 -0.00303 2.11904 A10 2.10318 0.00072 0.00000 0.00450 0.00441 2.10759 A11 2.12459 -0.00018 0.00000 -0.00150 -0.00146 2.12312 A12 2.05531 -0.00053 0.00000 -0.00293 -0.00289 2.05242 A13 2.10531 0.00039 0.00000 0.00210 0.00206 2.10737 A14 2.05546 -0.00038 0.00000 -0.00282 -0.00280 2.05266 A15 2.12241 -0.00001 0.00000 0.00073 0.00074 2.12315 A16 2.12704 0.00062 0.00000 -0.00439 -0.00438 2.12265 A17 2.04276 -0.00059 0.00000 -0.00210 -0.00211 2.04065 A18 2.11296 -0.00002 0.00000 0.00667 0.00666 2.11962 A19 2.13301 0.00013 0.00000 0.00776 0.00775 2.14076 A20 2.17445 0.00111 0.00000 -0.00314 -0.00315 2.17130 A21 1.97404 -0.00134 0.00000 -0.00504 -0.00505 1.96899 A22 2.09430 0.00387 0.00000 0.04699 0.04324 2.13755 A23 2.12912 -0.00420 0.00000 0.02507 0.02170 2.15082 A24 1.68198 0.01006 0.00000 -0.04943 -0.04820 1.63378 A25 1.96540 -0.00053 0.00000 -0.01083 -0.01431 1.95109 A26 1.53233 -0.00224 0.00000 -0.04960 -0.04789 1.48444 A27 1.89715 -0.00580 0.00000 -0.03074 -0.03019 1.86697 A28 1.83196 0.00037 0.00000 -0.04903 -0.04899 1.78297 A29 1.96735 -0.00241 0.00000 0.01940 0.01944 1.98679 A30 2.27939 0.00073 0.00000 0.04747 0.04752 2.32691 D1 -0.09245 0.00021 0.00000 0.02023 0.02018 -0.07227 D2 -3.09255 -0.00085 0.00000 0.02208 0.02212 -3.07043 D3 2.82912 0.00152 0.00000 0.06110 0.06089 2.89001 D4 -0.17098 0.00046 0.00000 0.06295 0.06283 -0.10815 D5 0.03604 0.00089 0.00000 0.00362 0.00358 0.03962 D6 -3.07438 0.00044 0.00000 -0.00328 -0.00322 -3.07760 D7 -2.88156 -0.00243 0.00000 -0.03572 -0.03602 -2.91758 D8 0.29120 -0.00288 0.00000 -0.04261 -0.04281 0.24839 D9 0.68435 -0.00068 0.00000 -0.11004 -0.11117 0.57319 D10 -2.94386 -0.00285 0.00000 0.03542 0.03615 -2.90772 D11 -0.90621 -0.00439 0.00000 -0.02959 -0.02906 -0.93527 D12 -2.68655 0.00152 0.00000 -0.06783 -0.06904 -2.75559 D13 -0.03159 -0.00065 0.00000 0.07763 0.07827 0.04668 D14 2.00607 -0.00219 0.00000 0.01263 0.01306 2.01913 D15 0.08845 -0.00104 0.00000 -0.03214 -0.03210 0.05635 D16 -3.05485 -0.00109 0.00000 -0.02406 -0.02393 -3.07879 D17 3.08851 0.00091 0.00000 -0.03322 -0.03324 3.05527 D18 -0.05479 0.00085 0.00000 -0.02514 -0.02508 -0.07987 D19 2.97897 0.00127 0.00000 -0.01088 -0.01093 2.96804 D20 -0.22936 -0.00073 0.00000 -0.01932 -0.01937 -0.24873 D21 -0.01724 0.00003 0.00000 -0.00776 -0.00771 -0.02495 D22 3.05762 -0.00197 0.00000 -0.01620 -0.01615 3.04147 D23 -0.02363 0.00088 0.00000 0.01905 0.01925 -0.00438 D24 3.13411 0.00023 0.00000 0.01370 0.01386 -3.13522 D25 3.11974 0.00094 0.00000 0.01061 0.01072 3.13046 D26 -0.00570 0.00028 0.00000 0.00526 0.00532 -0.00038 D27 -0.03741 -0.00003 0.00000 0.00486 0.00499 -0.03242 D28 3.10558 -0.00040 0.00000 0.00011 0.00013 3.10571 D29 3.08865 0.00060 0.00000 0.01001 0.01018 3.09884 D30 -0.05154 0.00023 0.00000 0.00527 0.00532 -0.04621 D31 0.02985 -0.00099 0.00000 -0.01655 -0.01661 0.01324 D32 3.13904 -0.00052 0.00000 -0.00955 -0.00968 3.12936 D33 -3.11320 -0.00061 0.00000 -0.01162 -0.01155 -3.12475 D34 -0.00401 -0.00014 0.00000 -0.00462 -0.00462 -0.00863 D35 2.47774 0.00302 0.00000 0.15315 0.15328 2.63102 D36 -1.23330 0.00185 0.00000 0.19190 0.19202 -1.04129 D37 0.38438 -0.00084 0.00000 0.11213 0.11192 0.49629 D38 2.95652 -0.00201 0.00000 0.15089 0.15065 3.10717 D39 -1.59047 0.00110 0.00000 0.14423 0.14434 -1.44613 D40 0.98168 -0.00007 0.00000 0.18298 0.18307 1.16475 Item Value Threshold Converged? Maximum Force 0.019133 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.410562 0.001800 NO RMS Displacement 0.065558 0.001200 NO Predicted change in Energy=-5.828375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721951 0.719028 0.421932 2 6 0 0.738711 -0.760166 0.340865 3 6 0 1.950480 -1.389613 -0.195121 4 6 0 3.035517 -0.662303 -0.540203 5 6 0 3.037509 0.784573 -0.395739 6 6 0 1.941011 1.435701 0.051591 7 1 0 1.933595 -2.473630 -0.308569 8 1 0 3.932875 -1.130496 -0.943707 9 1 0 3.951743 1.316990 -0.657282 10 1 0 1.933583 2.518865 0.174948 11 6 0 -0.367884 -1.488654 0.586720 12 1 0 -0.425195 -2.548135 0.384092 13 1 0 -1.260078 -1.103651 1.062549 14 6 0 -0.457747 1.361493 0.625554 15 1 0 -1.260449 0.933441 1.221454 16 1 0 -0.583525 2.423655 0.488640 17 16 0 -1.511536 0.310461 -1.180573 18 8 0 -2.867342 0.282988 -0.760898 19 8 0 -0.884567 0.551355 -2.428769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481508 0.000000 3 C 2.517221 1.466925 0.000000 4 C 2.861183 2.461946 1.351061 0.000000 5 C 2.456561 2.865881 2.439050 1.454072 0.000000 6 C 1.461808 2.520126 2.836081 2.439219 1.351436 7 H 3.492102 2.187572 1.090068 2.132789 3.441237 8 H 3.949144 3.462651 2.134810 1.089619 2.183904 9 H 3.457429 3.954041 3.397697 2.184211 1.089814 10 H 2.183682 3.493893 3.925995 3.441734 2.133566 11 C 2.467541 1.347477 2.448652 3.679124 4.210641 12 H 3.462907 2.133865 2.705825 4.048112 4.868819 13 H 2.767848 2.152665 3.459940 4.606054 4.915409 14 C 1.358643 2.452345 3.747219 4.202099 3.686827 15 H 2.148283 2.764124 4.208720 4.909701 4.594554 16 H 2.148132 3.450632 4.629225 4.866120 4.071929 17 S 2.779102 2.919696 3.980819 4.693829 4.640534 18 O 3.804239 3.912246 5.131189 5.982142 5.937356 19 O 3.276508 3.467850 4.098052 4.517378 4.423831 6 7 8 9 10 6 C 0.000000 7 H 3.925894 0.000000 8 H 3.397574 2.490889 0.000000 9 H 2.135330 4.308517 2.464260 0.000000 10 H 1.090191 5.015855 4.308874 2.492003 0.000000 11 C 3.764202 2.658670 4.578975 5.298901 4.639668 12 H 4.645475 2.459516 4.771323 5.931377 5.593037 13 H 4.209194 3.735821 5.567094 5.998366 4.910186 14 C 2.467586 4.615113 5.286790 4.592521 2.694627 15 H 3.445315 4.914369 5.993194 5.553711 3.716260 16 H 2.745969 5.563707 5.922962 4.806922 2.538366 17 S 3.834641 4.514474 5.636849 5.579816 4.310838 18 O 5.010903 5.554506 6.947971 6.897812 5.378088 19 O 3.862401 4.646269 5.314299 5.207135 4.311891 11 12 13 14 15 11 C 0.000000 12 H 1.080204 0.000000 13 H 1.081966 1.801074 0.000000 14 C 2.851828 3.917212 2.628998 0.000000 15 H 2.658215 3.676982 2.043280 1.087500 0.000000 16 H 3.919475 4.975409 3.637167 1.078311 1.793316 17 S 2.769129 3.435096 2.663557 2.340349 2.494169 18 O 3.346950 3.910286 2.798396 2.981873 2.633422 19 O 3.677196 4.210706 3.881926 3.188633 3.689363 16 17 18 19 16 H 0.000000 17 S 2.848344 0.000000 18 O 3.370403 1.419540 0.000000 19 O 3.479570 1.417432 2.604844 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 0.608234 -0.474229 -0.862439 2 6 0 0.733504 0.951845 -0.481010 3 6 0 1.884229 1.326638 0.347982 4 6 0 2.830560 0.427970 0.697584 5 6 0 2.737179 -0.956874 0.264210 6 6 0 1.682741 -1.382627 -0.466046 7 1 0 1.938190 2.364971 0.675397 8 1 0 3.681763 0.706300 1.318275 9 1 0 3.546182 -1.630169 0.546843 10 1 0 1.606666 -2.415485 -0.806537 11 6 0 -0.250797 1.835586 -0.737619 12 1 0 -0.253753 2.837948 -0.335000 13 1 0 -1.077714 1.651348 -1.410608 14 6 0 -0.568687 -0.927544 -1.367685 15 1 0 -1.219884 -0.306360 -1.978201 16 1 0 -0.803556 -1.974987 -1.469931 17 16 0 -1.823879 -0.118828 0.434454 18 8 0 -3.081387 0.142083 -0.170270 19 8 0 -1.440814 -0.659197 1.687600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8486225 0.7020014 0.6607550 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2684973376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998604 0.052502 -0.001695 -0.005599 Ang= 6.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169974650407E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 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 -0.000479061 -0.001723906 -0.004219097 2 6 0.002793991 0.001766414 -0.000557914 3 6 0.003375461 0.000952504 -0.000179642 4 6 -0.001736132 -0.001944969 -0.000184342 5 6 -0.000751816 0.001448150 0.001081609 6 6 0.002062808 -0.000097758 -0.000105826 7 1 0.000082790 -0.000077676 0.000757725 8 1 0.000182372 0.000193182 0.000260260 9 1 -0.000005742 -0.000194562 -0.000225392 10 1 -0.000530058 0.000030189 -0.000653134 11 6 -0.000567637 -0.003341547 0.001173487 12 1 -0.000150898 -0.001212188 0.001131746 13 1 -0.000822578 -0.001247480 0.000814923 14 6 0.007118177 0.006102993 0.014500831 15 1 -0.002957467 -0.000245439 -0.001468723 16 1 0.001458133 0.003081969 0.000582834 17 16 -0.008112599 -0.004646706 -0.012530809 18 8 -0.000884890 0.000381212 -0.000397394 19 8 -0.000074855 0.000775618 0.000218860 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500831 RMS 0.003368732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015460510 RMS 0.003268492 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.23430 0.00379 0.01198 0.01215 0.01376 Eigenvalues --- 0.01791 0.01994 0.02238 0.02467 0.02724 Eigenvalues --- 0.03015 0.03187 0.03760 0.04108 0.05542 Eigenvalues --- 0.06344 0.07907 0.08992 0.09982 0.10487 Eigenvalues --- 0.10912 0.11098 0.11209 0.11302 0.11501 Eigenvalues --- 0.13616 0.15207 0.15607 0.16524 0.19129 Eigenvalues --- 0.19869 0.24525 0.25765 0.25923 0.26154 Eigenvalues --- 0.26537 0.26745 0.27765 0.27810 0.28178 Eigenvalues --- 0.31579 0.41225 0.44304 0.48524 0.50110 Eigenvalues --- 0.51642 0.52861 0.53603 0.55542 0.67473 Eigenvalues --- 0.72100 Eigenvectors required to have negative eigenvalues: R17 D20 D11 D9 D14 1 0.36045 0.31776 -0.29915 -0.29570 -0.23900 D12 D22 A2 A27 D37 1 -0.23555 0.23469 0.22532 -0.18801 -0.16592 RFO step: Lambda0=1.487798650D-03 Lambda=-6.08343980D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.07408932 RMS(Int)= 0.00916002 Iteration 2 RMS(Cart)= 0.01232012 RMS(Int)= 0.00064206 Iteration 3 RMS(Cart)= 0.00006549 RMS(Int)= 0.00064120 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00064120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79964 0.00515 0.00000 0.00461 0.00468 2.80432 R2 2.76242 0.00145 0.00000 0.00831 0.00842 2.77083 R3 2.56746 0.00571 0.00000 -0.00804 -0.00804 2.55942 R4 2.77209 0.00179 0.00000 -0.00114 -0.00119 2.77089 R5 2.54636 0.00497 0.00000 0.02754 0.02754 2.57390 R6 2.55314 -0.00248 0.00000 -0.00472 -0.00483 2.54831 R7 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05992 R8 2.74780 -0.00036 0.00000 0.00468 0.00462 2.75242 R9 2.05908 -0.00003 0.00000 0.00032 0.00032 2.05941 R10 2.55384 -0.00162 0.00000 -0.00438 -0.00434 2.54950 R11 2.05945 -0.00005 0.00000 -0.00016 -0.00016 2.05929 R12 2.06016 -0.00004 0.00000 -0.00107 -0.00107 2.05910 R13 2.04129 0.00098 0.00000 0.00052 0.00052 2.04181 R14 2.04462 0.00059 0.00000 -0.00480 -0.00480 2.03982 R15 2.05508 0.00147 0.00000 -0.00330 -0.00330 2.05177 R16 2.03771 0.00279 0.00000 0.00181 0.00181 2.03953 R17 4.42262 0.01546 0.00000 0.26833 0.26833 4.69095 R18 2.68254 0.00072 0.00000 -0.01162 -0.01162 2.67092 R19 2.67856 -0.00009 0.00000 -0.00916 -0.00916 2.66940 A1 2.05579 -0.00245 0.00000 0.00013 -0.00042 2.05537 A2 2.08307 0.01226 0.00000 0.01402 0.01323 2.09630 A3 2.12968 -0.00945 0.00000 -0.00279 -0.00367 2.12601 A4 2.04627 -0.00117 0.00000 0.00224 0.00227 2.04854 A5 2.11825 0.00594 0.00000 -0.01493 -0.01500 2.10325 A6 2.10956 -0.00451 0.00000 0.01419 0.01418 2.12374 A7 2.12438 0.00156 0.00000 -0.00142 -0.00157 2.12282 A8 2.03974 -0.00099 0.00000 -0.00257 -0.00250 2.03724 A9 2.11904 -0.00057 0.00000 0.00400 0.00407 2.12312 A10 2.10759 -0.00006 0.00000 0.00273 0.00255 2.11014 A11 2.12312 0.00027 0.00000 0.00109 0.00115 2.12428 A12 2.05242 -0.00020 0.00000 -0.00372 -0.00366 2.04877 A13 2.10737 0.00017 0.00000 0.00241 0.00239 2.10976 A14 2.05266 -0.00032 0.00000 -0.00368 -0.00368 2.04897 A15 2.12315 0.00014 0.00000 0.00125 0.00124 2.12440 A16 2.12265 0.00192 0.00000 -0.00378 -0.00363 2.11902 A17 2.04065 -0.00123 0.00000 -0.00071 -0.00080 2.03985 A18 2.11962 -0.00069 0.00000 0.00470 0.00461 2.12422 A19 2.14076 -0.00026 0.00000 -0.00621 -0.00686 2.13391 A20 2.17130 0.00153 0.00000 0.01028 0.00963 2.18093 A21 1.96899 -0.00136 0.00000 -0.00819 -0.00884 1.96015 A22 2.13755 0.00246 0.00000 0.01762 0.01336 2.15091 A23 2.15082 -0.00355 0.00000 0.01890 0.01690 2.16772 A24 1.63378 0.00975 0.00000 -0.07200 -0.07112 1.56266 A25 1.95109 0.00041 0.00000 0.00017 -0.00146 1.94963 A26 1.48444 -0.00212 0.00000 -0.04951 -0.04850 1.43595 A27 1.86697 -0.00579 0.00000 0.00979 0.01003 1.87699 A28 1.78297 0.00088 0.00000 -0.04612 -0.04615 1.73682 A29 1.98679 -0.00147 0.00000 0.03586 0.03584 2.02263 A30 2.32691 -0.00022 0.00000 0.03063 0.03059 2.35750 D1 -0.07227 -0.00035 0.00000 0.03425 0.03426 -0.03801 D2 -3.07043 -0.00199 0.00000 0.02125 0.02130 -3.04913 D3 2.89001 0.00085 0.00000 0.10276 0.10304 2.99305 D4 -0.10815 -0.00079 0.00000 0.08976 0.09009 -0.01806 D5 0.03962 0.00117 0.00000 -0.00794 -0.00796 0.03166 D6 -3.07760 0.00076 0.00000 -0.01797 -0.01804 -3.09564 D7 -2.91758 -0.00245 0.00000 -0.08024 -0.07984 -2.99741 D8 0.24839 -0.00286 0.00000 -0.09026 -0.08991 0.15848 D9 0.57319 -0.00223 0.00000 -0.13288 -0.13338 0.43981 D10 -2.90772 -0.00471 0.00000 0.00547 0.00565 -2.90207 D11 -0.93527 -0.00596 0.00000 -0.02897 -0.02887 -0.96414 D12 -2.75559 -0.00010 0.00000 -0.06094 -0.06130 -2.81690 D13 0.04668 -0.00259 0.00000 0.07740 0.07773 0.12442 D14 2.01913 -0.00383 0.00000 0.04296 0.04321 2.06234 D15 0.05635 -0.00053 0.00000 -0.03982 -0.03977 0.01658 D16 -3.07879 -0.00101 0.00000 -0.04254 -0.04255 -3.12134 D17 3.05527 0.00201 0.00000 -0.02941 -0.02920 3.02607 D18 -0.07987 0.00153 0.00000 -0.03213 -0.03198 -0.11185 D19 2.96804 0.00203 0.00000 -0.00621 -0.00623 2.96181 D20 -0.24873 0.00042 0.00000 -0.07910 -0.07905 -0.32778 D21 -0.02495 0.00001 0.00000 -0.01859 -0.01864 -0.04359 D22 3.04147 -0.00160 0.00000 -0.09148 -0.09146 2.95000 D23 -0.00438 0.00085 0.00000 0.01754 0.01754 0.01316 D24 -3.13522 -0.00003 0.00000 0.00535 0.00532 -3.12990 D25 3.13046 0.00135 0.00000 0.02036 0.02043 -3.13229 D26 -0.00038 0.00046 0.00000 0.00816 0.00821 0.00784 D27 -0.03242 -0.00016 0.00000 0.01121 0.01120 -0.02123 D28 3.10571 -0.00056 0.00000 0.00397 0.00403 3.10974 D29 3.09884 0.00069 0.00000 0.02295 0.02293 3.12176 D30 -0.04621 0.00029 0.00000 0.01571 0.01576 -0.03045 D31 0.01324 -0.00093 0.00000 -0.01562 -0.01554 -0.00230 D32 3.12936 -0.00051 0.00000 -0.00523 -0.00506 3.12430 D33 -3.12475 -0.00052 0.00000 -0.00807 -0.00806 -3.13281 D34 -0.00863 -0.00009 0.00000 0.00233 0.00243 -0.00621 D35 2.63102 0.00161 0.00000 0.18215 0.18320 2.81422 D36 -1.04129 0.00062 0.00000 0.21645 0.21752 -0.82377 D37 0.49629 -0.00020 0.00000 0.16094 0.15966 0.65595 D38 3.10717 -0.00120 0.00000 0.19525 0.19398 -2.98204 D39 -1.44613 0.00014 0.00000 0.17505 0.17527 -1.27086 D40 1.16475 -0.00085 0.00000 0.20936 0.20958 1.37433 Item Value Threshold Converged? Maximum Force 0.015461 0.000450 NO RMS Force 0.003268 0.000300 NO Maximum Displacement 0.514403 0.001800 NO RMS Displacement 0.078279 0.001200 NO Predicted change in Energy=-3.441066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721016 0.727278 0.417568 2 6 0 0.736080 -0.753039 0.314403 3 6 0 1.957399 -1.380605 -0.199951 4 6 0 3.035256 -0.649232 -0.548928 5 6 0 3.031700 0.800784 -0.411527 6 6 0 1.941109 1.450354 0.045468 7 1 0 1.949949 -2.466943 -0.289680 8 1 0 3.939786 -1.113346 -0.941443 9 1 0 3.943776 1.332337 -0.681854 10 1 0 1.929014 2.532933 0.168600 11 6 0 -0.397154 -1.473581 0.541957 12 1 0 -0.464343 -2.528647 0.318897 13 1 0 -1.264956 -1.110653 1.071453 14 6 0 -0.429145 1.375646 0.719426 15 1 0 -1.245036 0.915750 1.268676 16 1 0 -0.573752 2.439160 0.606065 17 16 0 -1.537945 0.260790 -1.201432 18 8 0 -2.889186 0.443769 -0.829502 19 8 0 -0.824917 0.279145 -2.420712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483984 0.000000 3 C 2.520545 1.466294 0.000000 4 C 2.860874 2.458114 1.348506 0.000000 5 C 2.456025 2.865521 2.440768 1.456515 0.000000 6 C 1.466262 2.525739 2.841624 2.441050 1.349138 7 H 3.494785 2.185373 1.090062 2.132879 3.444281 8 H 3.949087 3.459870 2.133330 1.089791 2.183878 9 H 3.458469 3.953560 3.396761 2.183963 1.089729 10 H 2.186695 3.498852 3.930957 3.444531 2.133730 11 C 2.471752 1.362050 2.470423 3.694728 4.223613 12 H 3.466390 2.143319 2.729842 4.066019 4.882719 13 H 2.783818 2.169138 3.474610 4.618481 4.930930 14 C 1.354389 2.460304 3.760022 4.208435 3.686050 15 H 2.150644 2.760492 4.205438 4.906501 4.596386 16 H 2.154645 3.462783 4.652633 4.888467 4.088893 17 S 2.818097 2.914925 3.989307 4.708297 4.668746 18 O 3.830028 3.985401 5.216710 6.030952 5.946347 19 O 3.262908 3.314056 3.927828 4.389349 4.379774 6 7 8 9 10 6 C 0.000000 7 H 3.931617 0.000000 8 H 3.397243 2.493285 0.000000 9 H 2.133917 4.308559 2.459424 0.000000 10 H 1.089627 5.020878 4.309379 2.494788 0.000000 11 C 3.776687 2.680909 4.597748 5.311738 4.647861 12 H 4.657618 2.490578 4.794568 5.944764 5.600923 13 H 4.229687 3.745372 5.580421 6.014414 4.928723 14 C 2.465340 4.630752 5.295387 4.592156 2.683959 15 H 3.454498 4.907037 5.990345 5.558946 3.728276 16 H 2.759806 5.589389 5.948706 4.826163 2.542441 17 S 3.882478 4.520754 5.653439 5.609584 4.365710 18 O 5.011041 5.672819 7.005140 6.892077 5.345640 19 O 3.886473 4.447715 5.179735 5.183944 4.400936 11 12 13 14 15 11 C 0.000000 12 H 1.080478 0.000000 13 H 1.079428 1.793886 0.000000 14 C 2.854928 3.924941 2.646542 0.000000 15 H 2.637410 3.657244 2.036076 1.085752 0.000000 16 H 3.917250 4.977303 3.646303 1.079271 1.791774 17 S 2.710876 3.353352 2.668592 2.482345 2.572198 18 O 3.430358 4.004239 2.944143 3.052765 2.707091 19 O 3.468781 3.939437 3.784229 3.349541 3.767407 16 17 18 19 16 H 0.000000 17 S 2.990319 0.000000 18 O 3.376932 1.413388 0.000000 19 O 3.726947 1.412583 2.611563 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 0.614936 -0.647771 -0.757695 2 6 0 0.719955 0.827908 -0.641279 3 6 0 1.878005 1.366641 0.078933 4 6 0 2.824324 0.559873 0.600540 5 6 0 2.738662 -0.886575 0.452603 6 6 0 1.697680 -1.456571 -0.188985 7 1 0 1.934497 2.450989 0.175025 8 1 0 3.679971 0.958248 1.145343 9 1 0 3.550055 -1.482270 0.870095 10 1 0 1.627956 -2.535886 -0.321290 11 6 0 -0.302288 1.628451 -1.052776 12 1 0 -0.329528 2.686558 -0.835754 13 1 0 -1.091100 1.327710 -1.725453 14 6 0 -0.510967 -1.211538 -1.256570 15 1 0 -1.185467 -0.695553 -1.933080 16 1 0 -0.749871 -2.261120 -1.178290 17 16 0 -1.847100 -0.010242 0.456227 18 8 0 -3.124738 -0.095462 -0.142141 19 8 0 -1.355856 -0.075452 1.779034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8442425 0.6941916 0.6625974 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 335.8332131972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994108 0.108278 -0.002002 -0.004528 Ang= 12.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.861729511712E-03 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 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 -0.000698314 0.000114504 0.001386076 2 6 -0.012935980 -0.004623459 0.002521569 3 6 -0.001369160 -0.000420232 -0.000300564 4 6 0.000733266 0.000156986 -0.000202273 5 6 0.000610891 0.000141788 0.000480885 6 6 -0.001084310 -0.000910497 -0.001564390 7 1 0.000006223 -0.000062395 0.000180563 8 1 0.000153332 0.000136737 0.000228604 9 1 0.000062287 -0.000121414 -0.000175062 10 1 -0.000378544 0.000055931 -0.000323378 11 6 0.016704279 0.001362763 0.001360128 12 1 0.000449435 -0.000607007 0.000440883 13 1 -0.001104809 0.001101421 -0.001372562 14 6 0.005318484 0.003445106 0.007359998 15 1 -0.002169188 0.000013701 -0.001901039 16 1 0.002733450 0.001699833 0.001741699 17 16 -0.004433895 -0.002543841 -0.007978648 18 8 -0.003021395 0.000174404 0.000255330 19 8 0.000423947 0.000885670 -0.002137820 ------------------------------------------------------------------- Cartesian Forces: Max 0.016704279 RMS 0.003539646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014263674 RMS 0.003397380 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.22904 0.00366 0.01201 0.01216 0.01387 Eigenvalues --- 0.01786 0.02007 0.02215 0.02462 0.02723 Eigenvalues --- 0.03014 0.03188 0.03709 0.04156 0.05488 Eigenvalues --- 0.06326 0.07745 0.08993 0.09966 0.10536 Eigenvalues --- 0.10912 0.11097 0.11210 0.11290 0.11441 Eigenvalues --- 0.13578 0.15245 0.15607 0.16558 0.19152 Eigenvalues --- 0.19864 0.24403 0.25760 0.25904 0.26167 Eigenvalues --- 0.26534 0.26749 0.27737 0.27811 0.28178 Eigenvalues --- 0.31700 0.41314 0.44242 0.48517 0.50093 Eigenvalues --- 0.51664 0.52907 0.53606 0.55636 0.67420 Eigenvalues --- 0.71993 Eigenvectors required to have negative eigenvalues: R17 D9 D11 D20 D12 1 -0.41476 0.32949 0.30879 -0.30608 0.25227 D14 A2 D22 A27 A3 1 0.23157 -0.22600 -0.21906 0.18540 0.16038 RFO step: Lambda0=1.947402779D-03 Lambda=-2.54769567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06628157 RMS(Int)= 0.00351679 Iteration 2 RMS(Cart)= 0.00368218 RMS(Int)= 0.00010056 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00010027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80432 0.00413 0.00000 0.00655 0.00651 2.81083 R2 2.77083 0.00008 0.00000 -0.01173 -0.01177 2.75906 R3 2.55942 0.00214 0.00000 -0.00200 -0.00200 2.55742 R4 2.77089 0.00020 0.00000 -0.00382 -0.00382 2.76707 R5 2.57390 -0.01426 0.00000 -0.04116 -0.04116 2.53274 R6 2.54831 0.00004 0.00000 0.00878 0.00882 2.55713 R7 2.05992 0.00005 0.00000 0.00052 0.00052 2.06043 R8 2.75242 -0.00134 0.00000 -0.00898 -0.00894 2.74348 R9 2.05941 -0.00001 0.00000 -0.00008 -0.00008 2.05933 R10 2.54950 -0.00013 0.00000 0.00753 0.00753 2.55704 R11 2.05929 0.00004 0.00000 -0.00068 -0.00068 2.05861 R12 2.05910 0.00002 0.00000 -0.00001 -0.00001 2.05909 R13 2.04181 0.00047 0.00000 0.00340 0.00340 2.04521 R14 2.03982 0.00059 0.00000 0.00147 0.00147 2.04130 R15 2.05177 0.00066 0.00000 0.00460 0.00460 2.05637 R16 2.03953 0.00113 0.00000 0.00547 0.00547 2.04500 R17 4.69095 0.01144 0.00000 0.12818 0.12818 4.81913 R18 2.67092 0.00298 0.00000 0.00082 0.00082 2.67174 R19 2.66940 0.00207 0.00000 0.00159 0.00159 2.67098 A1 2.05537 -0.00244 0.00000 0.01042 0.01020 2.06557 A2 2.09630 0.01120 0.00000 -0.02681 -0.02673 2.06957 A3 2.12601 -0.00862 0.00000 0.01699 0.01711 2.14312 A4 2.04854 -0.00062 0.00000 -0.01246 -0.01265 2.03590 A5 2.10325 0.00808 0.00000 0.02189 0.02197 2.12522 A6 2.12374 -0.00725 0.00000 -0.00857 -0.00850 2.11524 A7 2.12282 0.00150 0.00000 0.00689 0.00681 2.12962 A8 2.03724 -0.00081 0.00000 0.00197 0.00201 2.03926 A9 2.12312 -0.00069 0.00000 -0.00888 -0.00883 2.11429 A10 2.11014 -0.00057 0.00000 -0.00004 -0.00007 2.11007 A11 2.12428 0.00046 0.00000 -0.00387 -0.00385 2.12042 A12 2.04877 0.00011 0.00000 0.00390 0.00392 2.05269 A13 2.10976 -0.00028 0.00000 -0.00305 -0.00312 2.10664 A14 2.04897 -0.00004 0.00000 0.00507 0.00510 2.05408 A15 2.12440 0.00032 0.00000 -0.00200 -0.00196 2.12243 A16 2.11902 0.00239 0.00000 -0.00035 -0.00051 2.11851 A17 2.03985 -0.00144 0.00000 0.00298 0.00306 2.04291 A18 2.12422 -0.00094 0.00000 -0.00261 -0.00253 2.12170 A19 2.13391 -0.00015 0.00000 -0.00004 -0.00022 2.13369 A20 2.18093 -0.00016 0.00000 0.00426 0.00409 2.18501 A21 1.96015 0.00041 0.00000 -0.00849 -0.00867 1.95148 A22 2.15091 0.00223 0.00000 0.00620 0.00592 2.15682 A23 2.16772 -0.00338 0.00000 0.00911 0.00928 2.17700 A24 1.56266 0.01050 0.00000 -0.02947 -0.02931 1.53334 A25 1.94963 0.00058 0.00000 -0.01460 -0.01449 1.93514 A26 1.43595 -0.00201 0.00000 -0.00977 -0.00959 1.42636 A27 1.87699 -0.00596 0.00000 0.03884 0.03883 1.91582 A28 1.73682 0.00086 0.00000 -0.03075 -0.03080 1.70602 A29 2.02263 -0.00019 0.00000 0.05541 0.05537 2.07800 A30 2.35750 -0.00090 0.00000 -0.01127 -0.01132 2.34618 D1 -0.03801 -0.00053 0.00000 0.04260 0.04257 0.00456 D2 -3.04913 -0.00173 0.00000 0.03609 0.03610 -3.01303 D3 2.99305 0.00033 0.00000 0.04974 0.04961 3.04266 D4 -0.01806 -0.00087 0.00000 0.04323 0.04314 0.02508 D5 0.03166 0.00082 0.00000 -0.03737 -0.03748 -0.00582 D6 -3.09564 0.00057 0.00000 -0.03923 -0.03931 -3.13495 D7 -2.99741 -0.00139 0.00000 -0.04169 -0.04188 -3.03929 D8 0.15848 -0.00164 0.00000 -0.04354 -0.04370 0.11477 D9 0.43981 -0.00190 0.00000 -0.01883 -0.01883 0.42098 D10 -2.90207 -0.00561 0.00000 -0.01565 -0.01562 -2.91768 D11 -0.96414 -0.00621 0.00000 0.01327 0.01339 -0.95075 D12 -2.81690 -0.00054 0.00000 -0.01198 -0.01208 -2.82898 D13 0.12442 -0.00424 0.00000 -0.00880 -0.00887 0.11555 D14 2.06234 -0.00485 0.00000 0.02012 0.02014 2.08248 D15 0.01658 -0.00002 0.00000 -0.02381 -0.02370 -0.00712 D16 -3.12134 -0.00061 0.00000 -0.02101 -0.02086 3.14099 D17 3.02607 0.00242 0.00000 -0.01480 -0.01484 3.01123 D18 -0.11185 0.00183 0.00000 -0.01200 -0.01200 -0.12385 D19 2.96181 0.00152 0.00000 -0.02022 -0.02026 2.94155 D20 -0.32778 0.00254 0.00000 -0.05916 -0.05917 -0.38695 D21 -0.04359 -0.00030 0.00000 -0.02686 -0.02685 -0.07044 D22 2.95000 0.00071 0.00000 -0.06580 -0.06577 2.88424 D23 0.01316 0.00044 0.00000 -0.00292 -0.00280 0.01036 D24 -3.12990 -0.00022 0.00000 -0.00585 -0.00580 -3.13569 D25 -3.13229 0.00106 0.00000 -0.00583 -0.00573 -3.13802 D26 0.00784 0.00041 0.00000 -0.00876 -0.00873 -0.00089 D27 -0.02123 -0.00021 0.00000 0.00993 0.00995 -0.01128 D28 3.10974 -0.00037 0.00000 0.01219 0.01210 3.12185 D29 3.12176 0.00041 0.00000 0.01274 0.01284 3.13460 D30 -0.03045 0.00026 0.00000 0.01500 0.01500 -0.01545 D31 -0.00230 -0.00047 0.00000 0.01136 0.01122 0.00892 D32 3.12430 -0.00021 0.00000 0.01335 0.01317 3.13747 D33 -3.13281 -0.00030 0.00000 0.00896 0.00893 -3.12388 D34 -0.00621 -0.00004 0.00000 0.01095 0.01089 0.00468 D35 2.81422 0.00042 0.00000 0.15100 0.15120 2.96542 D36 -0.82377 -0.00017 0.00000 0.16047 0.16069 -0.66308 D37 0.65595 -0.00027 0.00000 0.13877 0.13858 0.79453 D38 -2.98204 -0.00087 0.00000 0.14824 0.14807 -2.83397 D39 -1.27086 -0.00047 0.00000 0.15794 0.15790 -1.11296 D40 1.37433 -0.00107 0.00000 0.16741 0.16740 1.54173 Item Value Threshold Converged? Maximum Force 0.014264 0.000450 NO RMS Force 0.003397 0.000300 NO Maximum Displacement 0.461013 0.001800 NO RMS Displacement 0.066442 0.001200 NO Predicted change in Energy=-5.302191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731058 0.749051 0.423574 2 6 0 0.716101 -0.733014 0.298289 3 6 0 1.939920 -1.362173 -0.202230 4 6 0 3.030865 -0.638120 -0.543793 5 6 0 3.036415 0.807870 -0.414310 6 6 0 1.944074 1.465067 0.039378 7 1 0 1.932601 -2.448550 -0.294762 8 1 0 3.935437 -1.114927 -0.920564 9 1 0 3.948906 1.336994 -0.686554 10 1 0 1.934089 2.549446 0.145663 11 6 0 -0.402089 -1.446202 0.491509 12 1 0 -0.471444 -2.493900 0.229133 13 1 0 -1.260291 -1.116866 1.058849 14 6 0 -0.414287 1.380990 0.770472 15 1 0 -1.223397 0.902460 1.318651 16 1 0 -0.575001 2.448828 0.699932 17 16 0 -1.543379 0.207341 -1.191946 18 8 0 -2.878042 0.552420 -0.878109 19 8 0 -0.822883 0.035187 -2.395697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487427 0.000000 3 C 2.512021 1.464272 0.000000 4 C 2.854672 2.465003 1.353174 0.000000 5 C 2.453606 2.875062 2.440568 1.451787 0.000000 6 C 1.460032 2.531109 2.837548 2.438154 1.353125 7 H 3.490612 2.185096 1.090335 2.132102 3.440490 8 H 3.943244 3.463465 2.135234 1.089749 2.182129 9 H 3.454360 3.963064 3.399426 2.182717 1.089371 10 H 2.183103 3.504473 3.927064 3.440762 2.135832 11 C 2.471391 1.340269 2.444042 3.675598 4.210067 12 H 3.464181 2.125033 2.698435 4.038255 4.860122 13 H 2.801909 2.152190 3.448456 4.605614 4.933203 14 C 1.353329 2.443306 3.743445 4.203946 3.693172 15 H 2.155131 2.734514 4.177106 4.892936 4.599793 16 H 2.161343 3.457221 4.654294 4.906971 4.120267 17 S 2.841905 2.865365 3.946680 4.696660 4.684001 18 O 3.841699 3.994260 5.228311 6.036914 5.938112 19 O 3.297367 3.196274 3.794337 4.328310 4.406486 6 7 8 9 10 6 C 0.000000 7 H 3.927872 0.000000 8 H 3.397556 2.486269 0.000000 9 H 2.136054 4.306894 2.463100 0.000000 10 H 1.089621 5.017364 4.309277 2.494416 0.000000 11 C 3.766217 2.659643 4.573602 5.297657 4.641394 12 H 4.641568 2.460885 4.758568 5.920619 5.588282 13 H 4.239535 3.714863 5.560007 6.016942 4.947709 14 C 2.470513 4.616057 5.292382 4.600251 2.696395 15 H 3.462072 4.877776 5.974739 5.564385 3.749424 16 H 2.783857 5.591225 5.972471 4.860478 2.571551 17 S 3.906452 4.465550 5.642648 5.629985 4.400845 18 O 4.992746 5.699860 7.014653 6.874552 5.309692 19 O 3.953505 4.263282 5.112768 5.233149 4.514522 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 1.080207 1.790790 0.000000 14 C 2.840947 3.912938 2.652955 0.000000 15 H 2.622008 3.645236 2.036305 1.088186 0.000000 16 H 3.904433 4.966179 3.648646 1.082166 1.787311 17 S 2.621215 3.234999 2.626736 2.550173 2.624629 18 O 3.464200 4.037049 3.025795 3.078057 2.772388 19 O 3.272238 3.661902 3.667757 3.464500 3.835226 16 17 18 19 16 H 0.000000 17 S 3.088887 0.000000 18 O 3.374993 1.413824 0.000000 19 O 3.933196 1.413424 2.606584 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 0.634505 -0.805846 -0.621740 2 6 0 0.686076 0.673319 -0.769556 3 6 0 1.840594 1.352581 -0.178131 4 6 0 2.811613 0.676797 0.478772 5 6 0 2.753652 -0.767482 0.614352 6 6 0 1.718694 -1.468972 0.096935 7 1 0 1.881862 2.436865 -0.285153 8 1 0 3.664487 1.191702 0.920396 9 1 0 3.572682 -1.260133 1.137052 10 1 0 1.662897 -2.553415 0.187181 11 6 0 -0.337907 1.366943 -1.285951 12 1 0 -0.389164 2.446705 -1.232941 13 1 0 -1.103646 0.959920 -1.930019 14 6 0 -0.469455 -1.461128 -1.049965 15 1 0 -1.142338 -1.072583 -1.811812 16 1 0 -0.702915 -2.492223 -0.818831 17 16 0 -1.847873 0.088777 0.433660 18 8 0 -3.126677 -0.273635 -0.048231 19 8 0 -1.336389 0.464320 1.696640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8553415 0.6997802 0.6622086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2343319310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994514 0.104480 -0.000705 -0.004978 Ang= 12.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.818258285449E-04 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0000 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 -0.008095234 -0.002744611 0.003477089 2 6 0.012789715 0.009382599 -0.001688313 3 6 0.006210709 0.000566578 -0.004303127 4 6 -0.003238204 -0.004952926 0.001404987 5 6 -0.002963238 0.004464045 0.001921176 6 6 0.004104136 -0.000954651 -0.003585471 7 1 -0.000067449 -0.000099762 0.000257897 8 1 0.000083040 0.000171873 0.000121511 9 1 0.000095835 -0.000095350 -0.000296952 10 1 -0.000286170 0.000016921 0.000103888 11 6 -0.005977243 -0.013100970 0.008404179 12 1 -0.000014979 -0.001263205 0.000598760 13 1 -0.002489588 0.001423900 -0.001618455 14 6 0.004439379 0.006411396 0.007896737 15 1 -0.001012408 0.000156167 -0.003694427 16 1 0.003341073 0.000011372 0.000781751 17 16 -0.004779461 -0.000056299 -0.007889106 18 8 -0.002529769 -0.000169785 0.000522705 19 8 0.000389855 0.000832710 -0.002414829 ------------------------------------------------------------------- Cartesian Forces: Max 0.013100970 RMS 0.004263802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017166336 RMS 0.004251392 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.21435 -0.00023 0.01200 0.01218 0.01386 Eigenvalues --- 0.01810 0.02007 0.02212 0.02478 0.02725 Eigenvalues --- 0.03015 0.03189 0.03700 0.04150 0.05477 Eigenvalues --- 0.06328 0.07695 0.09035 0.09916 0.10631 Eigenvalues --- 0.10912 0.11109 0.11214 0.11285 0.11452 Eigenvalues --- 0.13648 0.15256 0.15612 0.16583 0.19158 Eigenvalues --- 0.19854 0.24378 0.25760 0.25913 0.26185 Eigenvalues --- 0.26534 0.26814 0.27790 0.27829 0.28178 Eigenvalues --- 0.31713 0.41402 0.44396 0.48496 0.50080 Eigenvalues --- 0.51636 0.52911 0.53616 0.55778 0.67516 Eigenvalues --- 0.72426 Eigenvectors required to have negative eigenvalues: R17 D9 D11 D20 D12 1 -0.49206 0.35482 0.30743 -0.28344 0.27112 D14 A2 D22 D10 A27 1 0.22373 -0.21029 -0.19034 0.16802 0.16559 RFO step: Lambda0=2.799126986D-03 Lambda=-3.10606264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08531817 RMS(Int)= 0.01965211 Iteration 2 RMS(Cart)= 0.02616899 RMS(Int)= 0.00090034 Iteration 3 RMS(Cart)= 0.00090306 RMS(Int)= 0.00030118 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00030118 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81083 0.00611 0.00000 -0.00403 -0.00411 2.80672 R2 2.75906 0.00270 0.00000 -0.00255 -0.00258 2.75648 R3 2.55742 0.00225 0.00000 0.01300 0.01300 2.57042 R4 2.76707 0.00419 0.00000 -0.00112 -0.00115 2.76592 R5 2.53274 0.01503 0.00000 -0.00441 -0.00441 2.52833 R6 2.55713 -0.00515 0.00000 0.00342 0.00345 2.56058 R7 2.06043 0.00008 0.00000 -0.00021 -0.00021 2.06023 R8 2.74348 0.00140 0.00000 -0.00353 -0.00345 2.74002 R9 2.05933 -0.00005 0.00000 -0.00023 -0.00023 2.05910 R10 2.55704 -0.00389 0.00000 0.00394 0.00399 2.56102 R11 2.05861 0.00011 0.00000 0.00017 0.00017 2.05878 R12 2.05909 0.00003 0.00000 0.00058 0.00058 2.05967 R13 2.04521 0.00108 0.00000 -0.00074 -0.00074 2.04446 R14 2.04130 0.00156 0.00000 0.00211 0.00211 2.04341 R15 2.05637 -0.00118 0.00000 -0.00183 -0.00183 2.05454 R16 2.04500 -0.00054 0.00000 -0.00058 -0.00058 2.04442 R17 4.81913 0.01031 0.00000 -0.23349 -0.23349 4.58564 R18 2.67174 0.00246 0.00000 0.00403 0.00403 2.67577 R19 2.67098 0.00215 0.00000 0.00178 0.00178 2.67277 A1 2.06557 -0.00442 0.00000 -0.00385 -0.00445 2.06113 A2 2.06957 0.01717 0.00000 0.01076 0.01059 2.08016 A3 2.14312 -0.01255 0.00000 -0.01096 -0.01104 2.13208 A4 2.03590 -0.00019 0.00000 0.00382 0.00347 2.03937 A5 2.12522 0.00595 0.00000 0.00248 0.00265 2.12787 A6 2.11524 -0.00552 0.00000 -0.00668 -0.00652 2.10872 A7 2.12962 0.00109 0.00000 -0.00035 -0.00058 2.12904 A8 2.03926 -0.00071 0.00000 0.00137 0.00149 2.04074 A9 2.11429 -0.00038 0.00000 -0.00103 -0.00092 2.11337 A10 2.11007 -0.00012 0.00000 -0.00199 -0.00212 2.10795 A11 2.12042 0.00024 0.00000 -0.00010 -0.00005 2.12038 A12 2.05269 -0.00013 0.00000 0.00212 0.00217 2.05486 A13 2.10664 0.00069 0.00000 -0.00097 -0.00107 2.10557 A14 2.05408 -0.00055 0.00000 0.00189 0.00194 2.05602 A15 2.12243 -0.00014 0.00000 -0.00092 -0.00087 2.12157 A16 2.11851 0.00295 0.00000 0.00348 0.00326 2.12177 A17 2.04291 -0.00178 0.00000 0.00011 0.00019 2.04311 A18 2.12170 -0.00117 0.00000 -0.00369 -0.00360 2.11809 A19 2.13369 0.00024 0.00000 0.00662 0.00633 2.14002 A20 2.18501 0.00023 0.00000 -0.00041 -0.00071 2.18430 A21 1.95148 -0.00023 0.00000 0.00056 0.00026 1.95174 A22 2.15682 0.00212 0.00000 0.00412 0.00244 2.15926 A23 2.17700 -0.00387 0.00000 -0.03088 -0.03077 2.14623 A24 1.53334 0.01378 0.00000 0.05404 0.05436 1.58770 A25 1.93514 0.00119 0.00000 0.01886 0.01918 1.95433 A26 1.42636 -0.00220 0.00000 0.03311 0.03322 1.45958 A27 1.91582 -0.00955 0.00000 -0.04527 -0.04503 1.87078 A28 1.70602 0.00061 0.00000 0.06199 0.06184 1.76786 A29 2.07800 0.00019 0.00000 -0.08660 -0.08675 1.99125 A30 2.34618 -0.00078 0.00000 -0.00141 -0.00161 2.34457 D1 0.00456 -0.00141 0.00000 -0.06239 -0.06236 -0.05780 D2 -3.01303 -0.00314 0.00000 -0.05850 -0.05840 -3.07143 D3 3.04266 -0.00012 0.00000 -0.10552 -0.10574 2.93693 D4 0.02508 -0.00185 0.00000 -0.10162 -0.10178 -0.07670 D5 -0.00582 0.00163 0.00000 0.04824 0.04825 0.04243 D6 -3.13495 0.00129 0.00000 0.05768 0.05774 -3.07721 D7 -3.03929 -0.00161 0.00000 0.09191 0.09162 -2.94767 D8 0.11477 -0.00195 0.00000 0.10135 0.10110 0.21588 D9 0.42098 -0.00300 0.00000 0.10209 0.10217 0.52314 D10 -2.91768 -0.00672 0.00000 0.04982 0.04996 -2.86772 D11 -0.95075 -0.00940 0.00000 0.02565 0.02558 -0.92517 D12 -2.82898 -0.00102 0.00000 0.05746 0.05744 -2.77154 D13 0.11555 -0.00475 0.00000 0.00519 0.00523 0.12078 D14 2.08248 -0.00743 0.00000 -0.01898 -0.01915 2.06333 D15 -0.00712 0.00037 0.00000 0.03850 0.03852 0.03140 D16 3.14099 -0.00047 0.00000 0.04053 0.04059 -3.10161 D17 3.01123 0.00297 0.00000 0.03532 0.03530 3.04653 D18 -0.12385 0.00212 0.00000 0.03735 0.03737 -0.08649 D19 2.94155 0.00185 0.00000 0.03386 0.03380 2.97535 D20 -0.38695 0.00355 0.00000 0.08219 0.08217 -0.30478 D21 -0.07044 -0.00039 0.00000 0.03715 0.03718 -0.03327 D22 2.88424 0.00131 0.00000 0.08549 0.08555 2.96978 D23 0.01036 0.00049 0.00000 0.00273 0.00283 0.01319 D24 -3.13569 -0.00026 0.00000 0.01166 0.01171 -3.12398 D25 -3.13802 0.00137 0.00000 0.00062 0.00068 -3.13734 D26 -0.00089 0.00062 0.00000 0.00955 0.00956 0.00868 D27 -0.01128 -0.00031 0.00000 -0.02039 -0.02036 -0.03164 D28 3.12185 -0.00053 0.00000 -0.02001 -0.02007 3.10178 D29 3.13460 0.00041 0.00000 -0.02898 -0.02891 3.10569 D30 -0.01545 0.00020 0.00000 -0.02860 -0.02862 -0.04407 D31 0.00892 -0.00077 0.00000 -0.00640 -0.00651 0.00240 D32 3.13747 -0.00042 0.00000 -0.01624 -0.01637 3.12110 D33 -3.12388 -0.00054 0.00000 -0.00681 -0.00683 -3.13071 D34 0.00468 -0.00019 0.00000 -0.01665 -0.01669 -0.01201 D35 2.96542 -0.00065 0.00000 -0.24667 -0.24585 2.71957 D36 -0.66308 -0.00087 0.00000 -0.27568 -0.27477 -0.93785 D37 0.79453 -0.00035 0.00000 -0.23517 -0.23620 0.55833 D38 -2.83397 -0.00057 0.00000 -0.26417 -0.26512 -3.09909 D39 -1.11296 -0.00116 0.00000 -0.26741 -0.26733 -1.38028 D40 1.54173 -0.00138 0.00000 -0.29642 -0.29625 1.24548 Item Value Threshold Converged? Maximum Force 0.017166 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.667798 0.001800 NO RMS Displacement 0.104200 0.001200 NO Predicted change in Energy=-9.603958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725098 0.733689 0.423910 2 6 0 0.722546 -0.748017 0.321343 3 6 0 1.934209 -1.376085 -0.207529 4 6 0 3.025315 -0.651495 -0.554631 5 6 0 3.039280 0.789915 -0.398035 6 6 0 1.946913 1.444994 0.064851 7 1 0 1.919646 -2.460454 -0.319449 8 1 0 3.917309 -1.125889 -0.962781 9 1 0 3.955101 1.320286 -0.656690 10 1 0 1.950818 2.525870 0.204980 11 6 0 -0.378472 -1.471365 0.555018 12 1 0 -0.437060 -2.530104 0.340284 13 1 0 -1.255254 -1.118587 1.080435 14 6 0 -0.443117 1.383082 0.676366 15 1 0 -1.259996 0.954086 1.251442 16 1 0 -0.570674 2.446398 0.523034 17 16 0 -1.519310 0.256147 -1.183818 18 8 0 -2.879999 0.320859 -0.797454 19 8 0 -0.833701 0.388571 -2.413792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485254 0.000000 3 C 2.512332 1.463661 0.000000 4 C 2.857845 2.465642 1.354999 0.000000 5 C 2.456460 2.872280 2.439063 1.449958 0.000000 6 C 1.458667 2.524710 2.834227 2.437617 1.355234 7 H 3.490283 2.185430 1.090226 2.133107 3.438699 8 H 3.946030 3.463852 2.136747 1.089628 2.181783 9 H 3.456113 3.960283 3.399436 2.182393 1.089461 10 H 2.182254 3.498646 3.923735 3.439070 2.135865 11 C 2.469275 1.337937 2.437017 3.672774 4.207460 12 H 3.465538 2.126236 2.693469 4.039565 4.863392 13 H 2.789936 2.150636 3.449323 4.605962 4.926588 14 C 1.360209 2.454871 3.747793 4.205339 3.692326 15 H 2.161939 2.773574 4.214409 4.919724 4.607765 16 H 2.149935 3.452156 4.628125 4.867179 4.077262 17 S 2.801821 2.880933 3.942603 4.676891 4.656512 18 O 3.828692 3.920782 5.138505 5.989755 5.951253 19 O 3.255997 3.345848 3.955115 4.407972 4.384556 6 7 8 9 10 6 C 0.000000 7 H 3.924405 0.000000 8 H 3.398224 2.487086 0.000000 9 H 2.137521 4.307065 2.465541 0.000000 10 H 1.089928 5.013923 4.308839 2.492601 0.000000 11 C 3.762024 2.650346 4.569114 5.295414 4.639612 12 H 4.643339 2.448297 4.757134 5.925415 5.593134 13 H 4.225781 3.720251 5.561491 6.009451 4.932279 14 C 2.467797 4.620288 5.291034 4.596227 2.694270 15 H 3.454454 4.923099 6.002797 5.565277 3.724905 16 H 2.747905 5.566746 5.925442 4.810667 2.542714 17 S 3.871335 4.466931 5.613885 5.601735 4.372893 18 O 5.030539 5.567834 6.951532 6.909216 5.404048 19 O 3.871888 4.481533 5.193372 5.185376 4.379447 11 12 13 14 15 11 C 0.000000 12 H 1.081884 0.000000 13 H 1.081324 1.791549 0.000000 14 C 2.857756 3.927596 2.661049 0.000000 15 H 2.672995 3.694187 2.079720 1.087218 0.000000 16 H 3.922605 4.981649 3.672664 1.081861 1.797982 17 S 2.703583 3.355197 2.662041 2.426614 2.546537 18 O 3.361381 3.923059 2.870238 3.039549 2.687631 19 O 3.532765 4.032484 3.828688 3.269661 3.733025 16 17 18 19 16 H 0.000000 17 S 2.934357 0.000000 18 O 3.405083 1.415958 0.000000 19 O 3.595662 1.414367 2.608538 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 0.619761 -0.605646 -0.795658 2 6 0 0.696579 0.864248 -0.596936 3 6 0 1.840313 1.369530 0.163896 4 6 0 2.807878 0.546995 0.636418 5 6 0 2.754003 -0.880692 0.389061 6 6 0 1.714744 -1.425449 -0.289054 7 1 0 1.877843 2.444202 0.343523 8 1 0 3.647483 0.929921 1.215832 9 1 0 3.576701 -1.491830 0.758659 10 1 0 1.671705 -2.494303 -0.497962 11 6 0 -0.299900 1.680111 -0.959526 12 1 0 -0.324641 2.726978 -0.687623 13 1 0 -1.096885 1.423520 -1.643805 14 6 0 -0.529134 -1.150496 -1.278720 15 1 0 -1.207885 -0.630503 -1.950246 16 1 0 -0.749707 -2.207958 -1.219184 17 16 0 -1.827181 -0.048760 0.450358 18 8 0 -3.104748 0.010331 -0.157315 19 8 0 -1.368400 -0.299265 1.764589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8546463 0.7008885 0.6666765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4214595893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990526 -0.137293 0.000187 0.002897 Ang= -15.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.531076476591E-03 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0000 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 -0.008850155 -0.001381864 0.000581833 2 6 0.012631040 0.010402275 -0.000797867 3 6 0.008879315 0.001587329 -0.004011606 4 6 -0.005043167 -0.006397154 0.000948154 5 6 -0.004305096 0.005713775 0.002767821 6 6 0.006427251 -0.001257359 -0.003218218 7 1 0.000022323 -0.000089427 0.000498983 8 1 0.000198241 0.000112942 0.000445964 9 1 0.000061853 -0.000115399 -0.000162014 10 1 -0.000516959 0.000052773 -0.000618726 11 6 -0.009629388 -0.011648911 0.006632012 12 1 -0.000218912 -0.001149306 0.000271427 13 1 -0.001681193 0.000499907 -0.000644198 14 6 0.009165689 0.004794548 0.008400149 15 1 -0.001198904 -0.000344930 -0.002863264 16 1 0.001928303 0.001072309 0.002351981 17 16 -0.006030759 -0.002755793 -0.008951307 18 8 -0.002134871 0.000113699 -0.000003547 19 8 0.000295390 0.000790586 -0.001627579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012631040 RMS 0.004652941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017230075 RMS 0.003781059 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19763 0.00388 0.01193 0.01224 0.01382 Eigenvalues --- 0.01806 0.02028 0.02227 0.02451 0.02724 Eigenvalues --- 0.03011 0.03156 0.03769 0.04083 0.05242 Eigenvalues --- 0.06331 0.07854 0.09104 0.09920 0.10626 Eigenvalues --- 0.10912 0.11116 0.11214 0.11301 0.11518 Eigenvalues --- 0.13349 0.15218 0.15621 0.16577 0.19141 Eigenvalues --- 0.19857 0.24482 0.25768 0.25947 0.26239 Eigenvalues --- 0.26537 0.27029 0.27780 0.27868 0.28179 Eigenvalues --- 0.32551 0.41530 0.44532 0.48577 0.50146 Eigenvalues --- 0.51635 0.52895 0.53623 0.56488 0.67658 Eigenvalues --- 0.72802 Eigenvectors required to have negative eigenvalues: R17 D9 D20 D11 D12 1 -0.42457 0.33580 -0.31811 0.30997 0.27452 D14 D22 A2 D10 A27 1 0.24869 -0.22740 -0.20268 0.18032 0.16620 RFO step: Lambda0=1.881932465D-03 Lambda=-2.59950342D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04933369 RMS(Int)= 0.00159443 Iteration 2 RMS(Cart)= 0.00176296 RMS(Int)= 0.00008938 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00008936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80672 0.00410 0.00000 -0.02208 -0.02205 2.78467 R2 2.75648 0.00303 0.00000 0.00851 0.00852 2.76500 R3 2.57042 -0.00049 0.00000 -0.00178 -0.00178 2.56864 R4 2.76592 0.00481 0.00000 0.00402 0.00404 2.76996 R5 2.52833 0.01723 0.00000 0.05422 0.05422 2.58255 R6 2.56058 -0.00670 0.00000 -0.01335 -0.01335 2.54723 R7 2.06023 0.00004 0.00000 -0.00058 -0.00058 2.05965 R8 2.74002 0.00235 0.00000 0.01017 0.01014 2.75017 R9 2.05910 -0.00005 0.00000 0.00029 0.00029 2.05939 R10 2.56102 -0.00554 0.00000 -0.01262 -0.01264 2.54838 R11 2.05878 0.00003 0.00000 0.00022 0.00022 2.05901 R12 2.05967 -0.00003 0.00000 -0.00016 -0.00016 2.05950 R13 2.04446 0.00108 0.00000 -0.00377 -0.00377 2.04070 R14 2.04341 0.00121 0.00000 -0.00266 -0.00266 2.04074 R15 2.05454 -0.00048 0.00000 -0.00117 -0.00117 2.05338 R16 2.04442 0.00049 0.00000 0.00225 0.00225 2.04667 R17 4.58564 0.01246 0.00000 0.05794 0.05794 4.64357 R18 2.67577 0.00206 0.00000 0.00059 0.00059 2.67636 R19 2.67277 0.00163 0.00000 0.00296 0.00296 2.67573 A1 2.06113 -0.00325 0.00000 -0.00327 -0.00333 2.05779 A2 2.08016 0.01331 0.00000 0.00408 0.00394 2.08410 A3 2.13208 -0.00978 0.00000 0.00288 0.00274 2.13482 A4 2.03937 -0.00069 0.00000 0.01191 0.01189 2.05126 A5 2.12787 0.00412 0.00000 -0.02465 -0.02474 2.10313 A6 2.10872 -0.00325 0.00000 0.01005 0.00990 2.11862 A7 2.12904 0.00089 0.00000 -0.00861 -0.00858 2.12047 A8 2.04074 -0.00061 0.00000 -0.00166 -0.00170 2.03904 A9 2.11337 -0.00027 0.00000 0.01034 0.01031 2.12367 A10 2.10795 0.00014 0.00000 0.00111 0.00111 2.10906 A11 2.12038 0.00009 0.00000 0.00423 0.00423 2.12460 A12 2.05486 -0.00023 0.00000 -0.00534 -0.00534 2.04951 A13 2.10557 0.00078 0.00000 0.00234 0.00232 2.10789 A14 2.05602 -0.00056 0.00000 -0.00569 -0.00568 2.05034 A15 2.12157 -0.00022 0.00000 0.00336 0.00337 2.12494 A16 2.12177 0.00210 0.00000 -0.00288 -0.00287 2.11891 A17 2.04311 -0.00132 0.00000 -0.00262 -0.00262 2.04048 A18 2.11809 -0.00077 0.00000 0.00551 0.00550 2.12359 A19 2.14002 0.00021 0.00000 -0.00848 -0.00877 2.13125 A20 2.18430 0.00032 0.00000 -0.00972 -0.01000 2.17430 A21 1.95174 -0.00044 0.00000 0.01342 0.01313 1.96488 A22 2.15926 0.00151 0.00000 0.00801 0.00801 2.16727 A23 2.14623 -0.00287 0.00000 0.00182 0.00180 2.14803 A24 1.58770 0.01161 0.00000 -0.01199 -0.01196 1.57574 A25 1.95433 0.00060 0.00000 -0.01538 -0.01564 1.93869 A26 1.45958 -0.00278 0.00000 0.01996 0.01993 1.47951 A27 1.87078 -0.00639 0.00000 0.01937 0.01937 1.89015 A28 1.76786 0.00076 0.00000 -0.01150 -0.01159 1.75627 A29 1.99125 -0.00031 0.00000 0.04215 0.04207 2.03332 A30 2.34457 -0.00075 0.00000 -0.01877 -0.01888 2.32569 D1 -0.05780 -0.00071 0.00000 0.01095 0.01098 -0.04682 D2 -3.07143 -0.00208 0.00000 0.03382 0.03368 -3.03775 D3 2.93693 0.00048 0.00000 0.03863 0.03865 2.97558 D4 -0.07670 -0.00089 0.00000 0.06151 0.06136 -0.01534 D5 0.04243 0.00110 0.00000 -0.00892 -0.00895 0.03348 D6 -3.07721 0.00076 0.00000 -0.00968 -0.00968 -3.08689 D7 -2.94767 -0.00220 0.00000 -0.03756 -0.03757 -2.98524 D8 0.21588 -0.00255 0.00000 -0.03832 -0.03830 0.17758 D9 0.52314 -0.00230 0.00000 0.01988 0.01981 0.54295 D10 -2.86772 -0.00621 0.00000 -0.01135 -0.01139 -2.87911 D11 -0.92517 -0.00663 0.00000 0.00440 0.00437 -0.92081 D12 -2.77154 -0.00038 0.00000 0.04821 0.04824 -2.72331 D13 0.12078 -0.00429 0.00000 0.01698 0.01704 0.13782 D14 2.06333 -0.00471 0.00000 0.03273 0.03279 2.09612 D15 0.03140 0.00006 0.00000 -0.00485 -0.00481 0.02659 D16 -3.10161 -0.00062 0.00000 -0.01505 -0.01495 -3.11656 D17 3.04653 0.00198 0.00000 -0.03017 -0.03043 3.01610 D18 -0.08649 0.00131 0.00000 -0.04037 -0.04057 -0.12706 D19 2.97535 0.00115 0.00000 -0.03538 -0.03530 2.94005 D20 -0.30478 0.00199 0.00000 -0.08069 -0.08058 -0.38536 D21 -0.03327 -0.00049 0.00000 -0.01160 -0.01171 -0.04498 D22 2.96978 0.00035 0.00000 -0.05691 -0.05699 2.91280 D23 0.01319 0.00045 0.00000 -0.00392 -0.00400 0.00919 D24 -3.12398 -0.00035 0.00000 -0.00324 -0.00327 -3.12725 D25 -3.13734 0.00115 0.00000 0.00664 0.00657 -3.13077 D26 0.00868 0.00036 0.00000 0.00732 0.00730 0.01598 D27 -0.03164 -0.00019 0.00000 0.00691 0.00693 -0.02472 D28 3.10178 -0.00049 0.00000 0.00867 0.00870 3.11048 D29 3.10569 0.00059 0.00000 0.00628 0.00625 3.11194 D30 -0.04407 0.00028 0.00000 0.00804 0.00802 -0.03605 D31 0.00240 -0.00069 0.00000 -0.00022 -0.00017 0.00223 D32 3.12110 -0.00034 0.00000 0.00046 0.00049 3.12159 D33 -3.13071 -0.00038 0.00000 -0.00200 -0.00198 -3.13269 D34 -0.01201 -0.00002 0.00000 -0.00132 -0.00132 -0.01333 D35 2.71957 0.00021 0.00000 0.08958 0.08955 2.80912 D36 -0.93785 -0.00041 0.00000 0.09500 0.09502 -0.84284 D37 0.55833 -0.00003 0.00000 0.08111 0.08121 0.63954 D38 -3.09909 -0.00066 0.00000 0.08654 0.08668 -3.01241 D39 -1.38028 0.00014 0.00000 0.09147 0.09133 -1.28895 D40 1.24548 -0.00048 0.00000 0.09689 0.09680 1.34229 Item Value Threshold Converged? Maximum Force 0.017230 0.000450 NO RMS Force 0.003781 0.000300 NO Maximum Displacement 0.315593 0.001800 NO RMS Displacement 0.049541 0.001200 NO Predicted change in Energy=-4.546232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730884 0.734233 0.413248 2 6 0 0.736703 -0.735291 0.304089 3 6 0 1.952758 -1.371599 -0.210585 4 6 0 3.039611 -0.647217 -0.543671 5 6 0 3.046715 0.800163 -0.391968 6 6 0 1.955622 1.452034 0.058759 7 1 0 1.936030 -2.456915 -0.309249 8 1 0 3.941020 -1.114955 -0.939032 9 1 0 3.964290 1.328148 -0.649790 10 1 0 1.950774 2.533268 0.195386 11 6 0 -0.410680 -1.450242 0.504158 12 1 0 -0.484573 -2.498514 0.255500 13 1 0 -1.264843 -1.095054 1.061350 14 6 0 -0.432056 1.377809 0.697825 15 1 0 -1.229370 0.957765 1.304911 16 1 0 -0.565936 2.444004 0.562513 17 16 0 -1.542973 0.218560 -1.162336 18 8 0 -2.901802 0.384137 -0.799032 19 8 0 -0.863520 0.221566 -2.404593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473584 0.000000 3 C 2.513300 1.465799 0.000000 4 C 2.855577 2.455573 1.347934 0.000000 5 C 2.452711 2.859767 2.438482 1.455326 0.000000 6 C 1.463176 2.516017 2.836452 2.438199 1.348546 7 H 3.486805 2.185992 1.089919 2.132568 3.442240 8 H 3.943746 3.457911 2.133000 1.089784 2.183286 9 H 3.455097 3.947782 3.395261 2.183658 1.089580 10 H 2.184519 3.488447 3.925915 3.441985 2.133009 11 C 2.466448 1.366628 2.470401 3.694225 4.221486 12 H 3.457293 2.145421 2.725391 4.060276 4.875498 13 H 2.783748 2.170036 3.470914 4.615730 4.928844 14 C 1.359266 2.446675 3.751239 4.206485 3.690958 15 H 2.165092 2.780921 4.224761 4.921119 4.603166 16 H 2.151125 3.445514 4.636845 4.876398 4.082216 17 S 2.814038 2.873526 3.956586 4.704507 4.690092 18 O 3.845594 3.963421 5.195732 6.035668 5.976925 19 O 3.277985 3.288350 3.909383 4.410470 4.435694 6 7 8 9 10 6 C 0.000000 7 H 3.926283 0.000000 8 H 3.395119 2.493485 0.000000 9 H 2.133574 4.307726 2.460276 0.000000 10 H 1.089843 5.015656 4.307844 2.494170 0.000000 11 C 3.771071 2.679938 4.597011 5.309558 4.641138 12 H 4.647590 2.485959 4.788217 5.937615 5.590471 13 H 4.226611 3.738822 5.577000 6.011965 4.924917 14 C 2.472837 4.618132 5.293106 4.598520 2.695443 15 H 3.455628 4.928013 6.005363 5.561667 3.718409 16 H 2.756088 5.571249 5.935780 4.820555 2.544912 17 S 3.905471 4.470949 5.648213 5.641262 4.405400 18 O 5.046858 5.631703 7.006504 6.932290 5.399549 19 O 3.940777 4.404794 5.197862 5.254675 4.474831 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.079915 1.796640 0.000000 14 C 2.834756 3.901832 2.634527 0.000000 15 H 2.666451 3.688069 2.067522 1.086600 0.000000 16 H 3.897777 4.952713 3.641736 1.083054 1.788912 17 S 2.616140 3.242370 2.597636 2.457274 2.594625 18 O 3.356924 3.907008 2.885941 3.054114 2.748209 19 O 3.385386 3.823420 3.729250 3.338871 3.799508 16 17 18 19 16 H 0.000000 17 S 2.980320 0.000000 18 O 3.398990 1.416270 0.000000 19 O 3.719074 1.415934 2.599779 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 0.632873 -0.713377 -0.693448 2 6 0 0.700665 0.758638 -0.688210 3 6 0 1.847689 1.381644 -0.021302 4 6 0 2.823337 0.640552 0.540676 5 6 0 2.776515 -0.813279 0.494243 6 6 0 1.741117 -1.452030 -0.087585 7 1 0 1.874069 2.471095 -0.003246 8 1 0 3.671070 1.099530 1.048923 9 1 0 3.608630 -1.357533 0.939839 10 1 0 1.699994 -2.539481 -0.146895 11 6 0 -0.357105 1.503291 -1.128986 12 1 0 -0.413848 2.569986 -0.970536 13 1 0 -1.125407 1.141766 -1.796239 14 6 0 -0.500306 -1.327842 -1.124659 15 1 0 -1.162108 -0.923492 -1.885722 16 1 0 -0.712652 -2.373608 -0.939486 17 16 0 -1.838745 0.019088 0.435007 18 8 0 -3.125734 -0.117203 -0.140235 19 8 0 -1.375333 0.084797 1.771346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837596 0.6950087 0.6608309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2814029322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997208 0.074589 -0.000128 -0.003627 Ang= 8.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128818149119E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0000 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 -0.004104878 0.002100631 0.002750443 2 6 -0.012509728 -0.010338819 0.001465135 3 6 -0.002474779 -0.001233496 0.000578582 4 6 0.002104834 0.000803436 -0.001187635 5 6 0.001917590 -0.000641751 -0.000403781 6 6 -0.002199221 0.001337600 -0.001307720 7 1 -0.000074198 -0.000117382 0.000069888 8 1 0.000297548 0.000073623 0.000434843 9 1 0.000232375 -0.000100652 -0.000004526 10 1 -0.000454119 0.000131362 -0.000515535 11 6 0.017025225 0.002472288 0.001708383 12 1 0.000258332 -0.000830696 0.000262950 13 1 -0.001294815 0.000450697 -0.000770482 14 6 0.007278242 0.007702758 0.008040774 15 1 -0.001714069 -0.001667004 -0.004567123 16 1 0.002180620 0.000507800 0.001306247 17 16 -0.004245491 -0.001272260 -0.006952613 18 8 -0.002574210 -0.000154430 0.000350425 19 8 0.000350743 0.000776297 -0.001258254 ------------------------------------------------------------------- Cartesian Forces: Max 0.017025225 RMS 0.003999519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014342489 RMS 0.003598674 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01889 -0.00098 0.00809 0.01197 0.01342 Eigenvalues --- 0.01629 0.01821 0.02199 0.02419 0.02706 Eigenvalues --- 0.02952 0.03020 0.03435 0.04015 0.05119 Eigenvalues --- 0.06297 0.07869 0.08644 0.09497 0.10717 Eigenvalues --- 0.10912 0.10942 0.11218 0.11225 0.11497 Eigenvalues --- 0.13070 0.15242 0.15646 0.16627 0.19117 Eigenvalues --- 0.19769 0.24163 0.25776 0.25923 0.26266 Eigenvalues --- 0.26534 0.27098 0.27767 0.27990 0.28181 Eigenvalues --- 0.33295 0.42294 0.44765 0.48628 0.50215 Eigenvalues --- 0.51583 0.53011 0.53631 0.57694 0.67654 Eigenvalues --- 0.74176 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.50136 -0.35947 -0.33887 0.30882 0.25064 D14 A27 A28 D12 D37 1 0.21351 0.18114 0.16496 0.15533 0.14446 RFO step: Lambda0=8.895776177D-03 Lambda=-2.87527113D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.15767212 RMS(Int)= 0.03132171 Iteration 2 RMS(Cart)= 0.03443844 RMS(Int)= 0.00258443 Iteration 3 RMS(Cart)= 0.00229355 RMS(Int)= 0.00135740 Iteration 4 RMS(Cart)= 0.00000939 RMS(Int)= 0.00135739 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78467 0.00934 0.00000 0.00273 0.00274 2.78741 R2 2.76500 0.00101 0.00000 -0.04521 -0.04522 2.71978 R3 2.56864 0.00105 0.00000 0.03785 0.03785 2.60649 R4 2.76996 0.00033 0.00000 -0.04154 -0.04151 2.72845 R5 2.58255 -0.01434 0.00000 -0.04052 -0.04052 2.54203 R6 2.54723 0.00202 0.00000 0.04737 0.04738 2.59461 R7 2.05965 0.00011 0.00000 -0.00076 -0.00076 2.05889 R8 2.75017 -0.00080 0.00000 -0.04336 -0.04337 2.70680 R9 2.05939 0.00006 0.00000 -0.00017 -0.00017 2.05923 R10 2.54838 0.00198 0.00000 0.04551 0.04548 2.59386 R11 2.05901 0.00015 0.00000 -0.00115 -0.00115 2.05785 R12 2.05950 0.00007 0.00000 -0.00166 -0.00166 2.05785 R13 2.04070 0.00073 0.00000 0.00803 0.00803 2.04873 R14 2.04074 0.00077 0.00000 -0.00178 -0.00178 2.03896 R15 2.05338 -0.00065 0.00000 0.00657 0.00657 2.05995 R16 2.04667 0.00007 0.00000 -0.00602 -0.00602 2.04066 R17 4.64357 0.00918 0.00000 -0.03205 -0.03205 4.61153 R18 2.67636 0.00254 0.00000 0.00798 0.00798 2.68434 R19 2.67573 0.00127 0.00000 0.01214 0.01214 2.68787 A1 2.05779 -0.00270 0.00000 0.01765 0.01760 2.07539 A2 2.08410 0.01344 0.00000 -0.02061 -0.02069 2.06341 A3 2.13482 -0.01061 0.00000 0.00494 0.00492 2.13974 A4 2.05126 -0.00105 0.00000 -0.00584 -0.00598 2.04528 A5 2.10313 0.00827 0.00000 -0.01245 -0.01260 2.09053 A6 2.11862 -0.00695 0.00000 0.01368 0.01344 2.13205 A7 2.12047 0.00174 0.00000 0.00237 0.00237 2.12284 A8 2.03904 -0.00097 0.00000 0.01415 0.01411 2.05315 A9 2.12367 -0.00077 0.00000 -0.01654 -0.01658 2.10710 A10 2.10906 -0.00028 0.00000 -0.00174 -0.00179 2.10727 A11 2.12460 0.00031 0.00000 -0.01624 -0.01626 2.10834 A12 2.04951 -0.00003 0.00000 0.01805 0.01802 2.06753 A13 2.10789 0.00008 0.00000 -0.00485 -0.00490 2.10299 A14 2.05034 -0.00023 0.00000 0.01859 0.01862 2.06896 A15 2.12494 0.00016 0.00000 -0.01375 -0.01372 2.11122 A16 2.11891 0.00218 0.00000 -0.00631 -0.00649 2.11242 A17 2.04048 -0.00134 0.00000 0.02006 0.01996 2.06044 A18 2.12359 -0.00083 0.00000 -0.01320 -0.01329 2.11030 A19 2.13125 -0.00042 0.00000 -0.02791 -0.03366 2.09760 A20 2.17430 0.00063 0.00000 0.03146 0.02576 2.20006 A21 1.96488 -0.00011 0.00000 -0.03428 -0.04040 1.92448 A22 2.16727 0.00088 0.00000 -0.10195 -0.10363 2.06364 A23 2.14803 -0.00256 0.00000 -0.00540 -0.00451 2.14351 A24 1.57574 0.01030 0.00000 -0.05907 -0.06070 1.51504 A25 1.93869 0.00128 0.00000 0.09847 0.09756 2.03625 A26 1.47951 -0.00339 0.00000 -0.03666 -0.04120 1.43831 A27 1.89015 -0.00631 0.00000 0.12073 0.12028 2.01044 A28 1.75627 0.00103 0.00000 0.01415 0.01263 1.76891 A29 2.03332 -0.00074 0.00000 0.11679 0.11537 2.14869 A30 2.32569 -0.00043 0.00000 -0.09134 -0.09309 2.23259 D1 -0.04682 -0.00053 0.00000 0.03088 0.03093 -0.01589 D2 -3.03775 -0.00182 0.00000 0.06358 0.06339 -2.97435 D3 2.97558 -0.00008 0.00000 0.04948 0.04943 3.02501 D4 -0.01534 -0.00137 0.00000 0.08218 0.08189 0.06655 D5 0.03348 0.00089 0.00000 -0.03170 -0.03170 0.00178 D6 -3.08689 0.00051 0.00000 -0.06058 -0.06084 3.13545 D7 -2.98524 -0.00134 0.00000 -0.04906 -0.04925 -3.03449 D8 0.17758 -0.00172 0.00000 -0.07794 -0.07839 0.09918 D9 0.54295 -0.00336 0.00000 0.05620 0.05826 0.60121 D10 -2.87911 -0.00508 0.00000 0.02935 0.02921 -2.84991 D11 -0.92081 -0.00622 0.00000 0.13396 0.13237 -0.78844 D12 -2.72331 -0.00223 0.00000 0.07644 0.07829 -2.64502 D13 0.13782 -0.00394 0.00000 0.04959 0.04923 0.18705 D14 2.09612 -0.00509 0.00000 0.15420 0.15240 2.24852 D15 0.02659 -0.00010 0.00000 -0.01169 -0.01147 0.01512 D16 -3.11656 -0.00067 0.00000 -0.02492 -0.02479 -3.14135 D17 3.01610 0.00261 0.00000 -0.04710 -0.04719 2.96891 D18 -0.12706 0.00204 0.00000 -0.06033 -0.06051 -0.18756 D19 2.94005 0.00141 0.00000 -0.17190 -0.17288 2.76717 D20 -0.38536 0.00208 0.00000 -0.39507 -0.39425 -0.77962 D21 -0.04498 -0.00052 0.00000 -0.13610 -0.13691 -0.18190 D22 2.91280 0.00015 0.00000 -0.35927 -0.35829 2.55451 D23 0.00919 0.00053 0.00000 -0.00933 -0.00924 -0.00005 D24 -3.12725 -0.00033 0.00000 -0.02495 -0.02482 3.13112 D25 -3.13077 0.00113 0.00000 0.00451 0.00446 -3.12630 D26 0.01598 0.00027 0.00000 -0.01111 -0.01112 0.00486 D27 -0.02472 -0.00026 0.00000 0.00981 0.00970 -0.01502 D28 3.11048 -0.00053 0.00000 0.00936 0.00910 3.11958 D29 3.11194 0.00056 0.00000 0.02469 0.02482 3.13676 D30 -0.03605 0.00029 0.00000 0.02423 0.02423 -0.01182 D31 0.00223 -0.00053 0.00000 0.01172 0.01160 0.01383 D32 3.12159 -0.00014 0.00000 0.04239 0.04197 -3.11962 D33 -3.13269 -0.00024 0.00000 0.01207 0.01208 -3.12060 D34 -0.01333 0.00015 0.00000 0.04274 0.04246 0.02913 D35 2.80912 -0.00027 0.00000 0.19080 0.19208 3.00120 D36 -0.84284 -0.00055 0.00000 0.20402 0.20589 -0.63695 D37 0.63954 -0.00024 0.00000 0.28492 0.28392 0.92346 D38 -3.01241 -0.00052 0.00000 0.29814 0.29773 -2.71468 D39 -1.28895 -0.00034 0.00000 0.18974 0.18858 -1.10036 D40 1.34229 -0.00062 0.00000 0.20296 0.20239 1.54468 Item Value Threshold Converged? Maximum Force 0.014342 0.000450 NO RMS Force 0.003599 0.000300 NO Maximum Displacement 0.992990 0.001800 NO RMS Displacement 0.163812 0.001200 NO Predicted change in Energy= 3.735904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745703 0.788339 0.389350 2 6 0 0.700221 -0.678083 0.236810 3 6 0 1.896463 -1.328807 -0.243003 4 6 0 3.036613 -0.619398 -0.529263 5 6 0 3.076226 0.802335 -0.359539 6 6 0 1.966809 1.482906 0.076448 7 1 0 1.870922 -2.411867 -0.358638 8 1 0 3.935040 -1.125579 -0.881462 9 1 0 4.005447 1.326675 -0.577420 10 1 0 1.983097 2.565975 0.188434 11 6 0 -0.475678 -1.323880 0.335434 12 1 0 -0.595244 -2.308417 -0.102459 13 1 0 -1.232488 -1.154057 1.085487 14 6 0 -0.422654 1.447311 0.710534 15 1 0 -1.135056 0.944797 1.364930 16 1 0 -0.546672 2.512825 0.586381 17 16 0 -1.505654 0.070654 -0.988605 18 8 0 -2.873106 0.394075 -0.780587 19 8 0 -0.871336 -0.303901 -2.205346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475036 0.000000 3 C 2.491270 1.443834 0.000000 4 C 2.841450 2.459479 1.373007 0.000000 5 C 2.447932 2.862285 2.438686 1.432376 0.000000 6 C 1.439247 2.509948 2.830676 2.435374 1.372613 7 H 3.473748 2.175111 1.089516 2.144969 3.432762 8 H 3.930638 3.451788 2.145864 1.089695 2.174124 9 H 3.442438 3.950512 3.407526 2.174433 1.088970 10 H 2.175202 3.488843 3.919562 3.430974 2.146073 11 C 2.440522 1.345183 2.441652 3.685130 4.197595 12 H 3.410266 2.109816 2.681043 4.028068 4.818980 13 H 2.858452 2.163832 3.403785 4.595487 4.947786 14 C 1.379297 2.450013 3.740904 4.216030 3.715268 15 H 2.124498 2.697153 4.116410 4.841228 4.552910 16 H 2.164003 3.443667 4.627626 4.888294 4.116544 17 S 2.735404 2.632134 3.753506 4.617288 4.682382 18 O 3.823608 3.866948 5.099618 6.001256 5.978170 19 O 3.246575 2.928127 3.544281 4.263901 4.495999 6 7 8 9 10 6 C 0.000000 7 H 3.920173 0.000000 8 H 3.405248 2.487663 0.000000 9 H 2.146624 4.310541 2.472033 0.000000 10 H 1.088965 5.009070 4.310722 2.492447 0.000000 11 C 3.729728 2.678056 4.579803 5.285757 4.604146 12 H 4.579330 2.481594 4.746518 5.882673 5.521971 13 H 4.266994 3.646744 5.529290 6.029532 4.998333 14 C 2.472422 4.614854 5.305065 4.613183 2.704004 15 H 3.401664 4.824291 5.919342 5.508478 3.706109 16 H 2.763758 5.566904 5.956366 4.845944 2.561430 17 S 3.897023 4.238046 5.571679 5.667353 4.447857 18 O 5.034367 5.527853 6.976416 6.944459 5.407297 19 O 4.056394 3.920947 5.052630 5.393694 4.702569 11 12 13 14 15 11 C 0.000000 12 H 1.084140 0.000000 13 H 1.078972 1.774779 0.000000 14 C 2.796965 3.846588 2.750188 0.000000 15 H 2.577118 3.609436 2.119615 1.090079 0.000000 16 H 3.845559 4.870446 3.763705 1.079868 1.846902 17 S 2.181434 2.697050 2.424127 2.440316 2.537832 18 O 3.153496 3.598885 2.927554 3.055726 2.815556 19 O 2.766309 2.918295 3.418008 3.430804 3.791526 16 17 18 19 16 H 0.000000 17 S 3.060135 0.000000 18 O 3.430744 1.420492 0.000000 19 O 3.979082 1.422361 2.554250 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 0.654743 -0.910198 -0.426898 2 6 0 0.583301 0.523456 -0.766404 3 6 0 1.698570 1.351176 -0.371803 4 6 0 2.790058 0.827652 0.276059 5 6 0 2.857932 -0.569543 0.584183 6 6 0 1.822622 -1.407191 0.251694 7 1 0 1.653363 2.411381 -0.618714 8 1 0 3.628750 1.463196 0.559104 9 1 0 3.749457 -0.950262 1.080257 10 1 0 1.858158 -2.466681 0.500815 11 6 0 -0.569557 1.045360 -1.222530 12 1 0 -0.752514 2.111341 -1.147899 13 1 0 -1.213650 0.606999 -1.968965 14 6 0 -0.455032 -1.693403 -0.666589 15 1 0 -1.070848 -1.463016 -1.536050 16 1 0 -0.591453 -2.667254 -0.220360 17 16 0 -1.769421 0.101759 0.335865 18 8 0 -3.093308 -0.337426 0.067090 19 8 0 -1.312485 0.877713 1.436872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0346817 0.7374046 0.6633947 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 340.1309177314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988083 0.152573 -0.010396 -0.017465 Ang= 17.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137442346942E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368142 -0.009944144 0.007087887 2 6 0.047979338 0.035292414 0.002260111 3 6 0.015579928 0.005322745 -0.005456700 4 6 -0.010825680 -0.011869241 0.003541855 5 6 -0.010722198 0.011108426 0.005101018 6 6 0.014807260 -0.004709457 -0.009924136 7 1 0.000096954 0.000006985 -0.000525076 8 1 -0.000274694 0.000145694 0.000076124 9 1 -0.000083840 -0.000015813 -0.000248995 10 1 0.000152278 -0.000203515 0.001029905 11 6 -0.045321419 -0.023653373 0.000260376 12 1 0.001009123 -0.006922243 0.001415182 13 1 -0.001958008 0.001216249 0.007442339 14 6 0.000774477 -0.011657857 -0.006619419 15 1 -0.004600236 0.007932236 -0.001248951 16 1 -0.001119525 -0.001429371 0.001324238 17 16 0.000626249 0.007323952 0.003089099 18 8 -0.004583376 -0.002070207 0.001224393 19 8 -0.000168487 0.004126520 -0.009829246 ------------------------------------------------------------------- Cartesian Forces: Max 0.047979338 RMS 0.011907021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055210783 RMS 0.008272258 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01994 0.00068 0.00819 0.01218 0.01365 Eigenvalues --- 0.01631 0.01823 0.02260 0.02701 0.02779 Eigenvalues --- 0.02983 0.03051 0.03452 0.04045 0.05104 Eigenvalues --- 0.06340 0.07822 0.08648 0.09539 0.10910 Eigenvalues --- 0.10946 0.11090 0.11229 0.11269 0.11632 Eigenvalues --- 0.13040 0.15276 0.15635 0.16656 0.19188 Eigenvalues --- 0.19692 0.24214 0.25774 0.25915 0.26265 Eigenvalues --- 0.26533 0.27096 0.27771 0.28115 0.28184 Eigenvalues --- 0.33152 0.42599 0.45372 0.48636 0.50264 Eigenvalues --- 0.51550 0.53059 0.53630 0.58255 0.67865 Eigenvalues --- 0.74591 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.55268 -0.37046 -0.36766 0.24699 0.24416 D12 D14 A30 A28 A27 1 0.16574 0.16290 -0.15298 0.15042 0.14975 RFO step: Lambda0=1.498822586D-03 Lambda=-1.75174341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.12467012 RMS(Int)= 0.00665714 Iteration 2 RMS(Cart)= 0.01047489 RMS(Int)= 0.00103330 Iteration 3 RMS(Cart)= 0.00003108 RMS(Int)= 0.00103316 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78741 -0.00433 0.00000 -0.03856 -0.03861 2.74880 R2 2.71978 0.00579 0.00000 0.00803 0.00797 2.72775 R3 2.60649 0.00689 0.00000 0.01879 0.01879 2.62528 R4 2.72845 0.00559 0.00000 0.00286 0.00289 2.73134 R5 2.54203 0.05521 0.00000 0.10414 0.10414 2.64617 R6 2.59461 -0.01431 0.00000 -0.02302 -0.02295 2.57166 R7 2.05889 0.00005 0.00000 0.00044 0.00044 2.05932 R8 2.70680 0.00368 0.00000 0.01671 0.01676 2.72356 R9 2.05923 -0.00032 0.00000 -0.00013 -0.00013 2.05910 R10 2.59386 -0.01376 0.00000 -0.02264 -0.02266 2.57120 R11 2.05785 -0.00003 0.00000 0.00068 0.00068 2.05853 R12 2.05785 -0.00009 0.00000 -0.00087 -0.00087 2.05698 R13 2.04873 0.00560 0.00000 0.00878 0.00878 2.05751 R14 2.03896 0.00674 0.00000 0.01125 0.01125 2.05021 R15 2.05995 -0.00140 0.00000 0.01164 0.01164 2.07159 R16 2.04066 -0.00143 0.00000 -0.00311 -0.00311 2.03755 R17 4.61153 0.00038 0.00000 -0.21404 -0.21404 4.39749 R18 2.68434 0.00412 0.00000 0.01085 0.01085 2.69519 R19 2.68787 0.00725 0.00000 0.01770 0.01770 2.70557 A1 2.07539 -0.00318 0.00000 0.00742 0.00713 2.08252 A2 2.06341 0.01042 0.00000 -0.03375 -0.03358 2.02984 A3 2.13974 -0.00701 0.00000 0.02629 0.02640 2.16614 A4 2.04528 -0.00086 0.00000 0.00895 0.00861 2.05389 A5 2.09053 0.00316 0.00000 -0.03427 -0.03444 2.05609 A6 2.13205 -0.00171 0.00000 0.03063 0.03069 2.16274 A7 2.12284 0.00116 0.00000 -0.00987 -0.00997 2.11287 A8 2.05315 -0.00030 0.00000 0.00451 0.00452 2.05767 A9 2.10710 -0.00088 0.00000 0.00554 0.00555 2.11264 A10 2.10727 0.00028 0.00000 0.00211 0.00206 2.10933 A11 2.10834 -0.00015 0.00000 0.00167 0.00168 2.11002 A12 2.06753 -0.00014 0.00000 -0.00384 -0.00382 2.06371 A13 2.10299 0.00061 0.00000 0.00323 0.00308 2.10607 A14 2.06896 -0.00035 0.00000 -0.00490 -0.00484 2.06412 A15 2.11122 -0.00026 0.00000 0.00163 0.00169 2.11291 A16 2.11242 0.00197 0.00000 -0.01132 -0.01156 2.10085 A17 2.06044 -0.00116 0.00000 0.00180 0.00192 2.06236 A18 2.11030 -0.00081 0.00000 0.00953 0.00965 2.11995 A19 2.09760 0.00074 0.00000 -0.01079 -0.01196 2.08564 A20 2.20006 -0.00440 0.00000 -0.02602 -0.02717 2.17289 A21 1.92448 0.00148 0.00000 0.00874 0.00746 1.93193 A22 2.06364 0.00437 0.00000 -0.03364 -0.03806 2.02558 A23 2.14351 -0.00297 0.00000 0.02647 0.02295 2.16647 A24 1.51504 0.02607 0.00000 0.11880 0.11797 1.63301 A25 2.03625 -0.00344 0.00000 -0.03394 -0.03614 2.00011 A26 1.43831 0.00169 0.00000 0.01629 0.01929 1.45760 A27 2.01044 -0.02041 0.00000 -0.01516 -0.01878 1.99166 A28 1.76891 0.00186 0.00000 0.01282 0.01289 1.78180 A29 2.14869 -0.00017 0.00000 0.03711 0.03718 2.18587 A30 2.23259 -0.00273 0.00000 -0.06020 -0.06012 2.17248 D1 -0.01589 -0.00240 0.00000 0.04841 0.04851 0.03262 D2 -2.97435 -0.00567 0.00000 0.01358 0.01421 -2.96014 D3 3.02501 -0.00038 0.00000 0.04958 0.04961 3.07462 D4 0.06655 -0.00364 0.00000 0.01474 0.01531 0.08186 D5 0.00178 0.00239 0.00000 -0.04860 -0.04838 -0.04660 D6 3.13545 0.00208 0.00000 -0.04737 -0.04736 3.08809 D7 -3.03449 -0.00080 0.00000 -0.04612 -0.04583 -3.08032 D8 0.09918 -0.00111 0.00000 -0.04489 -0.04482 0.05437 D9 0.60121 -0.00157 0.00000 0.04382 0.04212 0.64333 D10 -2.84991 -0.00983 0.00000 -0.11835 -0.11923 -2.96914 D11 -0.78844 -0.01733 0.00000 -0.04614 -0.04336 -0.83179 D12 -2.64502 0.00082 0.00000 0.04369 0.04186 -2.60316 D13 0.18705 -0.00744 0.00000 -0.11848 -0.11950 0.06755 D14 2.24852 -0.01494 0.00000 -0.04627 -0.04362 2.20490 D15 0.01512 0.00100 0.00000 -0.01707 -0.01703 -0.00191 D16 -3.14135 -0.00019 0.00000 -0.00331 -0.00348 3.13835 D17 2.96891 0.00490 0.00000 0.01129 0.01206 2.98097 D18 -0.18756 0.00371 0.00000 0.02505 0.02560 -0.16196 D19 2.76717 0.00590 0.00000 -0.00599 -0.00632 2.76085 D20 -0.77962 -0.00066 0.00000 -0.09333 -0.09318 -0.87280 D21 -0.18190 0.00234 0.00000 -0.03980 -0.03994 -0.22184 D22 2.55451 -0.00422 0.00000 -0.12713 -0.12681 2.42770 D23 -0.00005 0.00055 0.00000 -0.01622 -0.01615 -0.01620 D24 3.13112 -0.00040 0.00000 -0.02285 -0.02297 3.10814 D25 -3.12630 0.00177 0.00000 -0.03039 -0.03011 3.12677 D26 0.00486 0.00082 0.00000 -0.03702 -0.03693 -0.03207 D27 -0.01502 -0.00068 0.00000 0.01790 0.01769 0.00267 D28 3.11958 -0.00080 0.00000 0.01072 0.01056 3.13014 D29 3.13676 0.00024 0.00000 0.02435 0.02431 -3.12212 D30 -0.01182 0.00013 0.00000 0.01717 0.01718 0.00535 D31 0.01383 -0.00084 0.00000 0.01537 0.01520 0.02903 D32 -3.11962 -0.00051 0.00000 0.01415 0.01420 -3.10543 D33 -3.12060 -0.00072 0.00000 0.02275 0.02256 -3.09804 D34 0.02913 -0.00039 0.00000 0.02153 0.02156 0.05069 D35 3.00120 -0.00477 0.00000 -0.09486 -0.09370 2.90750 D36 -0.63695 -0.00733 0.00000 -0.13364 -0.13251 -0.76946 D37 0.92346 -0.00420 0.00000 -0.03656 -0.03777 0.88569 D38 -2.71468 -0.00676 0.00000 -0.07534 -0.07658 -2.79126 D39 -1.10036 0.00048 0.00000 -0.00520 -0.00510 -1.10547 D40 1.54468 -0.00208 0.00000 -0.04398 -0.04391 1.50077 Item Value Threshold Converged? Maximum Force 0.055211 0.000450 NO RMS Force 0.008272 0.000300 NO Maximum Displacement 0.540628 0.001800 NO RMS Displacement 0.121591 0.001200 NO Predicted change in Energy=-9.171988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774017 0.762372 0.324765 2 6 0 0.751868 -0.687288 0.207008 3 6 0 1.975343 -1.347562 -0.188235 4 6 0 3.106724 -0.635514 -0.443009 5 6 0 3.112891 0.802396 -0.345220 6 6 0 1.986286 1.478865 0.007546 7 1 0 1.963558 -2.433820 -0.274552 8 1 0 4.035732 -1.138099 -0.710667 9 1 0 4.044593 1.329227 -0.547744 10 1 0 1.967276 2.566254 0.053063 11 6 0 -0.487576 -1.331643 0.303957 12 1 0 -0.608885 -2.327146 -0.119972 13 1 0 -1.207520 -1.162701 1.097808 14 6 0 -0.436498 1.374092 0.625492 15 1 0 -1.090147 0.833005 1.319542 16 1 0 -0.600777 2.439208 0.592270 17 16 0 -1.607697 0.180569 -0.992830 18 8 0 -2.963110 0.437468 -0.630894 19 8 0 -1.157424 -0.057780 -2.330844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454604 0.000000 3 C 2.481567 1.445361 0.000000 4 C 2.825790 2.443471 1.360862 0.000000 5 C 2.433273 2.845794 2.437412 1.441244 0.000000 6 C 1.443464 2.501158 2.833221 2.434949 1.360623 7 H 3.462634 2.179557 1.089746 2.137548 3.434975 8 H 3.914421 3.439348 2.135887 1.089627 2.179611 9 H 3.432093 3.934211 3.402387 2.179627 1.089327 10 H 2.179834 3.476557 3.921255 3.434493 2.140621 11 C 2.444780 1.400290 2.511668 3.736515 4.235436 12 H 3.413991 2.155852 2.764503 4.095330 4.867894 13 H 2.868796 2.204256 3.437833 4.611371 4.960836 14 C 1.389238 2.415912 3.726463 4.211250 3.723880 15 H 2.114161 2.634775 4.052837 4.782976 4.520830 16 H 2.184810 3.428273 4.645988 4.926589 4.165258 17 S 2.783364 2.785738 3.977528 4.816021 4.805208 18 O 3.871042 3.970921 5.269781 6.166804 6.093650 19 O 3.384579 3.237649 4.008558 4.699005 4.787295 6 7 8 9 10 6 C 0.000000 7 H 3.922907 0.000000 8 H 3.400670 2.482538 0.000000 9 H 2.137139 4.308812 2.472715 0.000000 10 H 1.088507 5.010797 4.310919 2.491274 0.000000 11 C 3.755903 2.749095 4.639745 5.324112 4.613333 12 H 4.608351 2.579290 4.830654 5.933541 5.532803 13 H 4.285667 3.681692 5.546429 6.041708 5.007587 14 C 2.502542 4.590266 5.300685 4.632350 2.743548 15 H 3.406304 4.747462 5.855051 5.486214 3.735767 16 H 2.820826 5.574370 5.999332 4.910311 2.627125 17 S 3.950069 4.483840 5.802309 5.784972 4.423327 18 O 5.097905 5.713434 7.174438 7.064704 5.413708 19 O 4.208594 4.428818 5.546253 5.671350 4.725708 11 12 13 14 15 11 C 0.000000 12 H 1.088787 0.000000 13 H 1.084924 1.788095 0.000000 14 C 2.725251 3.779496 2.693116 0.000000 15 H 2.465807 3.505762 2.011413 1.096238 0.000000 16 H 3.783550 4.819282 3.687472 1.078222 1.829835 17 S 2.285414 2.836925 2.516999 2.327052 2.457763 18 O 3.183076 3.666948 2.937864 2.973136 2.732881 19 O 3.002266 3.215412 3.602640 3.363022 3.758104 16 17 18 19 16 H 0.000000 17 S 2.937325 0.000000 18 O 3.329220 1.426232 0.000000 19 O 3.884508 1.431726 2.528954 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 0.688159 -0.801515 -0.472637 2 6 0 0.693249 0.640842 -0.660931 3 6 0 1.865153 1.369843 -0.231666 4 6 0 2.924701 0.727316 0.330882 5 6 0 2.901242 -0.699397 0.533670 6 6 0 1.818396 -1.435319 0.163323 7 1 0 1.874006 2.450232 -0.373896 8 1 0 3.819345 1.275297 0.625191 9 1 0 3.776674 -1.171803 0.977613 10 1 0 1.773080 -2.508332 0.340629 11 6 0 -0.498344 1.249977 -1.073088 12 1 0 -0.650039 2.311883 -0.886536 13 1 0 -1.098968 0.918803 -1.913704 14 6 0 -0.483302 -1.463322 -0.818573 15 1 0 -1.011333 -1.079212 -1.699130 16 1 0 -0.683111 -2.498244 -0.591469 17 16 0 -1.842081 0.040429 0.324940 18 8 0 -3.137004 -0.287206 -0.175028 19 8 0 -1.585733 0.552700 1.637077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779563 0.6844315 0.6323392 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 337.2025100267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997317 -0.071725 0.013127 0.006505 Ang= -8.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793925088470E-02 A.U. after 19 cycles NFock= 18 Conv=0.26D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396376 -0.006671114 0.002661216 2 6 -0.000885326 0.007283420 0.000798547 3 6 -0.005200240 -0.001036792 -0.002925330 4 6 0.001807411 0.002118419 0.001887509 5 6 0.001945347 -0.001862713 0.000437663 6 6 -0.002546074 -0.001126037 -0.002791224 7 1 -0.000461969 -0.000084639 0.000441915 8 1 0.000220148 0.000551432 -0.000597486 9 1 0.000152825 -0.000403532 -0.000928300 10 1 -0.000159584 0.000153641 0.001494672 11 6 -0.004963723 0.001326445 -0.012914493 12 1 0.001654192 0.000695447 0.001553086 13 1 0.001737689 0.002385541 0.000377033 14 6 -0.006195130 -0.008624226 -0.007292444 15 1 -0.004292803 0.008948287 0.001624616 16 1 0.000195854 -0.000874756 -0.002556495 17 16 0.016680556 -0.005549527 0.012361386 18 8 -0.001787579 -0.001923906 0.001917717 19 8 0.000702029 0.004694611 0.004450414 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680556 RMS 0.004550454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031068744 RMS 0.006289380 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09772 0.00236 0.00832 0.01193 0.01334 Eigenvalues --- 0.01779 0.01880 0.02304 0.02691 0.02900 Eigenvalues --- 0.03014 0.03428 0.03672 0.04324 0.05263 Eigenvalues --- 0.06627 0.08227 0.09193 0.09825 0.10910 Eigenvalues --- 0.10973 0.11111 0.11233 0.11548 0.12518 Eigenvalues --- 0.13894 0.15426 0.15642 0.16678 0.19138 Eigenvalues --- 0.19765 0.25470 0.25777 0.26149 0.26267 Eigenvalues --- 0.26580 0.27161 0.27770 0.28176 0.29558 Eigenvalues --- 0.32909 0.42586 0.46507 0.48723 0.50218 Eigenvalues --- 0.51643 0.53043 0.53632 0.57921 0.68431 Eigenvalues --- 0.78133 Eigenvectors required to have negative eigenvalues: R17 D22 D20 D9 D11 1 -0.64213 -0.29223 -0.27933 0.22226 0.21532 A27 D36 A28 A30 D12 1 0.17900 -0.17326 0.16835 -0.12752 0.12543 RFO step: Lambda0=7.743222564D-03 Lambda=-1.00761529D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10917956 RMS(Int)= 0.00839962 Iteration 2 RMS(Cart)= 0.01095823 RMS(Int)= 0.00104341 Iteration 3 RMS(Cart)= 0.00017566 RMS(Int)= 0.00102851 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00102851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74880 -0.01161 0.00000 0.01335 0.01335 2.76215 R2 2.72775 -0.00166 0.00000 0.02042 0.02043 2.74818 R3 2.62528 -0.00381 0.00000 -0.02838 -0.02838 2.59690 R4 2.73134 -0.00302 0.00000 0.01862 0.01862 2.74995 R5 2.64617 -0.00140 0.00000 -0.04435 -0.04435 2.60181 R6 2.57166 0.00271 0.00000 -0.00902 -0.00903 2.56263 R7 2.05932 0.00005 0.00000 0.00028 0.00028 2.05960 R8 2.72356 -0.00055 0.00000 0.01107 0.01107 2.73463 R9 2.05910 0.00008 0.00000 -0.00003 -0.00003 2.05907 R10 2.57120 0.00256 0.00000 -0.00851 -0.00850 2.56270 R11 2.05853 0.00011 0.00000 0.00049 0.00049 2.05902 R12 2.05698 0.00022 0.00000 0.00203 0.00203 2.05901 R13 2.05751 -0.00142 0.00000 -0.00816 -0.00816 2.04935 R14 2.05021 -0.00051 0.00000 -0.00181 -0.00181 2.04840 R15 2.07159 -0.00083 0.00000 -0.01544 -0.01544 2.05615 R16 2.03755 -0.00082 0.00000 0.00480 0.00480 2.04235 R17 4.39749 -0.01945 0.00000 0.12021 0.12021 4.51770 R18 2.69519 0.00184 0.00000 -0.00676 -0.00676 2.68842 R19 2.70557 -0.00472 0.00000 -0.01730 -0.01730 2.68827 A1 2.08252 0.00209 0.00000 -0.01938 -0.01957 2.06295 A2 2.02984 -0.01490 0.00000 0.04380 0.04355 2.07338 A3 2.16614 0.01237 0.00000 -0.02750 -0.02758 2.13857 A4 2.05389 0.00321 0.00000 0.00482 0.00475 2.05864 A5 2.05609 -0.00582 0.00000 0.02898 0.02900 2.08509 A6 2.16274 0.00207 0.00000 -0.03413 -0.03410 2.12864 A7 2.11287 -0.00218 0.00000 0.00409 0.00400 2.11687 A8 2.05767 0.00051 0.00000 -0.01051 -0.01048 2.04719 A9 2.11264 0.00168 0.00000 0.00641 0.00643 2.11908 A10 2.10933 -0.00056 0.00000 -0.00297 -0.00307 2.10626 A11 2.11002 0.00094 0.00000 0.01026 0.01026 2.12028 A12 2.06371 -0.00034 0.00000 -0.00707 -0.00707 2.05664 A13 2.10607 -0.00086 0.00000 0.00022 0.00015 2.10622 A14 2.06412 -0.00017 0.00000 -0.00778 -0.00777 2.05635 A15 2.11291 0.00104 0.00000 0.00769 0.00770 2.12061 A16 2.10085 -0.00184 0.00000 0.01443 0.01435 2.11520 A17 2.06236 0.00035 0.00000 -0.01508 -0.01508 2.04728 A18 2.11995 0.00150 0.00000 0.00074 0.00072 2.12068 A19 2.08564 0.00001 0.00000 0.02780 0.02555 2.11118 A20 2.17289 -0.00349 0.00000 0.00025 -0.00200 2.17090 A21 1.93193 0.00255 0.00000 0.02233 0.01996 1.95189 A22 2.02558 0.00371 0.00000 0.09879 0.09673 2.12231 A23 2.16647 0.00580 0.00000 -0.01275 -0.01737 2.14910 A24 1.63301 -0.03107 0.00000 -0.06941 -0.06902 1.56399 A25 2.00011 -0.00528 0.00000 -0.03041 -0.03284 1.96727 A26 1.45760 0.00194 0.00000 0.00433 0.00840 1.46600 A27 1.99166 0.02082 0.00000 -0.02867 -0.03058 1.96107 A28 1.78180 0.00324 0.00000 0.01255 0.01239 1.79419 A29 2.18587 -0.00781 0.00000 -0.11649 -0.11664 2.06923 A30 2.17248 0.00322 0.00000 0.08830 0.08811 2.26059 D1 0.03262 0.00307 0.00000 -0.03784 -0.03771 -0.00509 D2 -2.96014 0.00668 0.00000 -0.03247 -0.03219 -2.99233 D3 3.07462 -0.00076 0.00000 -0.07207 -0.07255 3.00207 D4 0.08186 0.00285 0.00000 -0.06669 -0.06703 0.01483 D5 -0.04660 -0.00385 0.00000 0.03308 0.03322 -0.01338 D6 3.08809 -0.00212 0.00000 0.04852 0.04860 3.13669 D7 -3.08032 0.00200 0.00000 0.06581 0.06512 -3.01520 D8 0.05437 0.00374 0.00000 0.08124 0.08050 0.13487 D9 0.64333 0.00385 0.00000 -0.04001 -0.04186 0.60147 D10 -2.96914 0.01270 0.00000 0.08978 0.08973 -2.87941 D11 -0.83179 0.01670 0.00000 -0.01270 -0.01018 -0.84197 D12 -2.60316 -0.00095 0.00000 -0.07526 -0.07753 -2.68069 D13 0.06755 0.00790 0.00000 0.05454 0.05407 0.12162 D14 2.20490 0.01191 0.00000 -0.04795 -0.04584 2.15905 D15 -0.00191 -0.00019 0.00000 0.01845 0.01858 0.01667 D16 3.13835 0.00046 0.00000 0.00950 0.00969 -3.13515 D17 2.98097 -0.00475 0.00000 0.01883 0.01887 2.99984 D18 -0.16196 -0.00411 0.00000 0.00988 0.00997 -0.15199 D19 2.76085 -0.00007 0.00000 0.10615 0.10574 2.86659 D20 -0.87280 -0.00168 0.00000 0.23819 0.23841 -0.63439 D21 -0.22184 0.00374 0.00000 0.10782 0.10760 -0.11424 D22 2.42770 0.00212 0.00000 0.23985 0.24027 2.66796 D23 -0.01620 -0.00190 0.00000 0.00587 0.00604 -0.01015 D24 3.10814 0.00024 0.00000 0.02134 0.02139 3.12953 D25 3.12677 -0.00256 0.00000 0.01512 0.01532 -3.14109 D26 -0.03207 -0.00043 0.00000 0.03059 0.03066 -0.00141 D27 0.00267 0.00111 0.00000 -0.01153 -0.01161 -0.00893 D28 3.13014 0.00187 0.00000 -0.00128 -0.00161 3.12853 D29 -3.12212 -0.00098 0.00000 -0.02677 -0.02657 3.13450 D30 0.00535 -0.00022 0.00000 -0.01651 -0.01658 -0.01123 D31 0.02903 0.00174 0.00000 -0.00801 -0.00835 0.02068 D32 -3.10543 -0.00005 0.00000 -0.02391 -0.02431 -3.12974 D33 -3.09804 0.00097 0.00000 -0.01843 -0.01859 -3.11662 D34 0.05069 -0.00082 0.00000 -0.03433 -0.03455 0.01614 D35 2.90750 0.00155 0.00000 -0.04428 -0.04546 2.86204 D36 -0.76946 0.00114 0.00000 -0.03137 -0.03247 -0.80193 D37 0.88569 -0.00519 0.00000 -0.15046 -0.15022 0.73548 D38 -2.79126 -0.00561 0.00000 -0.13754 -0.13723 -2.92849 D39 -1.10547 -0.00182 0.00000 -0.11680 -0.11597 -1.22144 D40 1.50077 -0.00223 0.00000 -0.10388 -0.10299 1.39778 Item Value Threshold Converged? Maximum Force 0.031069 0.000450 NO RMS Force 0.006289 0.000300 NO Maximum Displacement 0.525235 0.001800 NO RMS Displacement 0.108440 0.001200 NO Predicted change in Energy=-2.135793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740637 0.751300 0.391998 2 6 0 0.728401 -0.703835 0.254491 3 6 0 1.938662 -1.353802 -0.225563 4 6 0 3.052968 -0.638886 -0.519123 5 6 0 3.065997 0.800881 -0.374187 6 6 0 1.960889 1.463796 0.048129 7 1 0 1.915717 -2.438445 -0.329926 8 1 0 3.964376 -1.123390 -0.868185 9 1 0 3.989981 1.327469 -0.611151 10 1 0 1.952319 2.548421 0.151584 11 6 0 -0.457459 -1.387985 0.400474 12 1 0 -0.555236 -2.413569 0.061810 13 1 0 -1.235658 -1.120461 1.106038 14 6 0 -0.436239 1.398677 0.682422 15 1 0 -1.192096 0.947814 1.322180 16 1 0 -0.566798 2.465651 0.570298 17 16 0 -1.524925 0.162151 -1.049928 18 8 0 -2.903400 0.348227 -0.751390 19 8 0 -0.879481 0.047887 -2.312489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461668 0.000000 3 C 2.499620 1.455212 0.000000 4 C 2.847742 2.450778 1.356083 0.000000 5 C 2.448836 2.850221 2.436315 1.447102 0.000000 6 C 1.454274 2.502046 2.830947 2.436326 1.356123 7 H 3.475120 2.181773 1.089894 2.137182 3.437780 8 H 3.936371 3.450791 2.137655 1.089611 2.180352 9 H 3.449133 3.938710 3.397912 2.180141 1.089584 10 H 2.180738 3.476454 3.920430 3.438052 2.137899 11 C 2.451947 1.376821 2.476790 3.705389 4.219713 12 H 3.435797 2.146635 2.724925 4.062773 4.861698 13 H 2.814086 2.180880 3.450206 4.611440 4.938305 14 C 1.374220 2.441325 3.747097 4.215441 3.706675 15 H 2.153906 2.748856 4.182654 4.891685 4.585913 16 H 2.163371 3.438446 4.636695 4.891594 4.106179 17 S 2.749367 2.743887 3.869642 4.677662 4.684140 18 O 3.840417 3.912621 5.159356 6.042074 5.998406 19 O 3.230143 3.120858 3.776496 4.376297 4.459912 6 7 8 9 10 6 C 0.000000 7 H 3.920771 0.000000 8 H 3.398105 2.493210 0.000000 9 H 2.137861 4.308569 2.464434 0.000000 10 H 1.089582 5.010192 4.309350 2.494906 0.000000 11 C 3.755690 2.696093 4.607834 5.308183 4.622150 12 H 4.622232 2.501936 4.791278 5.925137 5.560327 13 H 4.244463 3.705434 5.562187 6.020665 4.953269 14 C 2.480482 4.613031 5.303830 4.611922 2.703500 15 H 3.439586 4.884128 5.973005 5.543990 3.717470 16 H 2.768677 5.569869 5.956675 4.843089 2.555019 17 S 3.879550 4.372587 5.640751 5.653732 4.385105 18 O 5.054209 5.582746 7.024645 6.963999 5.406868 19 O 3.955379 4.233856 5.188531 5.314466 4.510368 11 12 13 14 15 11 C 0.000000 12 H 1.084471 0.000000 13 H 1.083966 1.795971 0.000000 14 C 2.800969 3.864264 2.676673 0.000000 15 H 2.616331 3.645959 2.079995 1.088066 0.000000 16 H 3.858925 4.905658 3.687084 1.080764 1.805589 17 S 2.376146 2.968264 2.525264 2.390663 2.520901 18 O 3.213074 3.715196 2.896281 3.040747 2.754589 19 O 3.098387 3.435287 3.630183 3.315206 3.757449 16 17 18 19 16 H 0.000000 17 S 2.974769 0.000000 18 O 3.419072 1.422653 0.000000 19 O 3.775423 1.422573 2.573613 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 0.636489 -0.805170 -0.567550 2 6 0 0.646670 0.648699 -0.717994 3 6 0 1.792782 1.380105 -0.199230 4 6 0 2.831444 0.736546 0.388964 5 6 0 2.823571 -0.703710 0.529343 6 6 0 1.772697 -1.436501 0.084650 7 1 0 1.786428 2.464171 -0.311607 8 1 0 3.696206 1.280034 0.768515 9 1 0 3.687691 -1.173678 0.997981 10 1 0 1.747752 -2.520371 0.193238 11 6 0 -0.485073 1.291008 -1.167698 12 1 0 -0.601160 2.363074 -1.052480 13 1 0 -1.160045 0.890433 -1.915317 14 6 0 -0.504057 -1.496879 -0.897968 15 1 0 -1.145630 -1.180100 -1.717677 16 1 0 -0.680427 -2.521194 -0.601788 17 16 0 -1.796317 0.055158 0.381296 18 8 0 -3.121671 -0.185778 -0.076231 19 8 0 -1.337940 0.414592 1.679145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9880281 0.7118580 0.6633519 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2540216307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.012545 -0.009498 0.002442 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.533150336958E-02 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001711905 0.001645719 0.003701741 2 6 -0.003165984 -0.002396397 0.003053541 3 6 0.001082189 0.000192505 -0.001940586 4 6 -0.000734109 -0.001582481 0.000657125 5 6 -0.000673591 0.001604556 0.000740320 6 6 0.001023735 0.000173447 -0.002654344 7 1 -0.000105185 0.000034062 -0.000039089 8 1 0.000053927 0.000096705 0.000048722 9 1 -0.000037656 -0.000054084 -0.000256939 10 1 0.000028507 -0.000022222 0.000363436 11 6 0.004855600 -0.001529833 -0.000491635 12 1 0.000163867 0.000149030 0.000280046 13 1 -0.000666850 0.001185151 -0.001033367 14 6 0.004170158 -0.001772701 -0.000034734 15 1 -0.002385488 0.002099983 -0.001603392 16 1 0.001209070 0.000162031 0.000044165 17 16 -0.001333843 -0.000601029 0.000998718 18 8 -0.001483170 -0.001171921 -0.000169944 19 8 -0.000289272 0.001787481 -0.001663784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855600 RMS 0.001575576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007282957 RMS 0.001545895 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08899 0.00607 0.01103 0.01202 0.01400 Eigenvalues --- 0.01783 0.01976 0.02307 0.02685 0.02816 Eigenvalues --- 0.03009 0.03401 0.03551 0.04276 0.05137 Eigenvalues --- 0.06595 0.08129 0.09158 0.09697 0.10911 Eigenvalues --- 0.10926 0.11068 0.11229 0.11438 0.12436 Eigenvalues --- 0.13872 0.15388 0.15649 0.16666 0.19144 Eigenvalues --- 0.19787 0.25435 0.25777 0.26146 0.26269 Eigenvalues --- 0.26578 0.27178 0.27769 0.28176 0.29426 Eigenvalues --- 0.33164 0.42766 0.46589 0.48766 0.50286 Eigenvalues --- 0.51675 0.53087 0.53634 0.58593 0.68410 Eigenvalues --- 0.78139 Eigenvectors required to have negative eigenvalues: R17 D22 D20 D11 D9 1 -0.60697 -0.34731 -0.34582 0.22101 0.21536 A27 A28 D14 A30 D12 1 0.18837 0.15906 0.14341 -0.14128 0.13776 RFO step: Lambda0=2.598085934D-04 Lambda=-2.26926149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05129319 RMS(Int)= 0.00232187 Iteration 2 RMS(Cart)= 0.00279787 RMS(Int)= 0.00033829 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00033823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76215 0.00313 0.00000 0.00075 0.00081 2.76296 R2 2.74818 0.00125 0.00000 0.00828 0.00831 2.75649 R3 2.59690 -0.00018 0.00000 -0.01673 -0.01673 2.58016 R4 2.74995 0.00093 0.00000 0.00819 0.00822 2.75817 R5 2.60181 -0.00378 0.00000 -0.03647 -0.03647 2.56535 R6 2.56263 -0.00117 0.00000 -0.00352 -0.00355 2.55907 R7 2.05960 -0.00003 0.00000 -0.00044 -0.00044 2.05916 R8 2.73463 0.00064 0.00000 0.00396 0.00390 2.73853 R9 2.05907 -0.00001 0.00000 0.00003 0.00003 2.05910 R10 2.56270 -0.00116 0.00000 -0.00340 -0.00343 2.55927 R11 2.05902 0.00000 0.00000 0.00029 0.00029 2.05930 R12 2.05901 0.00001 0.00000 0.00053 0.00053 2.05954 R13 2.04935 -0.00024 0.00000 -0.01045 -0.01045 2.03890 R14 2.04840 0.00010 0.00000 0.00122 0.00122 2.04962 R15 2.05615 -0.00016 0.00000 -0.00626 -0.00626 2.04988 R16 2.04235 0.00001 0.00000 0.00683 0.00683 2.04917 R17 4.51770 0.00201 0.00000 -0.05507 -0.05507 4.46263 R18 2.68842 0.00125 0.00000 0.00375 0.00375 2.69218 R19 2.68827 0.00120 0.00000 0.00142 0.00142 2.68969 A1 2.06295 -0.00131 0.00000 -0.00807 -0.00811 2.05484 A2 2.07338 0.00532 0.00000 0.02570 0.02538 2.09876 A3 2.13857 -0.00400 0.00000 -0.02187 -0.02206 2.11651 A4 2.05864 -0.00035 0.00000 0.00323 0.00309 2.06173 A5 2.08509 0.00281 0.00000 0.00735 0.00701 2.09210 A6 2.12864 -0.00252 0.00000 -0.01624 -0.01651 2.11213 A7 2.11687 0.00048 0.00000 0.00062 0.00056 2.11743 A8 2.04719 -0.00033 0.00000 -0.00527 -0.00539 2.04180 A9 2.11908 -0.00015 0.00000 0.00441 0.00428 2.12336 A10 2.10626 0.00015 0.00000 -0.00190 -0.00195 2.10430 A11 2.12028 0.00004 0.00000 0.00450 0.00451 2.12480 A12 2.05664 -0.00018 0.00000 -0.00258 -0.00257 2.05408 A13 2.10622 0.00017 0.00000 0.00029 0.00022 2.10645 A14 2.05635 -0.00018 0.00000 -0.00314 -0.00314 2.05321 A15 2.12061 0.00001 0.00000 0.00289 0.00289 2.12350 A16 2.11520 0.00086 0.00000 0.00533 0.00535 2.12055 A17 2.04728 -0.00052 0.00000 -0.00483 -0.00486 2.04241 A18 2.12068 -0.00034 0.00000 -0.00059 -0.00063 2.12005 A19 2.11118 0.00015 0.00000 0.01725 0.01673 2.12792 A20 2.17090 -0.00016 0.00000 -0.01376 -0.01428 2.15662 A21 1.95189 0.00031 0.00000 0.01440 0.01387 1.96576 A22 2.12231 0.00212 0.00000 0.06946 0.06864 2.19095 A23 2.14910 -0.00225 0.00000 -0.02452 -0.02439 2.12471 A24 1.56399 0.00728 0.00000 0.02337 0.02240 1.58639 A25 1.96727 -0.00033 0.00000 -0.05581 -0.05554 1.91172 A26 1.46600 -0.00286 0.00000 0.04765 0.04593 1.51192 A27 1.96107 -0.00306 0.00000 -0.01903 -0.01898 1.94209 A28 1.79419 0.00222 0.00000 0.04660 0.04670 1.84088 A29 2.06923 -0.00134 0.00000 -0.04782 -0.04773 2.02150 A30 2.26059 -0.00109 0.00000 -0.00594 -0.00582 2.25476 D1 -0.00509 0.00000 0.00000 -0.01004 -0.01006 -0.01515 D2 -2.99233 0.00062 0.00000 0.03151 0.03189 -2.96044 D3 3.00207 -0.00021 0.00000 -0.04597 -0.04644 2.95563 D4 0.01483 0.00041 0.00000 -0.00442 -0.00449 0.01034 D5 -0.01338 -0.00007 0.00000 -0.00966 -0.00952 -0.02290 D6 3.13669 0.00026 0.00000 0.00192 0.00207 3.13876 D7 -3.01520 -0.00063 0.00000 0.02376 0.02336 -2.99185 D8 0.13487 -0.00029 0.00000 0.03534 0.03495 0.16981 D9 0.60147 0.00004 0.00000 0.08319 0.08401 0.68548 D10 -2.87941 -0.00172 0.00000 0.03294 0.03301 -2.84640 D11 -0.84197 -0.00094 0.00000 0.01853 0.01787 -0.82411 D12 -2.68069 0.00009 0.00000 0.04696 0.04763 -2.63306 D13 0.12162 -0.00168 0.00000 -0.00329 -0.00337 0.11825 D14 2.15905 -0.00089 0.00000 -0.01769 -0.01851 2.14054 D15 0.01667 0.00014 0.00000 0.02745 0.02739 0.04406 D16 -3.13515 0.00007 0.00000 0.00082 0.00088 -3.13428 D17 2.99984 0.00001 0.00000 -0.01294 -0.01284 2.98699 D18 -0.15199 -0.00007 0.00000 -0.03956 -0.03935 -0.19134 D19 2.86659 0.00005 0.00000 -0.07476 -0.07478 2.79181 D20 -0.63439 0.00118 0.00000 -0.00850 -0.00840 -0.64279 D21 -0.11424 0.00047 0.00000 -0.03338 -0.03347 -0.14771 D22 2.66796 0.00160 0.00000 0.03289 0.03291 2.70087 D23 -0.01015 -0.00021 0.00000 -0.02496 -0.02484 -0.03499 D24 3.12953 -0.00008 0.00000 -0.01890 -0.01885 3.11068 D25 -3.14109 -0.00013 0.00000 0.00282 0.00298 -3.13811 D26 -0.00141 0.00000 0.00000 0.00888 0.00897 0.00756 D27 -0.00893 0.00013 0.00000 0.00439 0.00444 -0.00450 D28 3.12853 0.00013 0.00000 0.01642 0.01633 -3.13833 D29 3.13450 0.00000 0.00000 -0.00146 -0.00132 3.13318 D30 -0.01123 0.00001 0.00000 0.01057 0.01057 -0.00065 D31 0.02068 0.00002 0.00000 0.01315 0.01303 0.03371 D32 -3.12974 -0.00032 0.00000 0.00106 0.00090 -3.12884 D33 -3.11662 0.00002 0.00000 0.00069 0.00067 -3.11596 D34 0.01614 -0.00033 0.00000 -0.01140 -0.01146 0.00467 D35 2.86204 -0.00055 0.00000 -0.10934 -0.10883 2.75321 D36 -0.80193 -0.00110 0.00000 -0.11782 -0.11736 -0.91928 D37 0.73548 -0.00196 0.00000 -0.17288 -0.17341 0.56207 D38 -2.92849 -0.00251 0.00000 -0.18136 -0.18193 -3.11043 D39 -1.22144 -0.00029 0.00000 -0.13056 -0.13047 -1.35191 D40 1.39778 -0.00084 0.00000 -0.13904 -0.13899 1.25878 Item Value Threshold Converged? Maximum Force 0.007283 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.248766 0.001800 NO RMS Displacement 0.050883 0.001200 NO Predicted change in Energy=-1.204086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732201 0.733932 0.409011 2 6 0 0.734647 -0.722404 0.279383 3 6 0 1.945749 -1.366861 -0.218841 4 6 0 3.057721 -0.649333 -0.506133 5 6 0 3.060667 0.793055 -0.366167 6 6 0 1.951241 1.449519 0.049012 7 1 0 1.924737 -2.452092 -0.314704 8 1 0 3.974498 -1.126420 -0.851384 9 1 0 3.980204 1.323080 -0.613252 10 1 0 1.935722 2.534815 0.147452 11 6 0 -0.427884 -1.413523 0.396636 12 1 0 -0.539127 -2.413199 0.006266 13 1 0 -1.216628 -1.146745 1.091687 14 6 0 -0.432918 1.400238 0.659516 15 1 0 -1.219396 1.065660 1.327495 16 1 0 -0.525595 2.468288 0.496573 17 16 0 -1.539200 0.176539 -1.030299 18 8 0 -2.924633 0.247823 -0.706124 19 8 0 -0.913355 0.179528 -2.308643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462096 0.000000 3 C 2.506038 1.459562 0.000000 4 C 2.856388 2.453375 1.354202 0.000000 5 C 2.454822 2.850215 2.435156 1.449166 0.000000 6 C 1.458672 2.500084 2.829094 2.436732 1.354306 7 H 3.478025 2.181989 1.089660 2.137812 3.438600 8 H 3.944869 3.455213 2.138631 1.089628 2.180575 9 H 3.455668 3.938838 3.395636 2.180106 1.089736 10 H 2.181755 3.474113 3.918845 3.438728 2.136126 11 C 2.440802 1.357524 2.452575 3.680818 4.197719 12 H 3.418027 2.134451 2.705569 4.038699 4.835007 13 H 2.793014 2.155778 3.430243 4.590262 4.917664 14 C 1.365364 2.452207 3.753186 4.212368 3.691319 15 H 2.182290 2.848507 4.280941 4.959548 4.611046 16 H 2.144227 3.437426 4.618195 4.854393 4.051173 17 S 2.746191 2.773761 3.896848 4.699840 4.688278 18 O 3.853863 3.911891 5.154151 6.052556 6.019690 19 O 3.225036 3.198011 3.864333 4.439087 4.465700 6 7 8 9 10 6 C 0.000000 7 H 3.918618 0.000000 8 H 3.397019 2.499390 0.000000 9 H 2.138053 4.308828 2.461054 0.000000 10 H 1.089862 5.008289 4.308006 2.495372 0.000000 11 C 3.738729 2.668230 4.584860 5.285841 4.608482 12 H 4.596123 2.484987 4.771181 5.896434 5.534225 13 H 4.226483 3.681038 5.542898 6.001160 4.937892 14 C 2.461577 4.620400 5.300201 4.593641 2.675805 15 H 3.440176 4.995695 6.043944 5.555952 3.675009 16 H 2.715312 5.556297 5.915213 4.779690 2.486844 17 S 3.868924 4.406885 5.668384 5.652637 4.361611 18 O 5.078233 5.564094 7.036167 6.988675 5.438931 19 O 3.921393 4.353847 5.264998 5.303676 4.438132 11 12 13 14 15 11 C 0.000000 12 H 1.078941 0.000000 13 H 1.084612 1.800292 0.000000 14 C 2.826020 3.870441 2.699648 0.000000 15 H 2.763936 3.782971 2.224938 1.084752 0.000000 16 H 3.884327 4.906068 3.728291 1.084375 1.771767 17 S 2.408208 2.963335 2.521499 2.361520 2.540080 18 O 3.195294 3.644060 2.845035 3.066215 2.777102 19 O 3.176795 3.495866 3.662406 3.245138 3.755049 16 17 18 19 16 H 0.000000 17 S 2.934425 0.000000 18 O 3.483149 1.424638 0.000000 19 O 3.641156 1.423325 2.572542 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 0.631643 -0.753088 -0.629564 2 6 0 0.662668 0.707439 -0.689741 3 6 0 1.809781 1.395966 -0.106314 4 6 0 2.844996 0.708013 0.431194 5 6 0 2.821244 -0.740129 0.480226 6 6 0 1.762362 -1.430926 -0.005278 7 1 0 1.810420 2.484527 -0.155229 8 1 0 3.717572 1.214338 0.842941 9 1 0 3.677994 -1.245000 0.925881 10 1 0 1.725959 -2.519406 0.035753 11 6 0 -0.447868 1.392372 -1.064507 12 1 0 -0.581609 2.436273 -0.826815 13 1 0 -1.136675 1.046540 -1.827613 14 6 0 -0.506328 -1.431127 -0.960477 15 1 0 -1.177276 -1.177386 -1.774191 16 1 0 -0.656081 -2.466931 -0.676654 17 16 0 -1.803869 0.019839 0.376632 18 8 0 -3.129843 -0.075269 -0.135559 19 8 0 -1.368830 0.177581 1.722631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925789 0.7075652 0.6607850 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0711841899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 -0.039165 0.002007 0.002017 Ang= -4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501365257321E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 0.007379183 -0.001507256 0.001314958 2 6 0.011379088 0.005243190 -0.003261147 3 6 0.002383190 0.000990110 0.001037614 4 6 -0.000375612 -0.000573875 -0.000008354 5 6 -0.000247880 0.000458643 -0.000392796 6 6 0.000723540 0.000010371 -0.000930919 7 1 0.000040901 0.000019371 -0.000616611 8 1 -0.000149973 -0.000042731 -0.000070535 9 1 -0.000081212 0.000053968 0.000108589 10 1 0.000143322 0.000007305 0.000052219 11 6 -0.013050460 -0.005257064 0.002272374 12 1 0.000279206 -0.003562366 0.001339278 13 1 -0.001989692 -0.000148904 -0.000601706 14 6 -0.004328089 0.007425522 0.003216251 15 1 -0.001056327 -0.003879569 -0.002320703 16 1 0.001506977 0.001094016 -0.000337431 17 16 -0.002519458 -0.001221606 -0.000254535 18 8 0.000168558 -0.000352089 -0.000060691 19 8 -0.000205262 0.001242964 -0.000485856 ------------------------------------------------------------------- Cartesian Forces: Max 0.013050460 RMS 0.003183830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017466479 RMS 0.002355414 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05098 0.00492 0.00982 0.01187 0.01359 Eigenvalues --- 0.01853 0.01873 0.02409 0.02708 0.02991 Eigenvalues --- 0.03078 0.03551 0.03664 0.04345 0.05160 Eigenvalues --- 0.06614 0.08223 0.09201 0.09776 0.10911 Eigenvalues --- 0.10943 0.11041 0.11227 0.11395 0.12437 Eigenvalues --- 0.13904 0.15363 0.15632 0.16611 0.19140 Eigenvalues --- 0.19806 0.25446 0.25779 0.26180 0.26273 Eigenvalues --- 0.26579 0.27181 0.27767 0.28175 0.29490 Eigenvalues --- 0.33390 0.42902 0.46765 0.48781 0.50314 Eigenvalues --- 0.51700 0.53116 0.53630 0.58982 0.68440 Eigenvalues --- 0.79680 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 0.61589 0.30470 0.30232 -0.23989 -0.21089 A28 A27 D14 D36 A30 1 -0.20358 -0.17744 -0.15210 0.14616 0.14082 RFO step: Lambda0=1.115171880D-05 Lambda=-2.43023695D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06140874 RMS(Int)= 0.00316138 Iteration 2 RMS(Cart)= 0.00342242 RMS(Int)= 0.00021141 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00021123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76296 0.00328 0.00000 0.01626 0.01636 2.77932 R2 2.75649 0.00079 0.00000 -0.00574 -0.00576 2.75073 R3 2.58016 0.00755 0.00000 0.01530 0.01530 2.59546 R4 2.75817 0.00147 0.00000 -0.00129 -0.00118 2.75699 R5 2.56535 0.01747 0.00000 0.01585 0.01585 2.58120 R6 2.55907 -0.00054 0.00000 0.00243 0.00245 2.56152 R7 2.05916 0.00003 0.00000 0.00050 0.00050 2.05966 R8 2.73853 0.00003 0.00000 -0.00223 -0.00233 2.73620 R9 2.05910 -0.00009 0.00000 -0.00004 -0.00004 2.05906 R10 2.55927 -0.00060 0.00000 0.00384 0.00372 2.56299 R11 2.05930 -0.00007 0.00000 -0.00047 -0.00047 2.05883 R12 2.05954 0.00001 0.00000 -0.00017 -0.00017 2.05937 R13 2.03890 0.00279 0.00000 0.00383 0.00383 2.04273 R14 2.04962 0.00102 0.00000 -0.00756 -0.00756 2.04206 R15 2.04988 0.00053 0.00000 0.00682 0.00682 2.05670 R16 2.04917 0.00100 0.00000 -0.00190 -0.00190 2.04728 R17 4.46263 0.00194 0.00000 -0.04206 -0.04206 4.42057 R18 2.69218 -0.00020 0.00000 -0.00586 -0.00586 2.68631 R19 2.68969 0.00035 0.00000 -0.00708 -0.00708 2.68262 A1 2.05484 0.00026 0.00000 0.00646 0.00658 2.06142 A2 2.09876 0.00047 0.00000 -0.01774 -0.01792 2.08084 A3 2.11651 -0.00065 0.00000 0.00740 0.00716 2.12367 A4 2.06173 -0.00190 0.00000 -0.00986 -0.01015 2.05158 A5 2.09210 0.00189 0.00000 0.01499 0.01420 2.10630 A6 2.11213 0.00020 0.00000 0.00623 0.00542 2.11755 A7 2.11743 0.00096 0.00000 0.00440 0.00442 2.12185 A8 2.04180 -0.00022 0.00000 0.00419 0.00379 2.04558 A9 2.12336 -0.00072 0.00000 -0.00722 -0.00762 2.11574 A10 2.10430 0.00040 0.00000 0.00218 0.00225 2.10655 A11 2.12480 -0.00030 0.00000 -0.00435 -0.00438 2.12042 A12 2.05408 -0.00010 0.00000 0.00218 0.00214 2.05622 A13 2.10645 0.00001 0.00000 -0.00059 -0.00067 2.10578 A14 2.05321 0.00011 0.00000 0.00372 0.00375 2.05696 A15 2.12350 -0.00012 0.00000 -0.00310 -0.00307 2.12043 A16 2.12055 0.00029 0.00000 -0.00183 -0.00186 2.11869 A17 2.04241 -0.00002 0.00000 0.00388 0.00384 2.04626 A18 2.12005 -0.00027 0.00000 -0.00178 -0.00182 2.11823 A19 2.12792 -0.00065 0.00000 -0.00272 -0.00327 2.12464 A20 2.15662 0.00169 0.00000 0.02317 0.02262 2.17923 A21 1.96576 -0.00121 0.00000 -0.00599 -0.00655 1.95921 A22 2.19095 -0.00167 0.00000 -0.03000 -0.03026 2.16069 A23 2.12471 -0.00066 0.00000 -0.00251 -0.00260 2.12211 A24 1.58639 0.00511 0.00000 0.00990 0.00972 1.59611 A25 1.91172 0.00221 0.00000 0.04664 0.04633 1.95806 A26 1.51192 -0.00373 0.00000 -0.05587 -0.05629 1.45563 A27 1.94209 -0.00205 0.00000 -0.00239 -0.00240 1.93969 A28 1.84088 0.00053 0.00000 0.02594 0.02583 1.86671 A29 2.02150 -0.00107 0.00000 -0.07749 -0.07760 1.94390 A30 2.25476 -0.00003 0.00000 0.03542 0.03527 2.29004 D1 -0.01515 0.00042 0.00000 0.01718 0.01712 0.00196 D2 -2.96044 -0.00068 0.00000 -0.04744 -0.04742 -3.00787 D3 2.95563 0.00088 0.00000 -0.00718 -0.00713 2.94850 D4 0.01034 -0.00022 0.00000 -0.07180 -0.07167 -0.06134 D5 -0.02290 0.00016 0.00000 -0.00295 -0.00304 -0.02593 D6 3.13876 0.00014 0.00000 -0.01746 -0.01756 3.12120 D7 -2.99185 -0.00042 0.00000 0.02426 0.02442 -2.96742 D8 0.16981 -0.00045 0.00000 0.00975 0.00990 0.17971 D9 0.68548 -0.00188 0.00000 -0.06104 -0.06096 0.62452 D10 -2.84640 -0.00183 0.00000 -0.00345 -0.00350 -2.84989 D11 -0.82411 -0.00098 0.00000 -0.00028 -0.00049 -0.82460 D12 -2.63306 -0.00131 0.00000 -0.08648 -0.08628 -2.71934 D13 0.11825 -0.00126 0.00000 -0.02889 -0.02882 0.08943 D14 2.14054 -0.00041 0.00000 -0.02573 -0.02582 2.11472 D15 0.04406 -0.00074 0.00000 -0.02217 -0.02201 0.02205 D16 -3.13428 -0.00024 0.00000 0.01944 0.01976 -3.11452 D17 2.98699 0.00056 0.00000 0.04423 0.04399 3.03098 D18 -0.19134 0.00106 0.00000 0.08585 0.08576 -0.10559 D19 2.79181 0.00256 0.00000 0.09652 0.09675 2.88856 D20 -0.64279 0.00158 0.00000 0.15853 0.15885 -0.48394 D21 -0.14771 0.00166 0.00000 0.03179 0.03146 -0.11624 D22 2.70087 0.00068 0.00000 0.09380 0.09357 2.79444 D23 -0.03499 0.00046 0.00000 0.01211 0.01208 -0.02291 D24 3.11068 0.00038 0.00000 0.00855 0.00853 3.11922 D25 -3.13811 -0.00008 0.00000 -0.03172 -0.03161 3.11346 D26 0.00756 -0.00016 0.00000 -0.03527 -0.03516 -0.02760 D27 -0.00450 0.00009 0.00000 0.00275 0.00279 -0.00170 D28 -3.13833 -0.00020 0.00000 0.00044 0.00048 -3.13785 D29 3.13318 0.00016 0.00000 0.00615 0.00620 3.13937 D30 -0.00065 -0.00013 0.00000 0.00384 0.00388 0.00323 D31 0.03371 -0.00041 0.00000 -0.00735 -0.00730 0.02642 D32 -3.12884 -0.00038 0.00000 0.00787 0.00789 -3.12095 D33 -3.11596 -0.00011 0.00000 -0.00492 -0.00487 -3.12082 D34 0.00467 -0.00008 0.00000 0.01030 0.01032 0.01500 D35 2.75321 -0.00126 0.00000 -0.09298 -0.09292 2.66029 D36 -0.91928 -0.00201 0.00000 -0.09968 -0.09956 -1.01884 D37 0.56207 0.00064 0.00000 -0.06359 -0.06362 0.49845 D38 -3.11043 -0.00012 0.00000 -0.07029 -0.07026 3.10250 D39 -1.35191 -0.00011 0.00000 -0.09166 -0.09179 -1.44370 D40 1.25878 -0.00087 0.00000 -0.09836 -0.09843 1.16036 Item Value Threshold Converged? Maximum Force 0.017466 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.392863 0.001800 NO RMS Displacement 0.061308 0.001200 NO Predicted change in Energy=-1.384481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739018 0.737793 0.411302 2 6 0 0.725845 -0.726640 0.275716 3 6 0 1.940012 -1.369775 -0.214871 4 6 0 3.051962 -0.653808 -0.512072 5 6 0 3.060757 0.787821 -0.377400 6 6 0 1.955450 1.449406 0.046965 7 1 0 1.915537 -2.452463 -0.337851 8 1 0 3.964639 -1.137605 -0.858777 9 1 0 3.978181 1.317311 -0.632261 10 1 0 1.943126 2.535601 0.134336 11 6 0 -0.430106 -1.432576 0.452191 12 1 0 -0.520771 -2.462810 0.137729 13 1 0 -1.254189 -1.121758 1.078292 14 6 0 -0.440979 1.400053 0.646699 15 1 0 -1.244819 1.003867 1.264280 16 1 0 -0.533024 2.468237 0.491125 17 16 0 -1.519432 0.204470 -1.050262 18 8 0 -2.897404 0.147354 -0.705740 19 8 0 -0.875151 0.387422 -2.301918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470755 0.000000 3 C 2.505260 1.458938 0.000000 4 C 2.852873 2.456977 1.355496 0.000000 5 C 2.452556 2.858665 2.436742 1.447933 0.000000 6 C 1.455625 2.509866 2.831356 2.436877 1.356275 7 H 3.481833 2.184101 1.089925 2.134707 3.436937 8 H 3.941428 3.456262 2.137202 1.089607 2.180824 9 H 3.452108 3.947131 3.398349 2.181201 1.089486 10 H 2.181445 3.484821 3.920960 3.437978 2.136752 11 C 2.465568 1.365911 2.463002 3.696091 4.219540 12 H 3.450474 2.141817 2.715604 4.056988 4.864084 13 H 2.806363 2.172736 3.454954 4.614236 4.938045 14 C 1.373460 2.453962 3.752782 4.214468 3.699428 15 H 2.175770 2.802754 4.238540 4.936157 4.613001 16 H 2.149162 3.440696 4.620030 4.858569 4.061206 17 S 2.742480 2.768836 3.891514 4.682300 4.665959 18 O 3.849671 3.854226 5.093450 6.006191 6.001475 19 O 3.176454 3.232417 3.920287 4.439587 4.399485 6 7 8 9 10 6 C 0.000000 7 H 3.921002 0.000000 8 H 3.398504 2.489786 0.000000 9 H 2.137811 4.307247 2.465381 0.000000 10 H 1.089774 5.010440 4.308739 2.492660 0.000000 11 C 3.763098 2.677009 4.595588 5.307628 4.634619 12 H 4.630912 2.482313 4.782060 5.926447 5.572694 13 H 4.239847 3.717983 5.566745 6.021025 4.948752 14 C 2.470828 4.622163 5.302418 4.601257 2.689971 15 H 3.452837 4.949838 6.019280 5.565505 3.712947 16 H 2.725399 5.558412 5.920583 4.789321 2.502629 17 S 3.850789 4.400663 5.649147 5.624668 4.338980 18 O 5.080561 5.482590 6.982992 6.974803 5.462617 19 O 3.828494 4.439645 5.275598 5.216060 4.300312 11 12 13 14 15 11 C 0.000000 12 H 1.080967 0.000000 13 H 1.080612 1.794709 0.000000 14 C 2.839320 3.897067 2.684606 0.000000 15 H 2.694346 3.716344 2.133767 1.088360 0.000000 16 H 3.902365 4.943710 3.708491 1.083371 1.802444 17 S 2.474655 3.085941 2.521900 2.339264 2.464053 18 O 3.150324 3.629432 2.737439 3.071217 2.710283 19 O 3.331002 3.768459 3.721170 3.147740 3.637915 16 17 18 19 16 H 0.000000 17 S 2.910930 0.000000 18 O 3.522681 1.421537 0.000000 19 O 3.499704 1.419581 2.587455 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 0.628650 -0.662373 -0.723858 2 6 0 0.648383 0.802719 -0.596427 3 6 0 1.802434 1.407404 0.060097 4 6 0 2.834584 0.655782 0.515178 5 6 0 2.811203 -0.786362 0.387952 6 6 0 1.754750 -1.412708 -0.187445 7 1 0 1.799208 2.491280 0.174714 8 1 0 3.705226 1.110491 0.986840 9 1 0 3.663590 -1.345226 0.772771 10 1 0 1.716380 -2.498515 -0.272051 11 6 0 -0.444836 1.546854 -0.938257 12 1 0 -0.542659 2.582211 -0.643376 13 1 0 -1.181918 1.259599 -1.674406 14 6 0 -0.528609 -1.285219 -1.122864 15 1 0 -1.221744 -0.866553 -1.850058 16 1 0 -0.679781 -2.348225 -0.978434 17 16 0 -1.794461 -0.038754 0.399009 18 8 0 -3.106442 0.063276 -0.138636 19 8 0 -1.341843 -0.233474 1.730335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9659042 0.7117908 0.6657426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0795557943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997496 -0.070700 -0.001776 0.000732 Ang= -8.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.417800837823E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 -0.006245005 -0.000921728 -0.000647966 2 6 0.000093642 0.000587596 0.005125683 3 6 0.002871119 0.000906837 -0.002995906 4 6 -0.001987330 -0.002798098 0.001081081 5 6 -0.002150337 0.002922934 0.001313017 6 6 0.003402840 -0.000935167 -0.001790191 7 1 0.000043327 -0.000126866 0.000925075 8 1 -0.000025239 0.000142628 -0.000256243 9 1 0.000054250 -0.000114882 -0.000111645 10 1 0.000017849 0.000011122 0.000429461 11 6 0.004343565 0.000788265 -0.002057636 12 1 0.000192816 -0.001382526 0.000678059 13 1 -0.001338238 0.000201039 0.000936050 14 6 0.005909146 0.000652883 0.003800799 15 1 0.000384005 0.000714557 -0.000246946 16 1 0.000655219 0.000457438 0.001214507 17 16 -0.004410425 -0.001649594 -0.004396737 18 8 -0.001708057 0.000422111 -0.000501422 19 8 -0.000103149 0.000121449 -0.002499041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245005 RMS 0.002144726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011072434 RMS 0.002422762 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02820 -0.00452 0.01090 0.01205 0.01384 Eigenvalues --- 0.01544 0.01951 0.02437 0.02717 0.03003 Eigenvalues --- 0.03188 0.03487 0.04243 0.04408 0.05132 Eigenvalues --- 0.06598 0.08259 0.09309 0.09799 0.10840 Eigenvalues --- 0.10911 0.10993 0.11220 0.11363 0.12095 Eigenvalues --- 0.13899 0.15300 0.15666 0.16590 0.19110 Eigenvalues --- 0.19830 0.25432 0.25782 0.26228 0.26284 Eigenvalues --- 0.26589 0.27152 0.27751 0.28175 0.29304 Eigenvalues --- 0.33361 0.43105 0.46457 0.48816 0.50306 Eigenvalues --- 0.51798 0.53142 0.53636 0.59607 0.68498 Eigenvalues --- 0.79435 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D12 1 -0.49075 -0.43331 -0.31335 0.24374 0.22387 D11 A30 D14 D39 A27 1 0.19344 -0.17543 0.17357 0.17283 0.16799 RFO step: Lambda0=2.018606586D-03 Lambda=-4.60332149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08559725 RMS(Int)= 0.02233462 Iteration 2 RMS(Cart)= 0.02508486 RMS(Int)= 0.00105098 Iteration 3 RMS(Cart)= 0.00078183 RMS(Int)= 0.00075320 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00075320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77932 0.00071 0.00000 0.00106 0.00117 2.78049 R2 2.75073 0.00195 0.00000 -0.01553 -0.01545 2.73528 R3 2.59546 -0.00073 0.00000 0.00802 0.00802 2.60348 R4 2.75699 0.00154 0.00000 -0.01132 -0.01122 2.74577 R5 2.58120 -0.00256 0.00000 0.02375 0.02375 2.60495 R6 2.56152 -0.00309 0.00000 0.00969 0.00963 2.57114 R7 2.05966 0.00002 0.00000 -0.00094 -0.00094 2.05871 R8 2.73620 0.00061 0.00000 -0.00440 -0.00457 2.73163 R9 2.05906 0.00000 0.00000 0.00039 0.00039 2.05945 R10 2.56299 -0.00297 0.00000 0.00877 0.00870 2.57169 R11 2.05883 0.00002 0.00000 -0.00037 -0.00037 2.05846 R12 2.05937 0.00005 0.00000 -0.00219 -0.00219 2.05719 R13 2.04273 0.00110 0.00000 0.00598 0.00598 2.04871 R14 2.04206 0.00162 0.00000 -0.00042 -0.00042 2.04164 R15 2.05670 -0.00068 0.00000 0.01512 0.01512 2.07182 R16 2.04728 0.00022 0.00000 -0.00033 -0.00033 2.04694 R17 4.42057 0.00880 0.00000 -0.03602 -0.03602 4.38454 R18 2.68631 0.00152 0.00000 0.00251 0.00251 2.68883 R19 2.68262 0.00217 0.00000 0.00302 0.00302 2.68564 A1 2.06142 -0.00234 0.00000 0.02123 0.02033 2.08175 A2 2.08084 0.00913 0.00000 -0.05152 -0.05272 2.02812 A3 2.12367 -0.00648 0.00000 0.04385 0.04330 2.16697 A4 2.05158 0.00026 0.00000 -0.00645 -0.00723 2.04436 A5 2.10630 0.00277 0.00000 -0.02788 -0.02829 2.07801 A6 2.11755 -0.00301 0.00000 0.02566 0.02437 2.14192 A7 2.12185 0.00060 0.00000 -0.00658 -0.00672 2.11513 A8 2.04558 -0.00057 0.00000 0.00352 0.00357 2.04916 A9 2.11574 -0.00003 0.00000 0.00309 0.00315 2.11889 A10 2.10655 -0.00023 0.00000 0.00736 0.00694 2.11349 A11 2.12042 0.00025 0.00000 -0.00429 -0.00415 2.11627 A12 2.05622 -0.00002 0.00000 -0.00308 -0.00295 2.05327 A13 2.10578 0.00012 0.00000 0.00131 0.00081 2.10659 A14 2.05696 -0.00021 0.00000 -0.00050 -0.00043 2.05653 A15 2.12043 0.00009 0.00000 -0.00067 -0.00060 2.11984 A16 2.11869 0.00160 0.00000 -0.01582 -0.01614 2.10255 A17 2.04626 -0.00092 0.00000 0.00771 0.00766 2.05392 A18 2.11823 -0.00068 0.00000 0.00796 0.00785 2.12608 A19 2.12464 -0.00014 0.00000 -0.01440 -0.01542 2.10922 A20 2.17923 0.00027 0.00000 0.00559 0.00456 2.18380 A21 1.95921 -0.00029 0.00000 -0.00707 -0.00814 1.95107 A22 2.16069 0.00122 0.00000 -0.05321 -0.05378 2.10691 A23 2.12211 -0.00281 0.00000 0.05548 0.05398 2.17609 A24 1.59611 0.01107 0.00000 -0.00512 -0.00600 1.59011 A25 1.95806 0.00036 0.00000 -0.02602 -0.02694 1.93112 A26 1.45563 -0.00210 0.00000 0.01677 0.01697 1.47260 A27 1.93969 -0.00572 0.00000 0.04965 0.04823 1.98793 A28 1.86671 0.00009 0.00000 -0.08700 -0.08640 1.78031 A29 1.94390 0.00163 0.00000 0.13255 0.13310 2.07701 A30 2.29004 -0.00167 0.00000 -0.03540 -0.03467 2.25537 D1 0.00196 -0.00091 0.00000 -0.07389 -0.07393 -0.07197 D2 -3.00787 -0.00086 0.00000 -0.00264 -0.00379 -3.01166 D3 2.94850 0.00007 0.00000 0.00698 0.00536 2.95386 D4 -0.06134 0.00011 0.00000 0.07822 0.07550 0.01416 D5 -0.02593 0.00105 0.00000 0.06896 0.06907 0.04313 D6 3.12120 0.00122 0.00000 0.10051 0.10127 -3.06071 D7 -2.96742 -0.00180 0.00000 -0.00272 -0.00546 -2.97289 D8 0.17971 -0.00163 0.00000 0.02883 0.02675 0.20646 D9 0.62452 0.00036 0.00000 -0.04549 -0.04547 0.57905 D10 -2.84989 -0.00429 0.00000 -0.14045 -0.14057 -2.99047 D11 -0.82460 -0.00447 0.00000 -0.06525 -0.06438 -0.88898 D12 -2.71934 0.00194 0.00000 0.03523 0.03474 -2.68461 D13 0.08943 -0.00271 0.00000 -0.05974 -0.06037 0.02906 D14 2.11472 -0.00289 0.00000 0.01546 0.01582 2.13055 D15 0.02205 0.00028 0.00000 0.02186 0.02112 0.04317 D16 -3.11452 -0.00030 0.00000 0.01278 0.01270 -3.10182 D17 3.03098 0.00070 0.00000 -0.05416 -0.05611 2.97487 D18 -0.10559 0.00012 0.00000 -0.06325 -0.06452 -0.17011 D19 2.88856 0.00103 0.00000 0.06355 0.06325 2.95181 D20 -0.48394 0.00007 0.00000 -0.02745 -0.02749 -0.51143 D21 -0.11624 0.00081 0.00000 0.14016 0.14021 0.02397 D22 2.79444 -0.00016 0.00000 0.04917 0.04947 2.84391 D23 -0.02291 0.00024 0.00000 0.03873 0.03858 0.01567 D24 3.11922 -0.00005 0.00000 0.05735 0.05759 -3.10638 D25 3.11346 0.00085 0.00000 0.04818 0.04733 -3.12239 D26 -0.02760 0.00055 0.00000 0.06679 0.06634 0.03874 D27 -0.00170 -0.00012 0.00000 -0.04660 -0.04614 -0.04784 D28 -3.13785 -0.00040 0.00000 -0.07436 -0.07426 3.07107 D29 3.13937 0.00016 0.00000 -0.06455 -0.06448 3.07489 D30 0.00323 -0.00012 0.00000 -0.09231 -0.09260 -0.08938 D31 0.02642 -0.00051 0.00000 -0.00945 -0.00956 0.01686 D32 -3.12095 -0.00070 0.00000 -0.04231 -0.04313 3.11911 D33 -3.12082 -0.00023 0.00000 0.01934 0.01960 -3.10123 D34 0.01500 -0.00041 0.00000 -0.01352 -0.01397 0.00103 D35 2.66029 0.00022 0.00000 0.23961 0.23951 2.89981 D36 -1.01884 -0.00038 0.00000 0.23617 0.23579 -0.78304 D37 0.49845 0.00025 0.00000 0.29339 0.29368 0.79212 D38 3.10250 -0.00035 0.00000 0.28995 0.28996 -2.89073 D39 -1.44370 0.00079 0.00000 0.31378 0.31401 -1.12969 D40 1.16036 0.00019 0.00000 0.31034 0.31029 1.47065 Item Value Threshold Converged? Maximum Force 0.011072 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.578924 0.001800 NO RMS Displacement 0.103331 0.001200 NO Predicted change in Energy=-1.434414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750618 0.753863 0.382240 2 6 0 0.736955 -0.714576 0.290366 3 6 0 1.934290 -1.357533 -0.223638 4 6 0 3.036453 -0.632039 -0.555455 5 6 0 3.062609 0.803775 -0.390336 6 6 0 1.962433 1.472574 0.050472 7 1 0 1.915312 -2.441648 -0.329377 8 1 0 3.923420 -1.109412 -0.971503 9 1 0 3.994344 1.323940 -0.609088 10 1 0 1.968259 2.550717 0.201004 11 6 0 -0.456268 -1.384739 0.455613 12 1 0 -0.537649 -2.440589 0.223448 13 1 0 -1.282586 -1.042570 1.061711 14 6 0 -0.458343 1.357911 0.649831 15 1 0 -1.202920 0.863639 1.284897 16 1 0 -0.634674 2.426095 0.615149 17 16 0 -1.478294 0.180498 -1.069683 18 8 0 -2.858345 0.390923 -0.794491 19 8 0 -0.816961 0.081069 -2.323676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471373 0.000000 3 C 2.495227 1.452999 0.000000 4 C 2.832850 2.451514 1.360591 0.000000 5 C 2.438168 2.859618 2.443797 1.445514 0.000000 6 C 1.447450 2.518526 2.843490 2.439276 1.360879 7 H 3.474794 2.180684 1.089425 2.140737 3.442786 8 H 3.920598 3.449895 2.139511 1.089813 2.176933 9 H 3.439401 3.946537 3.403335 2.178597 1.089291 10 H 2.178114 3.490879 3.931398 3.441396 2.144549 11 C 2.456741 1.378480 2.485335 3.713209 4.229388 12 H 3.448096 2.146675 2.735577 4.080656 4.885129 13 H 2.796922 2.186572 3.478450 4.630104 4.939448 14 C 1.377703 2.419329 3.723073 4.198359 3.712966 15 H 2.154798 2.691276 4.129330 4.857596 4.583091 16 H 2.183951 3.442479 4.649621 4.919316 4.160868 17 S 2.721190 2.749221 3.837585 4.616014 4.633550 18 O 3.813271 3.914745 5.133451 5.987674 5.949074 19 O 3.198740 3.143394 3.748216 4.299295 4.394449 6 7 8 9 10 6 C 0.000000 7 H 3.932892 0.000000 8 H 3.399494 2.493929 0.000000 9 H 2.141443 4.310483 2.461214 0.000000 10 H 1.088616 5.020738 4.312073 2.503248 0.000000 11 C 3.765434 2.712500 4.614558 5.317752 4.629360 12 H 4.646846 2.514485 4.806359 5.950106 5.585088 13 H 4.228321 3.757538 5.589359 6.019795 4.921435 14 C 2.496504 4.585818 5.283584 4.627359 2.740917 15 H 3.451676 4.822258 5.938319 5.550731 3.751990 16 H 2.823654 5.575794 5.982767 4.913380 2.638618 17 S 3.842240 4.352041 5.554460 5.609757 4.371648 18 O 5.012368 5.570241 6.947998 6.918399 5.380690 19 O 3.911253 4.219792 5.071177 5.256729 4.497847 11 12 13 14 15 11 C 0.000000 12 H 1.084132 0.000000 13 H 1.080387 1.792226 0.000000 14 C 2.749519 3.823179 2.571251 0.000000 15 H 2.510061 3.533721 1.920883 1.096362 0.000000 16 H 3.818342 4.883386 3.556803 1.083196 1.792410 17 S 2.412681 3.070358 2.465165 2.320201 2.467096 18 O 3.238164 3.799906 2.825492 2.963300 2.699583 19 O 3.162774 3.595082 3.597252 3.255869 3.712571 16 17 18 19 16 H 0.000000 17 S 2.931393 0.000000 18 O 3.327721 1.422867 0.000000 19 O 3.764183 1.421177 2.569370 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 0.625648 -0.780435 -0.599787 2 6 0 0.653468 0.684403 -0.735490 3 6 0 1.786709 1.382479 -0.152687 4 6 0 2.801339 0.701939 0.446145 5 6 0 2.797706 -0.742281 0.507181 6 6 0 1.748953 -1.455852 0.014305 7 1 0 1.792960 2.469976 -0.217157 8 1 0 3.635751 1.225633 0.912185 9 1 0 3.667863 -1.235226 0.938904 10 1 0 1.736415 -2.544250 0.032141 11 6 0 -0.477407 1.337580 -1.176723 12 1 0 -0.552240 2.417775 -1.122666 13 1 0 -1.219264 0.916907 -1.839987 14 6 0 -0.553370 -1.401479 -0.949482 15 1 0 -1.179077 -1.001724 -1.756139 16 1 0 -0.772497 -2.448546 -0.779341 17 16 0 -1.767337 0.044208 0.399444 18 8 0 -3.099766 -0.186810 -0.043065 19 8 0 -1.291585 0.328561 1.708088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9715385 0.7198078 0.6762753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8681235355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996066 0.088564 -0.002949 -0.000539 Ang= 10.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751268008565E-02 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008728842 -0.004029334 0.006448783 2 6 -0.006455545 0.002847472 -0.001350564 3 6 0.005503304 0.001582825 -0.000502582 4 6 -0.004551276 -0.004376679 -0.000186856 5 6 -0.003701873 0.003951304 0.003151240 6 6 0.005737940 -0.003196517 -0.002086850 7 1 0.000082131 -0.000021995 -0.000271827 8 1 0.000366703 -0.000245450 0.001148921 9 1 -0.000300784 0.000173046 -0.000976715 10 1 -0.000372405 0.000200809 -0.001116024 11 6 0.011506437 -0.001791315 -0.001982001 12 1 -0.000617645 0.000895426 -0.001692903 13 1 -0.000277802 -0.000592385 0.003286451 14 6 0.004990596 0.002474773 0.005412130 15 1 -0.000754530 0.003511214 -0.001345249 16 1 0.002786812 -0.001199821 -0.003475948 17 16 -0.003551411 -0.000582142 -0.001663942 18 8 -0.002616566 -0.001141660 -0.000276667 19 8 0.000954756 0.001540429 -0.002519396 ------------------------------------------------------------------- Cartesian Forces: Max 0.011506437 RMS 0.003335396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016851022 RMS 0.003431334 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03081 0.00679 0.01014 0.01210 0.01415 Eigenvalues --- 0.01555 0.01946 0.02541 0.02718 0.03001 Eigenvalues --- 0.03191 0.03506 0.04245 0.04378 0.05125 Eigenvalues --- 0.06624 0.08366 0.09396 0.09834 0.10849 Eigenvalues --- 0.10910 0.11043 0.11220 0.11417 0.12117 Eigenvalues --- 0.14234 0.15351 0.15628 0.16616 0.19294 Eigenvalues --- 0.19886 0.25415 0.25782 0.26233 0.26284 Eigenvalues --- 0.26582 0.27152 0.27762 0.28175 0.29326 Eigenvalues --- 0.33111 0.43152 0.46484 0.48817 0.50309 Eigenvalues --- 0.51778 0.53170 0.53633 0.59648 0.68688 Eigenvalues --- 0.79340 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D12 1 0.52661 0.44883 0.33489 -0.29511 -0.21970 D11 A30 A28 A27 D14 1 -0.21888 0.17574 -0.16029 -0.14987 -0.14347 RFO step: Lambda0=7.651527733D-04 Lambda=-5.75292043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07035643 RMS(Int)= 0.00278067 Iteration 2 RMS(Cart)= 0.00364988 RMS(Int)= 0.00037592 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00037588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78049 0.00201 0.00000 -0.02401 -0.02395 2.75654 R2 2.73528 0.00257 0.00000 0.02022 0.02025 2.75554 R3 2.60348 -0.00032 0.00000 -0.00241 -0.00241 2.60107 R4 2.74577 0.00199 0.00000 0.01510 0.01514 2.76091 R5 2.60495 -0.00851 0.00000 -0.01195 -0.01195 2.59300 R6 2.57114 -0.00674 0.00000 -0.01867 -0.01870 2.55244 R7 2.05871 0.00005 0.00000 0.00104 0.00104 2.05976 R8 2.73163 -0.00021 0.00000 0.00973 0.00965 2.74127 R9 2.05945 -0.00003 0.00000 -0.00010 -0.00010 2.05934 R10 2.57169 -0.00557 0.00000 -0.01818 -0.01821 2.55347 R11 2.05846 0.00002 0.00000 0.00058 0.00058 2.05904 R12 2.05719 0.00004 0.00000 0.00240 0.00240 2.05959 R13 2.04871 -0.00046 0.00000 -0.00199 -0.00199 2.04672 R14 2.04164 0.00187 0.00000 0.00981 0.00981 2.05144 R15 2.07182 -0.00185 0.00000 -0.01332 -0.01332 2.05851 R16 2.04694 -0.00153 0.00000 0.00130 0.00130 2.04824 R17 4.38454 0.00569 0.00000 -0.02072 -0.02072 4.36382 R18 2.68883 0.00232 0.00000 0.00561 0.00561 2.69444 R19 2.68564 0.00256 0.00000 0.00847 0.00847 2.69410 A1 2.08175 -0.00530 0.00000 -0.01979 -0.02024 2.06151 A2 2.02812 0.01685 0.00000 0.05279 0.05192 2.08005 A3 2.16697 -0.01162 0.00000 -0.03936 -0.03963 2.12734 A4 2.04436 0.00039 0.00000 0.01125 0.01129 2.05564 A5 2.07801 0.00776 0.00000 0.01431 0.01439 2.09240 A6 2.14192 -0.00798 0.00000 -0.02654 -0.02669 2.11523 A7 2.11513 0.00180 0.00000 0.00407 0.00399 2.11912 A8 2.04916 -0.00072 0.00000 -0.00542 -0.00544 2.04372 A9 2.11889 -0.00108 0.00000 0.00130 0.00129 2.12018 A10 2.11349 -0.00078 0.00000 -0.00747 -0.00764 2.10584 A11 2.11627 0.00026 0.00000 0.00692 0.00701 2.12328 A12 2.05327 0.00053 0.00000 0.00055 0.00064 2.05391 A13 2.10659 0.00029 0.00000 -0.00162 -0.00182 2.10477 A14 2.05653 -0.00010 0.00000 -0.00196 -0.00193 2.05460 A15 2.11984 -0.00019 0.00000 0.00393 0.00396 2.12380 A16 2.10255 0.00360 0.00000 0.01572 0.01563 2.11818 A17 2.05392 -0.00177 0.00000 -0.01014 -0.01011 2.04381 A18 2.12608 -0.00180 0.00000 -0.00525 -0.00524 2.12084 A19 2.10922 0.00029 0.00000 0.00763 0.00753 2.11675 A20 2.18380 -0.00041 0.00000 -0.01036 -0.01045 2.17335 A21 1.95107 -0.00003 0.00000 -0.00410 -0.00421 1.94686 A22 2.10691 0.00357 0.00000 0.04190 0.04164 2.14855 A23 2.17609 -0.00471 0.00000 -0.04302 -0.04301 2.13308 A24 1.59011 0.00890 0.00000 0.01710 0.01667 1.60678 A25 1.93112 0.00059 0.00000 -0.00448 -0.00430 1.92681 A26 1.47260 -0.00125 0.00000 0.02309 0.02247 1.49507 A27 1.98793 -0.00583 0.00000 -0.01093 -0.01107 1.97686 A28 1.78031 0.00326 0.00000 0.06540 0.06558 1.84589 A29 2.07701 -0.00246 0.00000 -0.04863 -0.04846 2.02855 A30 2.25537 -0.00091 0.00000 -0.01946 -0.01923 2.23614 D1 -0.07197 0.00008 0.00000 0.03371 0.03356 -0.03841 D2 -3.01166 0.00013 0.00000 0.04206 0.04215 -2.96951 D3 2.95386 -0.00136 0.00000 -0.02664 -0.02799 2.92586 D4 0.01416 -0.00131 0.00000 -0.01829 -0.01940 -0.00524 D5 0.04313 0.00024 0.00000 -0.04558 -0.04527 -0.00214 D6 -3.06071 -0.00053 0.00000 -0.05515 -0.05452 -3.11524 D7 -2.97289 -0.00024 0.00000 0.01328 0.01154 -2.96134 D8 0.20646 -0.00102 0.00000 0.00372 0.00229 0.20875 D9 0.57905 0.00128 0.00000 0.10133 0.10185 0.68090 D10 -2.99047 -0.00011 0.00000 0.08464 0.08479 -2.90568 D11 -0.88898 -0.00241 0.00000 0.06602 0.06603 -0.82295 D12 -2.68461 0.00037 0.00000 0.03958 0.03964 -2.64496 D13 0.02906 -0.00102 0.00000 0.02289 0.02259 0.05165 D14 2.13055 -0.00332 0.00000 0.00427 0.00383 2.13437 D15 0.04317 -0.00014 0.00000 0.00336 0.00293 0.04610 D16 -3.10182 -0.00049 0.00000 -0.01261 -0.01270 -3.11451 D17 2.97487 0.00182 0.00000 0.00000 -0.00058 2.97430 D18 -0.17011 0.00147 0.00000 -0.01597 -0.01620 -0.18631 D19 2.95181 -0.00117 0.00000 -0.08699 -0.08709 2.86472 D20 -0.51143 -0.00176 0.00000 -0.11494 -0.11501 -0.62645 D21 0.02397 -0.00227 0.00000 -0.08309 -0.08301 -0.05905 D22 2.84391 -0.00286 0.00000 -0.11104 -0.11094 2.73297 D23 0.01567 0.00026 0.00000 -0.02830 -0.02820 -0.01252 D24 -3.10638 -0.00045 0.00000 -0.02825 -0.02808 -3.13446 D25 -3.12239 0.00063 0.00000 -0.01168 -0.01187 -3.13427 D26 0.03874 -0.00008 0.00000 -0.01163 -0.01175 0.02698 D27 -0.04784 -0.00002 0.00000 0.01726 0.01750 -0.03034 D28 3.07107 0.00033 0.00000 0.03452 0.03445 3.10552 D29 3.07489 0.00066 0.00000 0.01728 0.01746 3.09236 D30 -0.08938 0.00101 0.00000 0.03455 0.03441 -0.05496 D31 0.01686 -0.00031 0.00000 0.02044 0.02023 0.03709 D32 3.11911 0.00051 0.00000 0.03033 0.02982 -3.13426 D33 -3.10123 -0.00068 0.00000 0.00262 0.00268 -3.09854 D34 0.00103 0.00014 0.00000 0.01251 0.01226 0.01329 D35 2.89981 0.00085 0.00000 -0.11557 -0.11537 2.78444 D36 -0.78304 0.00063 0.00000 -0.12119 -0.12107 -0.90411 D37 0.79212 -0.00187 0.00000 -0.15510 -0.15527 0.63685 D38 -2.89073 -0.00209 0.00000 -0.16072 -0.16097 -3.05170 D39 -1.12969 -0.00163 0.00000 -0.15964 -0.15955 -1.28924 D40 1.47065 -0.00185 0.00000 -0.16526 -0.16525 1.30540 Item Value Threshold Converged? Maximum Force 0.016851 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.278382 0.001800 NO RMS Displacement 0.070039 0.001200 NO Predicted change in Energy=-3.080468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738916 0.736826 0.404121 2 6 0 0.737880 -0.717351 0.289347 3 6 0 1.946826 -1.361133 -0.219134 4 6 0 3.051005 -0.645155 -0.523334 5 6 0 3.063629 0.796995 -0.367320 6 6 0 1.959268 1.453061 0.051985 7 1 0 1.924779 -2.445746 -0.324855 8 1 0 3.952579 -1.120530 -0.909020 9 1 0 3.990433 1.323205 -0.593942 10 1 0 1.949992 2.536725 0.167923 11 6 0 -0.438892 -1.412111 0.413136 12 1 0 -0.520958 -2.441818 0.087514 13 1 0 -1.244563 -1.142205 1.088802 14 6 0 -0.449768 1.392964 0.630103 15 1 0 -1.223020 1.010953 1.295503 16 1 0 -0.549092 2.465824 0.512156 17 16 0 -1.524063 0.190292 -1.022785 18 8 0 -2.916452 0.292530 -0.733296 19 8 0 -0.889845 0.168573 -2.299420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458700 0.000000 3 C 2.499785 1.461013 0.000000 4 C 2.848824 2.452795 1.350693 0.000000 5 C 2.450108 2.851940 2.434487 1.450620 0.000000 6 C 1.458167 2.501763 2.827251 2.434212 1.351241 7 H 3.473679 2.184793 1.089976 2.133051 3.437173 8 H 3.937225 3.454407 2.134685 1.089758 2.181874 9 H 3.451424 3.939944 3.394477 2.182189 1.089596 10 H 2.182230 3.474618 3.917030 3.437212 2.133854 11 C 2.450560 1.372155 2.468606 3.693856 4.213896 12 H 3.433846 2.144574 2.711434 4.044756 4.852427 13 H 2.816689 2.179383 3.455950 4.614969 4.943815 14 C 1.376429 2.445415 3.748322 4.211859 3.700539 15 H 2.172303 2.800806 4.238967 4.931343 4.602837 16 H 2.158720 3.440719 4.627094 4.869407 4.075564 17 S 2.730538 2.768013 3.885853 4.677464 4.673825 18 O 3.853937 3.926805 5.162406 6.044326 6.012469 19 O 3.207009 3.183719 3.835922 4.398515 4.444984 6 7 8 9 10 6 C 0.000000 7 H 3.917128 0.000000 8 H 3.394140 2.491871 0.000000 9 H 2.135349 4.306312 2.464253 0.000000 10 H 1.089888 5.006844 4.306469 2.493285 0.000000 11 C 3.753773 2.683276 4.595447 5.302365 4.621710 12 H 4.617669 2.480261 4.769845 5.915439 5.558592 13 H 4.251462 3.707070 5.567948 6.026197 4.958601 14 C 2.478162 4.613688 5.297850 4.606358 2.698268 15 H 3.445105 4.948026 6.015809 5.554060 3.696947 16 H 2.743960 5.562746 5.928467 4.810023 2.523677 17 S 3.857890 4.396626 5.632478 5.645978 4.358049 18 O 5.073080 5.576961 7.015070 6.984752 5.434232 19 O 3.911069 4.319222 5.200392 5.297069 4.445290 11 12 13 14 15 11 C 0.000000 12 H 1.083079 0.000000 13 H 1.085577 1.793090 0.000000 14 C 2.813474 3.873631 2.696143 0.000000 15 H 2.695304 3.724748 2.163164 1.089315 0.000000 16 H 3.880764 4.926059 3.719418 1.083884 1.784506 17 S 2.409806 3.027703 2.512463 2.309236 2.477614 18 O 3.218448 3.726765 2.858972 3.025613 2.738588 19 O 3.171732 3.556357 3.650207 3.205449 3.707301 16 17 18 19 16 H 0.000000 17 S 2.912844 0.000000 18 O 3.446556 1.425834 0.000000 19 O 3.646702 1.425658 2.564224 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 0.629473 -0.744046 -0.636783 2 6 0 0.665403 0.713129 -0.692956 3 6 0 1.812649 1.389642 -0.092360 4 6 0 2.835473 0.694005 0.450125 5 6 0 2.817303 -0.756414 0.466067 6 6 0 1.760398 -1.436444 -0.030282 7 1 0 1.815546 2.479323 -0.117585 8 1 0 3.689941 1.194603 0.904943 9 1 0 3.682636 -1.269555 0.884521 10 1 0 1.728001 -2.525800 -0.019759 11 6 0 -0.455626 1.410797 -1.066268 12 1 0 -0.545336 2.473569 -0.877780 13 1 0 -1.166525 1.077431 -1.815914 14 6 0 -0.538299 -1.399278 -0.955431 15 1 0 -1.194713 -1.084972 -1.765949 16 1 0 -0.692586 -2.448054 -0.729447 17 16 0 -1.791650 0.013982 0.372867 18 8 0 -3.131621 -0.095126 -0.102081 19 8 0 -1.344779 0.176551 1.716883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9989278 0.7105342 0.6635150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2863194559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.023285 0.002939 0.000460 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471720112319E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.002504279 0.000760694 0.000246085 2 6 0.001731539 0.000019599 -0.003358396 3 6 -0.004207863 -0.001777764 0.002986956 4 6 0.003371538 0.003600171 -0.001744611 5 6 0.003636215 -0.003294560 -0.001021333 6 6 -0.004674919 0.001498078 0.002537190 7 1 -0.000344485 -0.000021089 -0.000285691 8 1 0.000373384 0.000038593 0.000740841 9 1 -0.000106180 -0.000045401 -0.000715993 10 1 -0.000284588 0.000081481 -0.000254379 11 6 -0.002465715 0.000191029 0.000976397 12 1 -0.000098424 -0.000133747 -0.000599476 13 1 0.000459275 0.000241940 -0.000464045 14 6 -0.000160298 0.001003061 0.003294307 15 1 -0.000437240 -0.000355962 -0.000966896 16 1 0.001141347 -0.000081491 -0.002000664 17 16 -0.000013635 -0.002717576 -0.000136464 18 8 0.000061690 -0.000542462 0.000243990 19 8 -0.000485920 0.001535408 0.000522181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674919 RMS 0.001740092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691080 RMS 0.001114822 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05310 0.00647 0.01127 0.01224 0.01418 Eigenvalues --- 0.01627 0.01945 0.02549 0.02723 0.03005 Eigenvalues --- 0.03239 0.03576 0.04181 0.04362 0.05224 Eigenvalues --- 0.06633 0.08415 0.09487 0.10008 0.10852 Eigenvalues --- 0.10911 0.11060 0.11220 0.11465 0.12119 Eigenvalues --- 0.14201 0.15318 0.15629 0.16571 0.19422 Eigenvalues --- 0.20156 0.25448 0.25788 0.26247 0.26357 Eigenvalues --- 0.26585 0.27158 0.27760 0.28175 0.29482 Eigenvalues --- 0.33149 0.43168 0.46380 0.48829 0.50308 Eigenvalues --- 0.51735 0.53176 0.53633 0.59837 0.68829 Eigenvalues --- 0.79626 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.54314 -0.41127 -0.30914 0.28078 0.24103 A28 D12 A30 A27 D14 1 0.19095 0.18760 -0.17043 0.14855 0.14786 RFO step: Lambda0=9.897666877D-05 Lambda=-1.36594967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04959937 RMS(Int)= 0.00238742 Iteration 2 RMS(Cart)= 0.00248212 RMS(Int)= 0.00009808 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00009799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75654 -0.00095 0.00000 0.01269 0.01271 2.76925 R2 2.75554 -0.00171 0.00000 -0.01006 -0.01006 2.74547 R3 2.60107 -0.00049 0.00000 -0.00651 -0.00651 2.59456 R4 2.76091 -0.00155 0.00000 -0.01144 -0.01142 2.74950 R5 2.59300 0.00165 0.00000 -0.00232 -0.00232 2.59067 R6 2.55244 0.00469 0.00000 0.01721 0.01722 2.56966 R7 2.05976 0.00006 0.00000 -0.00077 -0.00077 2.05898 R8 2.74127 -0.00107 0.00000 -0.01038 -0.01039 2.73088 R9 2.05934 0.00003 0.00000 -0.00050 -0.00050 2.05884 R10 2.55347 0.00449 0.00000 0.01647 0.01644 2.56992 R11 2.05904 0.00004 0.00000 -0.00031 -0.00031 2.05873 R12 2.05959 0.00006 0.00000 -0.00047 -0.00047 2.05912 R13 2.04672 0.00031 0.00000 0.00092 0.00092 2.04765 R14 2.05144 -0.00057 0.00000 -0.00280 -0.00280 2.04864 R15 2.05851 -0.00016 0.00000 -0.00505 -0.00505 2.05345 R16 2.04824 0.00003 0.00000 0.00010 0.00010 2.04835 R17 4.36382 0.00065 0.00000 0.05307 0.05307 4.41689 R18 2.69444 -0.00005 0.00000 -0.00228 -0.00228 2.69215 R19 2.69410 -0.00071 0.00000 -0.00352 -0.00352 2.69058 A1 2.06151 0.00124 0.00000 0.00097 0.00097 2.06248 A2 2.08005 -0.00339 0.00000 0.00119 0.00120 2.08125 A3 2.12734 0.00209 0.00000 -0.00262 -0.00262 2.12472 A4 2.05564 0.00060 0.00000 0.00237 0.00214 2.05778 A5 2.09240 -0.00221 0.00000 0.00009 -0.00019 2.09221 A6 2.11523 0.00163 0.00000 0.00528 0.00503 2.12027 A7 2.11912 -0.00044 0.00000 -0.00200 -0.00199 2.11713 A8 2.04372 -0.00002 0.00000 0.00403 0.00403 2.04775 A9 2.12018 0.00047 0.00000 -0.00203 -0.00203 2.11815 A10 2.10584 -0.00035 0.00000 0.00071 0.00065 2.10649 A11 2.12328 0.00034 0.00000 -0.00430 -0.00430 2.11897 A12 2.05391 0.00001 0.00000 0.00379 0.00379 2.05770 A13 2.10477 -0.00039 0.00000 0.00081 0.00073 2.10549 A14 2.05460 0.00003 0.00000 0.00357 0.00358 2.05818 A15 2.12380 0.00036 0.00000 -0.00432 -0.00431 2.11949 A16 2.11818 -0.00063 0.00000 -0.00164 -0.00171 2.11646 A17 2.04381 0.00013 0.00000 0.00533 0.00533 2.04915 A18 2.12084 0.00050 0.00000 -0.00340 -0.00340 2.11744 A19 2.11675 0.00014 0.00000 0.00207 0.00193 2.11869 A20 2.17335 -0.00029 0.00000 -0.00036 -0.00050 2.17284 A21 1.94686 0.00031 0.00000 0.00725 0.00710 1.95397 A22 2.14855 -0.00019 0.00000 0.01465 0.01450 2.16305 A23 2.13308 -0.00007 0.00000 -0.01709 -0.01737 2.11571 A24 1.60678 -0.00111 0.00000 0.01240 0.01236 1.61915 A25 1.92681 0.00080 0.00000 0.02062 0.02007 1.94688 A26 1.49507 -0.00126 0.00000 -0.02454 -0.02459 1.47048 A27 1.97686 0.00110 0.00000 -0.03010 -0.03021 1.94664 A28 1.84589 0.00056 0.00000 0.03172 0.03173 1.87762 A29 2.02855 -0.00162 0.00000 -0.05851 -0.05849 1.97005 A30 2.23614 0.00038 0.00000 0.01517 0.01519 2.25132 D1 -0.03841 0.00084 0.00000 0.02875 0.02876 -0.00965 D2 -2.96951 0.00054 0.00000 -0.01231 -0.01224 -2.98175 D3 2.92586 0.00068 0.00000 0.02571 0.02571 2.95157 D4 -0.00524 0.00038 0.00000 -0.01535 -0.01530 -0.02053 D5 -0.00214 -0.00064 0.00000 -0.01578 -0.01575 -0.01789 D6 -3.11524 -0.00069 0.00000 -0.02684 -0.02683 3.14112 D7 -2.96134 0.00011 0.00000 -0.01308 -0.01303 -2.97438 D8 0.20875 0.00006 0.00000 -0.02413 -0.02412 0.18463 D9 0.68090 -0.00015 0.00000 -0.00932 -0.00938 0.67152 D10 -2.90568 0.00157 0.00000 0.04708 0.04708 -2.85859 D11 -0.82295 0.00208 0.00000 0.01202 0.01208 -0.81087 D12 -2.64496 -0.00043 0.00000 -0.01209 -0.01215 -2.65711 D13 0.05165 0.00128 0.00000 0.04431 0.04431 0.09596 D14 2.13437 0.00179 0.00000 0.00925 0.00931 2.14369 D15 0.04610 -0.00049 0.00000 -0.01783 -0.01782 0.02828 D16 -3.11451 -0.00009 0.00000 -0.01740 -0.01740 -3.13191 D17 2.97430 -0.00068 0.00000 0.02314 0.02321 2.99751 D18 -0.18631 -0.00028 0.00000 0.02356 0.02363 -0.16268 D19 2.86472 -0.00034 0.00000 -0.00232 -0.00232 2.86240 D20 -0.62645 0.00028 0.00000 0.03193 0.03196 -0.59449 D21 -0.05905 -0.00051 0.00000 -0.04442 -0.04445 -0.10350 D22 2.73297 0.00012 0.00000 -0.01018 -0.01017 2.72280 D23 -0.01252 -0.00011 0.00000 -0.00720 -0.00718 -0.01970 D24 -3.13446 -0.00008 0.00000 -0.01970 -0.01967 3.12906 D25 -3.13427 -0.00052 0.00000 -0.00771 -0.00768 3.14124 D26 0.02698 -0.00050 0.00000 -0.02021 -0.02017 0.00681 D27 -0.03034 0.00038 0.00000 0.02151 0.02149 -0.00885 D28 3.10552 0.00054 0.00000 0.03423 0.03424 3.13977 D29 3.09236 0.00036 0.00000 0.03344 0.03347 3.12582 D30 -0.05496 0.00052 0.00000 0.04616 0.04621 -0.00875 D31 0.03709 0.00002 0.00000 -0.00941 -0.00941 0.02769 D32 -3.13426 0.00007 0.00000 0.00227 0.00226 -3.13200 D33 -3.09854 -0.00014 0.00000 -0.02267 -0.02263 -3.12118 D34 0.01329 -0.00009 0.00000 -0.01099 -0.01097 0.00232 D35 2.78444 -0.00037 0.00000 -0.10187 -0.10192 2.68252 D36 -0.90411 -0.00110 0.00000 -0.10963 -0.10968 -1.01379 D37 0.63685 -0.00026 0.00000 -0.11589 -0.11571 0.52115 D38 -3.05170 -0.00100 0.00000 -0.12365 -0.12347 3.10802 D39 -1.28924 -0.00068 0.00000 -0.12547 -0.12560 -1.41483 D40 1.30540 -0.00141 0.00000 -0.13323 -0.13336 1.17204 Item Value Threshold Converged? Maximum Force 0.004691 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.301615 0.001800 NO RMS Displacement 0.049775 0.001200 NO Predicted change in Energy=-7.109085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746392 0.737267 0.398582 2 6 0 0.739968 -0.722601 0.271243 3 6 0 1.951541 -1.369522 -0.208891 4 6 0 3.068504 -0.650642 -0.499873 5 6 0 3.076416 0.787923 -0.362621 6 6 0 1.963148 1.450785 0.050526 7 1 0 1.933384 -2.454347 -0.308803 8 1 0 3.980294 -1.134478 -0.848493 9 1 0 3.996100 1.318641 -0.606302 10 1 0 1.954006 2.535891 0.149391 11 6 0 -0.435623 -1.414722 0.406856 12 1 0 -0.527996 -2.441294 0.072586 13 1 0 -1.240782 -1.132209 1.075559 14 6 0 -0.436142 1.395714 0.629121 15 1 0 -1.221797 1.021706 1.280007 16 1 0 -0.523578 2.464818 0.473259 17 16 0 -1.560740 0.192149 -1.029119 18 8 0 -2.942152 0.168642 -0.681691 19 8 0 -0.962288 0.328181 -2.313854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465425 0.000000 3 C 2.501993 1.454972 0.000000 4 C 2.850564 2.453952 1.359804 0.000000 5 C 2.451735 2.853499 2.437939 1.445119 0.000000 6 C 1.452841 2.503696 2.832237 2.437365 1.359942 7 H 3.477893 2.181659 1.089567 2.139710 3.438275 8 H 3.939130 3.452993 2.140134 1.089492 2.179150 9 H 3.450853 3.941973 3.400644 2.179412 1.089431 10 H 2.180706 3.479441 3.921814 3.437680 2.139475 11 C 2.455257 1.370926 2.465713 3.699309 4.216415 12 H 3.439998 2.145018 2.715885 4.058197 4.858913 13 H 2.811067 2.176712 3.449211 4.613442 4.938974 14 C 1.372985 2.449198 3.748309 4.212451 3.700138 15 H 2.175220 2.812247 4.243213 4.936740 4.607332 16 H 2.145422 3.434676 4.614510 4.853466 4.058402 17 S 2.767370 2.796599 3.930357 4.735008 4.722539 18 O 3.885316 3.906457 5.151477 6.068959 6.058751 19 O 3.231755 3.268722 3.975357 4.527240 4.508858 6 7 8 9 10 6 C 0.000000 7 H 3.921742 0.000000 8 H 3.400103 2.494626 0.000000 9 H 2.140509 4.310306 2.465097 0.000000 10 H 1.089639 5.011271 4.309667 2.494577 0.000000 11 C 3.753959 2.684247 4.599430 5.304520 4.624280 12 H 4.621100 2.490787 4.783391 5.921608 5.562248 13 H 4.241193 3.706729 5.564316 6.021649 4.951708 14 C 2.468683 4.617068 5.300011 4.601844 2.691273 15 H 3.440872 4.956049 6.020082 5.556327 3.695507 16 H 2.718597 5.553959 5.914966 4.786090 2.499674 17 S 3.894558 4.442038 5.700493 5.685616 4.385824 18 O 5.122694 5.548870 7.046005 7.033314 5.501539 19 O 3.925392 4.488609 5.358710 5.336886 4.409800 11 12 13 14 15 11 C 0.000000 12 H 1.083567 0.000000 13 H 1.084094 1.796586 0.000000 14 C 2.819212 3.878247 2.690194 0.000000 15 H 2.704929 3.732505 2.163679 1.086641 0.000000 16 H 3.881105 4.922447 3.716954 1.083938 1.794692 17 S 2.431038 3.035677 2.507183 2.337317 2.476915 18 O 3.158269 3.634397 2.770343 3.082859 2.745105 19 O 3.273736 3.681534 3.701137 3.174517 3.669353 16 17 18 19 16 H 0.000000 17 S 2.915110 0.000000 18 O 3.529282 1.424625 0.000000 19 O 3.539164 1.423796 2.570849 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 0.650269 -0.692646 -0.677292 2 6 0 0.673440 0.771333 -0.616463 3 6 0 1.823549 1.408805 0.006291 4 6 0 2.862581 0.675881 0.488267 5 6 0 2.843013 -0.767343 0.416922 6 6 0 1.779928 -1.420070 -0.124596 7 1 0 1.826768 2.497289 0.054767 8 1 0 3.729852 1.151999 0.944499 9 1 0 3.699948 -1.309519 0.815128 10 1 0 1.749552 -2.508071 -0.176005 11 6 0 -0.446889 1.486557 -0.952252 12 1 0 -0.552824 2.530108 -0.680412 13 1 0 -1.155875 1.193249 -1.718130 14 6 0 -0.507543 -1.330354 -1.048622 15 1 0 -1.178265 -0.967778 -1.822868 16 1 0 -0.651611 -2.388056 -0.860389 17 16 0 -1.819707 -0.019321 0.373512 18 8 0 -3.134943 0.023456 -0.172273 19 8 0 -1.417848 -0.108841 1.736483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977974 0.6986135 0.6530801 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 337.4744025709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 -0.042879 0.003720 -0.001088 Ang= -4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.419057701623E-02 A.U. after 17 cycles NFock= 16 Conv=0.90D-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 -0.001635992 -0.003660318 -0.000125762 2 6 -0.002262780 0.001985977 0.001158983 3 6 0.006165766 0.002615042 -0.001741404 4 6 -0.004431341 -0.004534505 0.000886236 5 6 -0.004275779 0.004097914 0.001407815 6 6 0.006080605 -0.002023279 -0.002445969 7 1 0.000013845 0.000059946 -0.000131370 8 1 0.000041580 0.000001856 0.000226584 9 1 -0.000008969 -0.000037830 0.000078713 10 1 -0.000024609 -0.000047826 -0.000003032 11 6 0.000972487 -0.000388826 -0.000509066 12 1 0.000089176 -0.000034732 0.000340129 13 1 -0.000306167 0.000237496 -0.000353849 14 6 0.000048150 0.002999705 0.002488773 15 1 -0.000387266 -0.000463872 -0.000503091 16 1 0.000266265 0.000494063 0.000182596 17 16 0.000212665 -0.001557423 -0.001383600 18 8 -0.000248487 0.000188480 0.000178320 19 8 -0.000309150 0.000068132 0.000248993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165766 RMS 0.001974198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005585349 RMS 0.000981574 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04180 0.00352 0.01203 0.01313 0.01398 Eigenvalues --- 0.01618 0.01979 0.02526 0.02721 0.03015 Eigenvalues --- 0.03221 0.03515 0.03944 0.04616 0.05272 Eigenvalues --- 0.06514 0.08382 0.09633 0.10002 0.10787 Eigenvalues --- 0.10911 0.11014 0.11208 0.11390 0.12054 Eigenvalues --- 0.14216 0.15337 0.15653 0.16609 0.19439 Eigenvalues --- 0.20632 0.25455 0.25789 0.26246 0.26392 Eigenvalues --- 0.26598 0.27152 0.27760 0.28175 0.29500 Eigenvalues --- 0.32823 0.43285 0.46635 0.48853 0.50324 Eigenvalues --- 0.51791 0.53185 0.53637 0.60328 0.68899 Eigenvalues --- 0.79542 Eigenvectors required to have negative eigenvalues: D20 R17 D22 D9 D11 1 -0.46530 -0.45180 -0.36276 0.26124 0.24648 A30 D12 A28 A27 D14 1 -0.19597 0.19019 0.18898 0.18453 0.17543 RFO step: Lambda0=2.570673822D-05 Lambda=-5.91326530D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03222224 RMS(Int)= 0.00081290 Iteration 2 RMS(Cart)= 0.00093644 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76925 -0.00130 0.00000 -0.02056 -0.02054 2.74871 R2 2.74547 0.00209 0.00000 0.02187 0.02187 2.76734 R3 2.59456 0.00139 0.00000 0.00442 0.00442 2.59899 R4 2.74950 0.00189 0.00000 0.02068 0.02069 2.77019 R5 2.59067 -0.00061 0.00000 -0.00758 -0.00758 2.58309 R6 2.56966 -0.00559 0.00000 -0.02744 -0.02744 2.54222 R7 2.05898 -0.00005 0.00000 0.00105 0.00105 2.06003 R8 2.73088 0.00136 0.00000 0.01873 0.01871 2.74959 R9 2.05884 -0.00004 0.00000 0.00047 0.00047 2.05931 R10 2.56992 -0.00520 0.00000 -0.02658 -0.02659 2.54333 R11 2.05873 -0.00004 0.00000 0.00049 0.00049 2.05922 R12 2.05912 -0.00005 0.00000 0.00109 0.00109 2.06021 R13 2.04765 -0.00008 0.00000 0.00106 0.00106 2.04871 R14 2.04864 0.00007 0.00000 0.00117 0.00117 2.04981 R15 2.05345 0.00014 0.00000 -0.00322 -0.00322 2.05024 R16 2.04835 0.00044 0.00000 0.00180 0.00180 2.05014 R17 4.41689 0.00151 0.00000 0.02585 0.02585 4.44274 R18 2.69215 0.00028 0.00000 0.00136 0.00136 2.69351 R19 2.69058 -0.00035 0.00000 -0.00126 -0.00126 2.68932 A1 2.06248 -0.00098 0.00000 -0.00542 -0.00546 2.05702 A2 2.08125 0.00141 0.00000 0.01683 0.01681 2.09806 A3 2.12472 -0.00042 0.00000 -0.01274 -0.01271 2.11200 A4 2.05778 -0.00057 0.00000 -0.00051 -0.00059 2.05720 A5 2.09221 0.00107 0.00000 0.00969 0.00966 2.10187 A6 2.12027 -0.00051 0.00000 -0.00604 -0.00612 2.11415 A7 2.11713 0.00057 0.00000 0.00381 0.00377 2.12090 A8 2.04775 -0.00023 0.00000 -0.00963 -0.00963 2.03812 A9 2.11815 -0.00034 0.00000 0.00567 0.00568 2.12383 A10 2.10649 0.00017 0.00000 -0.00205 -0.00212 2.10437 A11 2.11897 -0.00008 0.00000 0.00881 0.00883 2.12780 A12 2.05770 -0.00009 0.00000 -0.00671 -0.00669 2.05101 A13 2.10549 0.00026 0.00000 -0.00075 -0.00083 2.10466 A14 2.05818 -0.00014 0.00000 -0.00714 -0.00710 2.05108 A15 2.11949 -0.00012 0.00000 0.00787 0.00791 2.12740 A16 2.11646 0.00055 0.00000 0.00502 0.00495 2.12142 A17 2.04915 -0.00030 0.00000 -0.00993 -0.00990 2.03924 A18 2.11744 -0.00025 0.00000 0.00498 0.00501 2.12245 A19 2.11869 -0.00002 0.00000 0.00118 0.00111 2.11979 A20 2.17284 0.00011 0.00000 0.00334 0.00326 2.17610 A21 1.95397 -0.00006 0.00000 -0.01090 -0.01098 1.94298 A22 2.16305 -0.00006 0.00000 0.00735 0.00722 2.17028 A23 2.11571 0.00014 0.00000 -0.01280 -0.01283 2.10288 A24 1.61915 -0.00117 0.00000 -0.01203 -0.01204 1.60711 A25 1.94688 0.00011 0.00000 0.01240 0.01237 1.95925 A26 1.47048 -0.00018 0.00000 -0.00954 -0.00947 1.46101 A27 1.94664 0.00094 0.00000 0.00636 0.00624 1.95289 A28 1.87762 -0.00050 0.00000 0.02771 0.02772 1.90534 A29 1.97005 0.00025 0.00000 -0.03245 -0.03244 1.93761 A30 2.25132 0.00005 0.00000 -0.00662 -0.00662 2.24471 D1 -0.00965 0.00021 0.00000 0.02386 0.02385 0.01420 D2 -2.98175 0.00033 0.00000 0.00404 0.00394 -2.97781 D3 2.95157 0.00023 0.00000 0.01437 0.01432 2.96589 D4 -0.02053 0.00035 0.00000 -0.00545 -0.00559 -0.02612 D5 -0.01789 -0.00010 0.00000 -0.01726 -0.01727 -0.03516 D6 3.14112 0.00001 0.00000 -0.02197 -0.02194 3.11918 D7 -2.97438 -0.00031 0.00000 -0.01075 -0.01088 -2.98525 D8 0.18463 -0.00021 0.00000 -0.01546 -0.01554 0.16908 D9 0.67152 -0.00055 0.00000 0.00269 0.00266 0.67418 D10 -2.85859 0.00007 0.00000 0.02776 0.02772 -2.83088 D11 -0.81087 0.00045 0.00000 0.02234 0.02243 -0.78844 D12 -2.65711 -0.00058 0.00000 -0.00622 -0.00627 -2.66338 D13 0.09596 0.00004 0.00000 0.01885 0.01879 0.11475 D14 2.14369 0.00042 0.00000 0.01343 0.01350 2.15719 D15 0.02828 -0.00014 0.00000 -0.00795 -0.00799 0.02028 D16 -3.13191 -0.00005 0.00000 -0.01680 -0.01678 3.13449 D17 2.99751 -0.00011 0.00000 0.01383 0.01368 3.01119 D18 -0.16268 -0.00002 0.00000 0.00497 0.00489 -0.15779 D19 2.86240 0.00023 0.00000 0.00019 0.00018 2.86258 D20 -0.59449 0.00038 0.00000 -0.02773 -0.02771 -0.62220 D21 -0.10350 0.00036 0.00000 -0.02099 -0.02100 -0.12450 D22 2.72280 0.00050 0.00000 -0.04890 -0.04889 2.67391 D23 -0.01970 -0.00005 0.00000 -0.01528 -0.01532 -0.03502 D24 3.12906 -0.00007 0.00000 -0.02319 -0.02323 3.10583 D25 3.14124 -0.00014 0.00000 -0.00591 -0.00593 3.13531 D26 0.00681 -0.00016 0.00000 -0.01381 -0.01384 -0.00703 D27 -0.00885 0.00014 0.00000 0.02275 0.02278 0.01393 D28 3.13977 -0.00002 0.00000 0.02533 0.02534 -3.11808 D29 3.12582 0.00017 0.00000 0.03045 0.03042 -3.12695 D30 -0.00875 0.00000 0.00000 0.03302 0.03297 0.02422 D31 0.02769 -0.00007 0.00000 -0.00576 -0.00578 0.02191 D32 -3.13200 -0.00018 0.00000 -0.00101 -0.00103 -3.13303 D33 -3.12118 0.00011 0.00000 -0.00849 -0.00851 -3.12969 D34 0.00232 0.00000 0.00000 -0.00374 -0.00377 -0.00145 D35 2.68252 0.00015 0.00000 -0.06333 -0.06327 2.61926 D36 -1.01379 -0.00011 0.00000 -0.07970 -0.07964 -1.09343 D37 0.52115 0.00011 0.00000 -0.07187 -0.07191 0.44924 D38 3.10802 -0.00015 0.00000 -0.08824 -0.08829 3.01973 D39 -1.41483 0.00003 0.00000 -0.08182 -0.08183 -1.49667 D40 1.17204 -0.00023 0.00000 -0.09819 -0.09821 1.07383 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.157644 0.001800 NO RMS Displacement 0.032394 0.001200 NO Predicted change in Energy=-3.005160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741707 0.732136 0.396888 2 6 0 0.731126 -0.715668 0.257322 3 6 0 1.957632 -1.367942 -0.210816 4 6 0 3.069987 -0.661826 -0.482571 5 6 0 3.074687 0.787987 -0.359676 6 6 0 1.971175 1.444744 0.043189 7 1 0 1.932108 -2.453910 -0.302402 8 1 0 3.994876 -1.143201 -0.799415 9 1 0 3.995819 1.311815 -0.613729 10 1 0 1.953801 2.531076 0.133479 11 6 0 -0.436133 -1.415115 0.386678 12 1 0 -0.523146 -2.439267 0.041893 13 1 0 -1.234238 -1.161895 1.076254 14 6 0 -0.430000 1.413455 0.630178 15 1 0 -1.226028 1.058852 1.276465 16 1 0 -0.489998 2.482060 0.452787 17 16 0 -1.572134 0.185820 -1.017737 18 8 0 -2.947462 0.085220 -0.657240 19 8 0 -1.005125 0.407559 -2.304060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454555 0.000000 3 C 2.501621 1.465923 0.000000 4 C 2.852624 2.453694 1.345282 0.000000 5 C 2.453223 2.852007 2.432694 1.455020 0.000000 6 C 1.464413 2.500192 2.824164 2.433403 1.345870 7 H 3.472312 2.185665 1.090122 2.130444 3.437828 8 H 3.940956 3.457100 2.132445 1.089739 2.183943 9 H 3.456389 3.940513 3.390818 2.183948 1.089690 10 H 2.185118 3.471545 3.914192 3.438025 2.130246 11 C 2.449101 1.366913 2.467658 3.689975 4.211479 12 H 3.432735 2.142521 2.714011 4.042890 4.849827 13 H 2.820150 2.175413 3.447758 4.605036 4.942748 14 C 1.375324 2.453651 3.760881 4.218402 3.695112 15 H 2.179996 2.831612 4.270483 4.950827 4.609390 16 H 2.140668 3.428530 4.610182 4.840704 4.029511 17 S 2.766493 2.782707 3.940120 4.749125 4.731658 18 O 3.890971 3.874255 5.135262 6.066158 6.070313 19 O 3.232939 3.291942 4.038812 4.589983 4.535441 6 7 8 9 10 6 C 0.000000 7 H 3.914136 0.000000 8 H 3.391578 2.493990 0.000000 9 H 2.132696 4.305405 2.462029 0.000000 10 H 1.090217 5.004053 4.305414 2.492942 0.000000 11 C 3.753919 2.676283 4.595062 5.298978 4.620424 12 H 4.615970 2.479319 4.774945 5.909442 5.554094 13 H 4.258693 3.687240 5.555368 6.027336 4.968948 14 C 2.472080 4.626637 5.306576 4.598425 2.679234 15 H 3.448477 4.980577 6.034580 5.559183 3.685807 16 H 2.702068 5.549839 5.901239 4.757046 2.465059 17 S 3.907108 4.445176 5.727614 5.695015 4.388364 18 O 5.150912 5.512104 7.051615 7.050928 5.534421 19 O 3.929847 4.563110 5.446909 5.355777 4.382484 11 12 13 14 15 11 C 0.000000 12 H 1.084129 0.000000 13 H 1.084715 1.790875 0.000000 14 C 2.839038 3.898490 2.734631 0.000000 15 H 2.745208 3.775586 2.229769 1.084938 0.000000 16 H 3.898108 4.938562 3.771076 1.084889 1.801585 17 S 2.413684 3.018985 2.513027 2.350996 2.478979 18 O 3.106049 3.569192 2.737779 3.123982 2.765955 19 O 3.299388 3.720244 3.733926 3.154735 3.645976 16 17 18 19 16 H 0.000000 17 S 2.933629 0.000000 18 O 3.607787 1.425344 0.000000 19 O 3.488427 1.423128 2.566825 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 0.652886 -0.667662 -0.690771 2 6 0 0.663483 0.782604 -0.579663 3 6 0 1.827936 1.413195 0.049094 4 6 0 2.869120 0.684854 0.490955 5 6 0 2.850250 -0.766910 0.395528 6 6 0 1.797947 -1.403726 -0.150817 7 1 0 1.820372 2.501177 0.116935 8 1 0 3.752120 1.149107 0.929488 9 1 0 3.710004 -1.308554 0.789065 10 1 0 1.762879 -2.490947 -0.223561 11 6 0 -0.452683 1.508743 -0.888447 12 1 0 -0.559246 2.541959 -0.577890 13 1 0 -1.150175 1.261265 -1.681458 14 6 0 -0.491964 -1.323637 -1.078756 15 1 0 -1.176358 -0.962754 -1.839322 16 1 0 -0.607192 -2.386298 -0.893130 17 16 0 -1.823898 -0.032055 0.365180 18 8 0 -3.129654 0.095929 -0.191799 19 8 0 -1.454332 -0.240534 1.723581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043097 0.6971724 0.6491799 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 337.3717645500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016714 0.001504 -0.001077 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.448825960655E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.000654159 0.006426296 -0.000926985 2 6 0.005817402 -0.003813807 0.000499002 3 6 -0.009826186 -0.003541778 0.002456152 4 6 0.007440301 0.007067312 -0.001469390 5 6 0.006991035 -0.006547181 -0.003064206 6 6 -0.009627870 0.003188908 0.002733162 7 1 -0.000215066 -0.000074767 -0.000152798 8 1 0.000043303 0.000133996 -0.000347039 9 1 0.000239724 -0.000119989 0.000268097 10 1 -0.000134426 0.000107947 0.000164697 11 6 -0.002233283 -0.003152558 0.000641698 12 1 0.000169183 -0.000164042 -0.000013009 13 1 -0.000780795 0.001345655 -0.001097382 14 6 0.003047978 0.000277849 0.000639161 15 1 -0.000267094 -0.000467935 -0.000284054 16 1 -0.000422954 0.000178367 0.001105670 17 16 -0.001403135 -0.000881760 -0.000986640 18 8 -0.000012497 0.000550267 0.000453782 19 8 0.000520220 -0.000512777 -0.000619917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009826186 RMS 0.003138447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009036230 RMS 0.001622569 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 -0.00291 0.01204 0.01340 0.01424 Eigenvalues --- 0.01551 0.01970 0.02531 0.02722 0.03013 Eigenvalues --- 0.03220 0.03502 0.03975 0.04570 0.05245 Eigenvalues --- 0.06492 0.08361 0.09875 0.10173 0.10789 Eigenvalues --- 0.10911 0.11030 0.11207 0.11418 0.12055 Eigenvalues --- 0.14203 0.15338 0.15659 0.16626 0.19490 Eigenvalues --- 0.21731 0.25506 0.25789 0.26248 0.26550 Eigenvalues --- 0.26601 0.27165 0.27773 0.28176 0.30132 Eigenvalues --- 0.33147 0.43584 0.46711 0.48852 0.50325 Eigenvalues --- 0.51858 0.53186 0.53640 0.60331 0.69536 Eigenvalues --- 0.79450 Eigenvectors required to have negative eigenvalues: D20 R17 D22 D9 D11 1 -0.46026 -0.44867 -0.34288 0.26389 0.24423 A30 D12 A27 D14 A28 1 -0.19695 0.19547 0.18914 0.17581 0.17485 RFO step: Lambda0=3.975577052D-05 Lambda=-2.91864610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09206267 RMS(Int)= 0.02449565 Iteration 2 RMS(Cart)= 0.03165269 RMS(Int)= 0.00151761 Iteration 3 RMS(Cart)= 0.00148742 RMS(Int)= 0.00011854 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00011853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74871 0.00466 0.00000 0.03782 0.03783 2.78654 R2 2.76734 -0.00260 0.00000 -0.03517 -0.03516 2.73218 R3 2.59899 -0.00162 0.00000 -0.00420 -0.00420 2.59479 R4 2.77019 -0.00272 0.00000 -0.04799 -0.04800 2.72219 R5 2.58309 0.00339 0.00000 0.02524 0.02524 2.60833 R6 2.54222 0.00904 0.00000 0.06472 0.06470 2.60692 R7 2.06003 0.00009 0.00000 -0.00215 -0.00215 2.05788 R8 2.74959 -0.00252 0.00000 -0.04374 -0.04374 2.70585 R9 2.05931 0.00008 0.00000 -0.00167 -0.00167 2.05764 R10 2.54333 0.00875 0.00000 0.06190 0.06191 2.60523 R11 2.05922 0.00008 0.00000 -0.00097 -0.00097 2.05824 R12 2.06021 0.00012 0.00000 -0.00065 -0.00065 2.05956 R13 2.04871 0.00015 0.00000 -0.00120 -0.00120 2.04751 R14 2.04981 0.00019 0.00000 0.00406 0.00406 2.05387 R15 2.05024 0.00018 0.00000 -0.00624 -0.00624 2.04400 R16 2.05014 0.00002 0.00000 0.00110 0.00110 2.05124 R17 4.44274 0.00168 0.00000 0.07952 0.07952 4.52226 R18 2.69351 0.00009 0.00000 0.00622 0.00622 2.69973 R19 2.68932 0.00069 0.00000 0.00263 0.00263 2.69196 A1 2.05702 0.00049 0.00000 -0.00906 -0.00917 2.04785 A2 2.09806 0.00021 0.00000 0.03545 0.03548 2.13354 A3 2.11200 -0.00063 0.00000 -0.02732 -0.02724 2.08476 A4 2.05720 0.00062 0.00000 0.01482 0.01468 2.07188 A5 2.10187 -0.00040 0.00000 -0.01879 -0.01870 2.08316 A6 2.11415 -0.00029 0.00000 0.00437 0.00443 2.11857 A7 2.12090 -0.00023 0.00000 -0.00519 -0.00544 2.11546 A8 2.03812 -0.00005 0.00000 0.01625 0.01624 2.05436 A9 2.12383 0.00028 0.00000 -0.01164 -0.01163 2.11220 A10 2.10437 -0.00039 0.00000 -0.00332 -0.00350 2.10087 A11 2.12780 0.00036 0.00000 -0.01183 -0.01176 2.11604 A12 2.05101 0.00003 0.00000 0.01514 0.01520 2.06621 A13 2.10466 -0.00036 0.00000 -0.00011 -0.00024 2.10442 A14 2.05108 0.00002 0.00000 0.01389 0.01396 2.06504 A15 2.12740 0.00034 0.00000 -0.01381 -0.01374 2.11366 A16 2.12142 -0.00012 0.00000 0.00212 0.00198 2.12340 A17 2.03924 -0.00012 0.00000 0.01330 0.01335 2.05259 A18 2.12245 0.00024 0.00000 -0.01532 -0.01527 2.10718 A19 2.11979 0.00008 0.00000 -0.00193 -0.00213 2.11766 A20 2.17610 -0.00017 0.00000 -0.00996 -0.01015 2.16595 A21 1.94298 0.00043 0.00000 0.00195 0.00175 1.94473 A22 2.17028 0.00001 0.00000 0.02893 0.02896 2.19923 A23 2.10288 0.00000 0.00000 -0.03294 -0.03296 2.06993 A24 1.60711 0.00090 0.00000 0.01584 0.01589 1.62300 A25 1.95925 -0.00012 0.00000 0.00950 0.00944 1.96869 A26 1.46101 -0.00083 0.00000 -0.02429 -0.02429 1.43672 A27 1.95289 0.00017 0.00000 -0.00016 -0.00006 1.95283 A28 1.90534 -0.00144 0.00000 0.05769 0.05734 1.96267 A29 1.93761 0.00094 0.00000 -0.07905 -0.07941 1.85820 A30 2.24471 0.00047 0.00000 -0.02356 -0.02406 2.22064 D1 0.01420 -0.00003 0.00000 0.03771 0.03768 0.05188 D2 -2.97781 0.00056 0.00000 0.03428 0.03422 -2.94359 D3 2.96589 0.00023 0.00000 0.02912 0.02905 2.99494 D4 -0.02612 0.00083 0.00000 0.02568 0.02560 -0.00053 D5 -0.03516 0.00001 0.00000 -0.02011 -0.01996 -0.05512 D6 3.11918 0.00018 0.00000 -0.02785 -0.02777 3.09141 D7 -2.98525 -0.00035 0.00000 -0.01863 -0.01870 -3.00395 D8 0.16908 -0.00019 0.00000 -0.02636 -0.02651 0.14257 D9 0.67418 -0.00035 0.00000 0.02979 0.02980 0.70399 D10 -2.83088 -0.00078 0.00000 0.05016 0.05023 -2.78065 D11 -0.78844 0.00004 0.00000 0.04949 0.04947 -0.73896 D12 -2.66338 0.00005 0.00000 0.02322 0.02318 -2.64020 D13 0.11475 -0.00037 0.00000 0.04359 0.04361 0.15836 D14 2.15719 0.00044 0.00000 0.04292 0.04285 2.20004 D15 0.02028 0.00002 0.00000 -0.01878 -0.01884 0.00144 D16 3.13449 0.00030 0.00000 -0.04268 -0.04294 3.09155 D17 3.01119 -0.00059 0.00000 -0.01739 -0.01736 2.99383 D18 -0.15779 -0.00031 0.00000 -0.04130 -0.04146 -0.19925 D19 2.86258 -0.00013 0.00000 -0.02313 -0.02316 2.83941 D20 -0.62220 0.00125 0.00000 -0.06009 -0.06006 -0.68226 D21 -0.12450 0.00040 0.00000 -0.02750 -0.02753 -0.15202 D22 2.67391 0.00179 0.00000 -0.06445 -0.06442 2.60949 D23 -0.03502 0.00004 0.00000 -0.01899 -0.01908 -0.05411 D24 3.10583 0.00019 0.00000 -0.03114 -0.03109 3.07474 D25 3.13531 -0.00026 0.00000 0.00565 0.00537 3.14068 D26 -0.00703 -0.00011 0.00000 -0.00651 -0.00664 -0.01367 D27 0.01393 -0.00005 0.00000 0.03829 0.03817 0.05211 D28 -3.11808 -0.00018 0.00000 0.04115 0.04111 -3.07696 D29 -3.12695 -0.00020 0.00000 0.04993 0.04985 -3.07709 D30 0.02422 -0.00032 0.00000 0.05280 0.05280 0.07702 D31 0.02191 0.00001 0.00000 -0.01763 -0.01759 0.00432 D32 -3.13303 -0.00016 0.00000 -0.00931 -0.00932 3.14083 D33 -3.12969 0.00014 0.00000 -0.02047 -0.02045 3.13304 D34 -0.00145 -0.00003 0.00000 -0.01214 -0.01219 -0.01364 D35 2.61926 0.00011 0.00000 -0.23184 -0.23199 2.38727 D36 -1.09343 0.00024 0.00000 -0.29634 -0.29626 -1.38970 D37 0.44924 0.00017 0.00000 -0.26000 -0.26007 0.18917 D38 3.01973 0.00030 0.00000 -0.32450 -0.32435 2.69538 D39 -1.49667 0.00062 0.00000 -0.26080 -0.26092 -1.75759 D40 1.07383 0.00075 0.00000 -0.32531 -0.32520 0.74862 Item Value Threshold Converged? Maximum Force 0.009036 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.549424 0.001800 NO RMS Displacement 0.116791 0.001200 NO Predicted change in Energy=-1.320719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752182 0.732848 0.379708 2 6 0 0.752571 -0.734196 0.230905 3 6 0 1.969685 -1.388064 -0.176766 4 6 0 3.119724 -0.667581 -0.424547 5 6 0 3.109711 0.762028 -0.344660 6 6 0 1.969551 1.434915 0.039888 7 1 0 1.965120 -2.475462 -0.235373 8 1 0 4.055675 -1.165620 -0.672653 9 1 0 4.019591 1.300506 -0.606314 10 1 0 1.959261 2.522952 0.102254 11 6 0 -0.440737 -1.422978 0.313025 12 1 0 -0.532552 -2.437126 -0.057162 13 1 0 -1.236097 -1.182555 1.013643 14 6 0 -0.400243 1.446695 0.598224 15 1 0 -1.215923 1.154756 1.245816 16 1 0 -0.406693 2.506918 0.365561 17 16 0 -1.641130 0.174113 -1.004131 18 8 0 -2.945176 -0.171920 -0.534321 19 8 0 -1.295868 0.691672 -2.285610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474572 0.000000 3 C 2.508036 1.440523 0.000000 4 C 2.865882 2.457125 1.379522 0.000000 5 C 2.466476 2.850626 2.439415 1.431874 0.000000 6 C 1.445808 2.494508 2.831280 2.441124 1.378629 7 H 3.484652 2.172486 1.088986 2.153446 3.435604 8 H 3.952811 3.451527 2.155630 1.088855 2.172155 9 H 3.459831 3.938828 3.408083 2.171674 1.089175 10 H 2.176808 3.475869 3.920970 3.435650 2.150377 11 C 2.464769 1.380271 2.459928 3.713693 4.220483 12 H 3.448207 2.152788 2.715884 4.074970 4.856266 13 H 2.832649 2.183691 3.425835 4.615925 4.951004 14 C 1.373102 2.494030 3.775318 4.231594 3.698321 15 H 2.191252 2.910868 4.317149 4.990877 4.625468 16 H 2.119083 3.444828 4.594798 4.810127 3.989254 17 S 2.820486 2.842560 4.020313 4.869301 4.832291 18 O 3.914653 3.817730 5.075698 6.086110 6.129428 19 O 3.361566 3.544298 4.408669 4.980821 4.814703 6 7 8 9 10 6 C 0.000000 7 H 3.920055 0.000000 8 H 3.409166 2.505458 0.000000 9 H 2.153672 4.314670 2.467282 0.000000 10 H 1.089872 5.009807 4.312888 2.498280 0.000000 11 C 3.748552 2.682650 4.610370 5.306323 4.623286 12 H 4.611143 2.504315 4.800769 5.915527 5.553100 13 H 4.251533 3.671436 5.553984 6.034245 4.977121 14 C 2.434708 4.655442 5.319260 4.583363 2.640374 15 H 3.417601 5.048905 6.070784 5.555379 3.641633 16 H 2.627126 5.550741 5.871810 4.689558 2.380615 17 S 3.964419 4.540515 5.861600 5.785394 4.438913 18 O 5.202516 5.432005 7.072375 7.119073 5.632146 19 O 4.077170 4.986808 5.889837 5.607568 4.432984 11 12 13 14 15 11 C 0.000000 12 H 1.083497 0.000000 13 H 1.086862 1.793195 0.000000 14 C 2.884094 3.940951 2.790015 0.000000 15 H 2.848811 3.881541 2.348901 1.081636 0.000000 16 H 3.930394 4.963678 3.836683 1.085471 1.805005 17 S 2.393019 2.990696 2.464957 2.393075 2.490928 18 O 2.924954 3.343590 2.517643 3.221685 2.814121 19 O 3.457730 3.916377 3.794914 3.112668 3.562556 16 17 18 19 16 H 0.000000 17 S 2.973528 0.000000 18 O 3.798665 1.428634 0.000000 19 O 3.333835 1.424522 2.555977 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 0.692150 -0.604835 -0.712476 2 6 0 0.705546 0.846927 -0.454467 3 6 0 1.862883 1.426789 0.177543 4 6 0 2.944821 0.650426 0.537753 5 6 0 2.912448 -0.768598 0.349108 6 6 0 1.827228 -1.371777 -0.250134 7 1 0 1.875793 2.506718 0.317098 8 1 0 3.844528 1.096236 0.958925 9 1 0 3.759336 -1.356068 0.701189 10 1 0 1.800187 -2.451552 -0.395646 11 6 0 -0.444847 1.581392 -0.660147 12 1 0 -0.566818 2.569143 -0.231854 13 1 0 -1.131301 1.419721 -1.487137 14 6 0 -0.431162 -1.260259 -1.152929 15 1 0 -1.132830 -0.894324 -1.890283 16 1 0 -0.498129 -2.333495 -1.004854 17 16 0 -1.867948 -0.062363 0.339552 18 8 0 -3.077723 0.362001 -0.290810 19 8 0 -1.732026 -0.681873 1.615089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036003 0.6786751 0.6198346 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 335.5513851149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998209 -0.058664 0.011644 0.001570 Ang= -6.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.898997774596E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002937779 -0.010960367 -0.001865537 2 6 -0.017645867 0.008753525 0.005183233 3 6 0.026527008 0.009886556 -0.005806405 4 6 -0.019304339 -0.018619759 0.004164290 5 6 -0.018989284 0.017440771 0.006369061 6 6 0.025582727 -0.008520280 -0.009992386 7 1 0.000445757 0.000287313 -0.000848703 8 1 -0.000852806 -0.000439458 -0.000890137 9 1 -0.000253919 0.000380956 0.001164896 10 1 0.000846388 -0.000375736 0.000109574 11 6 0.008639539 0.003253335 0.002200160 12 1 0.000305539 0.000121828 -0.000241242 13 1 -0.000025144 0.001162587 -0.001294601 14 6 -0.001348200 -0.002889644 0.000077158 15 1 0.000180461 -0.001799300 -0.000348831 16 1 -0.002482220 0.001243891 0.002092221 17 16 -0.000842147 0.001404451 -0.000901171 18 8 0.000265074 0.002329878 0.000214807 19 8 0.001889214 -0.002660546 0.000613615 ------------------------------------------------------------------- Cartesian Forces: Max 0.026527008 RMS 0.008159941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023723180 RMS 0.004265754 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00387 0.01212 0.01341 0.01431 Eigenvalues --- 0.01567 0.01970 0.02534 0.02723 0.03017 Eigenvalues --- 0.03219 0.03508 0.03994 0.04579 0.05240 Eigenvalues --- 0.06482 0.08374 0.09885 0.10287 0.10785 Eigenvalues --- 0.10911 0.11057 0.11204 0.11446 0.12059 Eigenvalues --- 0.14197 0.15331 0.15654 0.16626 0.19475 Eigenvalues --- 0.22265 0.25523 0.25791 0.26249 0.26596 Eigenvalues --- 0.26648 0.27180 0.27782 0.28176 0.30445 Eigenvalues --- 0.33673 0.43810 0.46932 0.48852 0.50335 Eigenvalues --- 0.51934 0.53183 0.53641 0.60317 0.70060 Eigenvalues --- 0.79517 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.45706 -0.45046 -0.33289 0.25958 0.23553 D12 A30 A27 D14 A28 1 0.19348 -0.19139 0.19133 0.16943 0.16746 RFO step: Lambda0=2.314211361D-04 Lambda=-6.75622922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07427260 RMS(Int)= 0.00460509 Iteration 2 RMS(Cart)= 0.00472787 RMS(Int)= 0.00005416 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00005329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78654 -0.01156 0.00000 -0.03061 -0.03060 2.75594 R2 2.73218 0.00761 0.00000 0.02387 0.02387 2.75605 R3 2.59479 0.00101 0.00000 0.00483 0.00483 2.59962 R4 2.72219 0.00757 0.00000 0.03264 0.03265 2.75484 R5 2.60833 -0.00994 0.00000 -0.01354 -0.01354 2.59480 R6 2.60692 -0.02372 0.00000 -0.04558 -0.04558 2.56133 R7 2.05788 -0.00024 0.00000 0.00152 0.00152 2.05940 R8 2.70585 0.00692 0.00000 0.02974 0.02972 2.73558 R9 2.05764 -0.00033 0.00000 0.00105 0.00105 2.05869 R10 2.60523 -0.02330 0.00000 -0.04392 -0.04393 2.56130 R11 2.05824 -0.00030 0.00000 0.00063 0.00063 2.05887 R12 2.05956 -0.00038 0.00000 0.00033 0.00033 2.05988 R13 2.04751 -0.00006 0.00000 0.00139 0.00139 2.04891 R14 2.05387 -0.00056 0.00000 -0.00201 -0.00201 2.05186 R15 2.04400 0.00014 0.00000 0.00529 0.00529 2.04928 R16 2.05124 0.00078 0.00000 0.00064 0.00064 2.05188 R17 4.52226 -0.00120 0.00000 -0.07651 -0.07651 4.44574 R18 2.69973 -0.00074 0.00000 -0.00205 -0.00205 2.69768 R19 2.69196 -0.00106 0.00000 -0.00022 -0.00022 2.69174 A1 2.04785 -0.00086 0.00000 0.00774 0.00770 2.05555 A2 2.13354 -0.00364 0.00000 -0.03033 -0.03029 2.10324 A3 2.08476 0.00451 0.00000 0.02251 0.02253 2.10730 A4 2.07188 -0.00226 0.00000 -0.01043 -0.01053 2.06135 A5 2.08316 0.00096 0.00000 0.01102 0.01099 2.09415 A6 2.11857 0.00129 0.00000 -0.00300 -0.00302 2.11556 A7 2.11546 0.00085 0.00000 0.00415 0.00400 2.11945 A8 2.05436 0.00028 0.00000 -0.00905 -0.00909 2.04527 A9 2.11220 -0.00112 0.00000 0.00594 0.00590 2.11810 A10 2.10087 0.00125 0.00000 0.00251 0.00240 2.10327 A11 2.11604 -0.00137 0.00000 0.00645 0.00648 2.12252 A12 2.06621 0.00012 0.00000 -0.00885 -0.00882 2.05740 A13 2.10442 0.00099 0.00000 -0.00013 -0.00023 2.10419 A14 2.06504 0.00019 0.00000 -0.00796 -0.00792 2.05712 A15 2.11366 -0.00118 0.00000 0.00814 0.00818 2.12184 A16 2.12340 0.00007 0.00000 -0.00177 -0.00184 2.12156 A17 2.05259 0.00075 0.00000 -0.00794 -0.00791 2.04468 A18 2.10718 -0.00082 0.00000 0.00968 0.00971 2.11689 A19 2.11766 -0.00012 0.00000 -0.00162 -0.00163 2.11603 A20 2.16595 -0.00018 0.00000 0.00254 0.00253 2.16848 A21 1.94473 0.00066 0.00000 0.00269 0.00267 1.94740 A22 2.19923 0.00001 0.00000 -0.01808 -0.01817 2.18107 A23 2.06993 0.00094 0.00000 0.02095 0.02083 2.09076 A24 1.62300 -0.00183 0.00000 -0.00480 -0.00480 1.61820 A25 1.96869 -0.00070 0.00000 -0.01172 -0.01190 1.95679 A26 1.43672 0.00092 0.00000 0.01636 0.01641 1.45313 A27 1.95283 0.00018 0.00000 0.01062 0.01054 1.96337 A28 1.96267 -0.00281 0.00000 -0.03588 -0.03594 1.92673 A29 1.85820 0.00175 0.00000 0.05577 0.05571 1.91390 A30 2.22064 0.00116 0.00000 0.00578 0.00570 2.22634 D1 0.05188 -0.00067 0.00000 -0.02836 -0.02837 0.02351 D2 -2.94359 -0.00074 0.00000 -0.00983 -0.00984 -2.95342 D3 2.99494 -0.00008 0.00000 -0.02600 -0.02598 2.96896 D4 -0.00053 -0.00014 0.00000 -0.00746 -0.00745 -0.00797 D5 -0.05512 0.00029 0.00000 0.01499 0.01506 -0.04006 D6 3.09141 0.00042 0.00000 0.02083 0.02086 3.11227 D7 -3.00395 0.00066 0.00000 0.01891 0.01892 -2.98503 D8 0.14257 0.00079 0.00000 0.02475 0.02472 0.16730 D9 0.70399 -0.00137 0.00000 -0.00663 -0.00666 0.69733 D10 -2.78065 -0.00052 0.00000 -0.04072 -0.04072 -2.82137 D11 -0.73896 -0.00117 0.00000 -0.02412 -0.02404 -0.76300 D12 -2.64020 -0.00137 0.00000 -0.00600 -0.00606 -2.64626 D13 0.15836 -0.00053 0.00000 -0.04009 -0.04012 0.11823 D14 2.20004 -0.00118 0.00000 -0.02349 -0.02344 2.17660 D15 0.00144 0.00037 0.00000 0.01330 0.01324 0.01469 D16 3.09155 0.00065 0.00000 0.03625 0.03609 3.12764 D17 2.99383 0.00040 0.00000 -0.00443 -0.00432 2.98950 D18 -0.19925 0.00068 0.00000 0.01853 0.01852 -0.18073 D19 2.83941 -0.00018 0.00000 0.00383 0.00379 2.84321 D20 -0.68226 0.00115 0.00000 0.01646 0.01642 -0.66584 D21 -0.15202 0.00006 0.00000 0.02348 0.02351 -0.12851 D22 2.60949 0.00139 0.00000 0.03610 0.03615 2.64563 D23 -0.05411 0.00027 0.00000 0.01626 0.01622 -0.03788 D24 3.07474 0.00041 0.00000 0.02680 0.02683 3.10157 D25 3.14068 -0.00006 0.00000 -0.00701 -0.00713 3.13355 D26 -0.01367 0.00007 0.00000 0.00353 0.00348 -0.01019 D27 0.05211 -0.00060 0.00000 -0.03044 -0.03050 0.02161 D28 -3.07696 -0.00055 0.00000 -0.03469 -0.03470 -3.11166 D29 -3.07709 -0.00072 0.00000 -0.04079 -0.04082 -3.11792 D30 0.07702 -0.00067 0.00000 -0.04504 -0.04502 0.03200 D31 0.00432 0.00040 0.00000 0.01397 0.01400 0.01832 D32 3.14083 0.00028 0.00000 0.00790 0.00791 -3.13445 D33 3.13304 0.00036 0.00000 0.01822 0.01824 -3.13191 D34 -0.01364 0.00024 0.00000 0.01215 0.01215 -0.00149 D35 2.38727 0.00176 0.00000 0.15111 0.15109 2.53836 D36 -1.38970 0.00245 0.00000 0.18307 0.18309 -1.20661 D37 0.18917 0.00154 0.00000 0.16929 0.16931 0.35848 D38 2.69538 0.00223 0.00000 0.20125 0.20131 2.89669 D39 -1.75759 0.00194 0.00000 0.17559 0.17554 -1.58205 D40 0.74862 0.00263 0.00000 0.20755 0.20753 0.95616 Item Value Threshold Converged? Maximum Force 0.023723 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.369435 0.001800 NO RMS Displacement 0.074451 0.001200 NO Predicted change in Energy=-4.053552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748962 0.734394 0.391360 2 6 0 0.739422 -0.717364 0.252875 3 6 0 1.962288 -1.372622 -0.194807 4 6 0 3.086977 -0.664556 -0.460934 5 6 0 3.089864 0.778876 -0.351145 6 6 0 1.975703 1.442250 0.043372 7 1 0 1.942509 -2.458879 -0.280219 8 1 0 4.012821 -1.154555 -0.760151 9 1 0 4.009123 1.306849 -0.602606 10 1 0 1.962676 2.529248 0.123756 11 6 0 -0.443028 -1.408390 0.351462 12 1 0 -0.531185 -2.426540 -0.010702 13 1 0 -1.238260 -1.162273 1.048590 14 6 0 -0.421641 1.422608 0.611543 15 1 0 -1.223140 1.093011 1.263435 16 1 0 -0.463977 2.490435 0.419361 17 16 0 -1.591747 0.170915 -1.000528 18 8 0 -2.947691 -0.017680 -0.595863 19 8 0 -1.111026 0.496175 -2.301315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458379 0.000000 3 C 2.501053 1.457801 0.000000 4 C 2.854781 2.454246 1.355399 0.000000 5 C 2.456240 2.850992 2.434094 1.447604 0.000000 6 C 1.458440 2.497241 2.824963 2.434725 1.355384 7 H 3.474560 2.182769 1.089789 2.135898 3.435770 8 H 3.942953 3.454344 2.138189 1.089411 2.181121 9 H 3.456056 3.939572 3.396381 2.181023 1.089506 10 H 2.183166 3.471817 3.914853 3.436029 2.135389 11 C 2.452336 1.373108 2.466827 3.697866 4.214157 12 H 3.433938 2.145972 2.713309 4.049493 4.847947 13 H 2.824597 2.177690 3.440028 4.608043 4.945703 14 C 1.375657 2.460934 3.761201 4.221003 3.697544 15 H 2.185934 2.854880 4.284013 4.963829 4.616011 16 H 2.134405 3.430140 4.602953 4.830958 4.019067 17 S 2.780967 2.791847 3.957633 4.783266 4.765375 18 O 3.899419 3.847690 5.109267 6.070739 6.094789 19 O 3.281281 3.379456 4.168338 4.728375 4.640104 6 7 8 9 10 6 C 0.000000 7 H 3.914668 0.000000 8 H 3.396895 2.493549 0.000000 9 H 2.137854 4.307614 2.466444 0.000000 10 H 1.090044 5.004499 4.307527 2.491948 0.000000 11 C 3.751176 2.682040 4.599425 5.301360 4.619984 12 H 4.610308 2.488543 4.777824 5.907871 5.549527 13 H 4.257177 3.682963 5.553868 6.029763 4.972789 14 C 2.463831 4.631457 5.309216 4.595566 2.673491 15 H 3.441383 5.002012 6.046630 5.559173 3.675741 16 H 2.681808 5.547639 5.892276 4.738556 2.444899 17 S 3.928450 4.463814 5.764185 5.728738 4.411312 18 O 5.174922 5.474773 7.054658 7.081785 5.578207 19 O 3.990051 4.705450 5.599456 5.455157 4.411575 11 12 13 14 15 11 C 0.000000 12 H 1.084235 0.000000 13 H 1.085796 1.794555 0.000000 14 C 2.843000 3.900658 2.745813 0.000000 15 H 2.774396 3.806503 2.265544 1.084434 0.000000 16 H 3.899472 4.936204 3.786518 1.085808 1.800440 17 S 2.375213 2.975116 2.470066 2.352585 2.472177 18 O 3.017421 3.461866 2.633718 3.148521 2.768520 19 O 3.333289 3.758375 3.740120 3.133412 3.616106 16 17 18 19 16 H 0.000000 17 S 2.944167 0.000000 18 O 3.672895 1.427552 0.000000 19 O 3.434795 1.424407 2.558505 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 0.670742 -0.649476 -0.695324 2 6 0 0.673903 0.800816 -0.541986 3 6 0 1.833737 1.422602 0.085191 4 6 0 2.892050 0.685461 0.501968 5 6 0 2.878352 -0.756602 0.376168 6 6 0 1.818200 -1.389575 -0.182837 7 1 0 1.826226 2.508225 0.180086 8 1 0 3.775769 1.150470 0.937427 9 1 0 3.739599 -1.308654 0.751024 10 1 0 1.792515 -2.475197 -0.277493 11 6 0 -0.466119 1.520829 -0.801517 12 1 0 -0.582753 2.537568 -0.443461 13 1 0 -1.157714 1.299999 -1.608910 14 6 0 -0.470970 -1.307466 -1.090264 15 1 0 -1.162370 -0.953017 -1.846788 16 1 0 -0.564563 -2.375623 -0.919210 17 16 0 -1.833126 -0.042343 0.351488 18 8 0 -3.111876 0.182260 -0.242023 19 8 0 -1.552632 -0.390487 1.703913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0166109 0.6910828 0.6400640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9615570222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.040565 -0.007711 -0.002577 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.480039689154E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235591 -0.000676564 -0.001594805 2 6 0.001273958 0.001061786 0.000694546 3 6 0.000168310 0.000630207 -0.000044359 4 6 -0.000353743 0.000040864 0.000303980 5 6 -0.000367893 -0.000135009 0.000024846 6 6 -0.000127754 -0.000411292 -0.000583159 7 1 -0.000184798 0.000014891 -0.000114871 8 1 -0.000083915 0.000103324 -0.000420795 9 1 0.000143621 -0.000099234 0.000344499 10 1 -0.000008608 -0.000009180 0.000187650 11 6 -0.001339834 -0.000159510 -0.000681425 12 1 0.000097982 -0.000076483 0.000146316 13 1 -0.000259436 0.000386763 -0.000063671 14 6 -0.001373587 -0.000029727 -0.000590270 15 1 0.000434326 -0.000813005 0.000259889 16 1 -0.001120683 0.000119231 0.000929504 17 16 0.000503342 0.000407566 0.000646879 18 8 0.000307610 0.001219419 0.000338970 19 8 0.001055510 -0.001574048 0.000216276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594805 RMS 0.000642321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727085 RMS 0.000833650 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04611 0.00396 0.01210 0.01350 0.01441 Eigenvalues --- 0.01568 0.01971 0.02526 0.02722 0.03015 Eigenvalues --- 0.03217 0.03503 0.03991 0.04584 0.05253 Eigenvalues --- 0.06493 0.08371 0.09913 0.10343 0.10794 Eigenvalues --- 0.10911 0.11047 0.11209 0.11440 0.12055 Eigenvalues --- 0.14214 0.15336 0.15651 0.16615 0.19495 Eigenvalues --- 0.22339 0.25545 0.25791 0.26250 0.26595 Eigenvalues --- 0.26684 0.27201 0.27782 0.28177 0.30666 Eigenvalues --- 0.33862 0.43809 0.46977 0.48853 0.50328 Eigenvalues --- 0.51936 0.53183 0.53642 0.60311 0.70231 Eigenvalues --- 0.79429 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.45357 -0.44933 -0.32650 0.24899 0.23308 A27 D12 A30 D14 D37 1 0.19363 0.18638 -0.18468 0.17048 0.17015 RFO step: Lambda0=1.153236364D-04 Lambda=-1.86768243D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08058150 RMS(Int)= 0.00796033 Iteration 2 RMS(Cart)= 0.00936851 RMS(Int)= 0.00022146 Iteration 3 RMS(Cart)= 0.00017970 RMS(Int)= 0.00014339 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75594 -0.00177 0.00000 0.01665 0.01666 2.77259 R2 2.75605 -0.00055 0.00000 -0.00854 -0.00853 2.74752 R3 2.59962 0.00012 0.00000 -0.00394 -0.00394 2.59568 R4 2.75484 -0.00054 0.00000 -0.00700 -0.00700 2.74784 R5 2.59480 0.00117 0.00000 -0.00048 -0.00048 2.59432 R6 2.56133 -0.00034 0.00000 0.00722 0.00721 2.56854 R7 2.05940 0.00000 0.00000 -0.00011 -0.00011 2.05929 R8 2.73558 -0.00020 0.00000 -0.00483 -0.00484 2.73074 R9 2.05869 0.00000 0.00000 0.00026 0.00026 2.05895 R10 2.56130 -0.00030 0.00000 0.00791 0.00792 2.56922 R11 2.05887 -0.00001 0.00000 0.00017 0.00017 2.05903 R12 2.05988 0.00000 0.00000 -0.00035 -0.00035 2.05953 R13 2.04891 0.00001 0.00000 -0.00304 -0.00304 2.04587 R14 2.05186 0.00024 0.00000 -0.00128 -0.00128 2.05058 R15 2.04928 0.00008 0.00000 0.00143 0.00143 2.05071 R16 2.05188 0.00000 0.00000 -0.00543 -0.00543 2.04645 R17 4.44574 -0.00178 0.00000 0.04312 0.04312 4.48886 R18 2.69768 -0.00036 0.00000 -0.00814 -0.00814 2.68954 R19 2.69174 -0.00020 0.00000 -0.00467 -0.00467 2.68707 A1 2.05555 0.00053 0.00000 0.00186 0.00177 2.05732 A2 2.10324 -0.00243 0.00000 -0.00517 -0.00528 2.09796 A3 2.10730 0.00186 0.00000 0.00759 0.00752 2.11482 A4 2.06135 0.00012 0.00000 -0.00069 -0.00072 2.06064 A5 2.09415 -0.00115 0.00000 -0.00321 -0.00321 2.09094 A6 2.11556 0.00096 0.00000 0.00533 0.00532 2.12088 A7 2.11945 -0.00018 0.00000 -0.00178 -0.00182 2.11764 A8 2.04527 -0.00006 0.00000 -0.00106 -0.00104 2.04423 A9 2.11810 0.00024 0.00000 0.00277 0.00279 2.12089 A10 2.10327 -0.00002 0.00000 0.00181 0.00177 2.10503 A11 2.12252 0.00009 0.00000 -0.00084 -0.00082 2.12170 A12 2.05740 -0.00007 0.00000 -0.00097 -0.00095 2.05645 A13 2.10419 -0.00006 0.00000 0.00233 0.00230 2.10649 A14 2.05712 -0.00005 0.00000 -0.00111 -0.00110 2.05602 A15 2.12184 0.00011 0.00000 -0.00123 -0.00121 2.12063 A16 2.12156 -0.00039 0.00000 -0.00300 -0.00302 2.11854 A17 2.04468 0.00013 0.00000 0.00236 0.00236 2.04704 A18 2.11689 0.00026 0.00000 0.00058 0.00058 2.11748 A19 2.11603 0.00003 0.00000 0.00608 0.00566 2.12169 A20 2.16848 -0.00014 0.00000 0.00391 0.00349 2.17197 A21 1.94740 0.00014 0.00000 0.00612 0.00569 1.95309 A22 2.18107 -0.00017 0.00000 -0.01276 -0.01285 2.16821 A23 2.09076 0.00090 0.00000 0.02803 0.02745 2.11821 A24 1.61820 -0.00373 0.00000 -0.03400 -0.03399 1.58421 A25 1.95679 -0.00036 0.00000 -0.00244 -0.00250 1.95429 A26 1.45313 0.00086 0.00000 0.01625 0.01617 1.46930 A27 1.96337 0.00215 0.00000 -0.02185 -0.02141 1.94195 A28 1.92673 -0.00198 0.00000 -0.08581 -0.08581 1.84093 A29 1.91390 0.00130 0.00000 0.08258 0.08257 1.99648 A30 2.22634 0.00086 0.00000 0.04509 0.04509 2.27143 D1 0.02351 0.00001 0.00000 -0.02151 -0.02152 0.00199 D2 -2.95342 0.00039 0.00000 -0.03169 -0.03167 -2.98509 D3 2.96896 -0.00001 0.00000 0.00364 0.00355 2.97251 D4 -0.00797 0.00037 0.00000 -0.00655 -0.00661 -0.01458 D5 -0.04006 -0.00022 0.00000 0.01151 0.01151 -0.02854 D6 3.11227 -0.00004 0.00000 0.01764 0.01766 3.12993 D7 -2.98503 0.00031 0.00000 -0.01220 -0.01229 -2.99732 D8 0.16730 0.00049 0.00000 -0.00606 -0.00614 0.16116 D9 0.69733 -0.00033 0.00000 -0.06337 -0.06334 0.63399 D10 -2.82137 0.00081 0.00000 -0.02061 -0.02035 -2.84171 D11 -0.76300 0.00122 0.00000 -0.05984 -0.06012 -0.82313 D12 -2.64626 -0.00052 0.00000 -0.03817 -0.03815 -2.68441 D13 0.11823 0.00062 0.00000 0.00458 0.00484 0.12308 D14 2.17660 0.00103 0.00000 -0.03464 -0.03493 2.14166 D15 0.01469 0.00013 0.00000 0.01340 0.01336 0.02805 D16 3.12764 0.00031 0.00000 0.01096 0.01093 3.13857 D17 2.98950 -0.00046 0.00000 0.02287 0.02284 3.01235 D18 -0.18073 -0.00028 0.00000 0.02042 0.02041 -0.16032 D19 2.84321 -0.00006 0.00000 0.02318 0.02313 2.86634 D20 -0.66584 0.00007 0.00000 0.08025 0.08030 -0.58554 D21 -0.12851 0.00042 0.00000 0.01328 0.01323 -0.11528 D22 2.64563 0.00054 0.00000 0.07035 0.07040 2.71603 D23 -0.03788 -0.00006 0.00000 0.00565 0.00563 -0.03225 D24 3.10157 0.00015 0.00000 0.00739 0.00737 3.10894 D25 3.13355 -0.00024 0.00000 0.00826 0.00824 -3.14140 D26 -0.01019 -0.00003 0.00000 0.01000 0.00998 -0.00021 D27 0.02161 -0.00015 0.00000 -0.01655 -0.01656 0.00505 D28 -3.11166 -0.00010 0.00000 -0.01507 -0.01510 -3.12676 D29 -3.11792 -0.00036 0.00000 -0.01822 -0.01824 -3.13615 D30 0.03200 -0.00031 0.00000 -0.01675 -0.01677 0.01523 D31 0.01832 0.00028 0.00000 0.00756 0.00753 0.02585 D32 -3.13445 0.00009 0.00000 0.00118 0.00114 -3.13330 D33 -3.13191 0.00023 0.00000 0.00603 0.00601 -3.12590 D34 -0.00149 0.00004 0.00000 -0.00035 -0.00038 -0.00186 D35 2.53836 0.00100 0.00000 0.16328 0.16299 2.70136 D36 -1.20661 0.00156 0.00000 0.23125 0.23096 -0.97565 D37 0.35848 0.00078 0.00000 0.17276 0.17273 0.53121 D38 2.89669 0.00134 0.00000 0.24072 0.24070 3.13739 D39 -1.58205 0.00076 0.00000 0.16967 0.16997 -1.41208 D40 0.95616 0.00132 0.00000 0.23763 0.23794 1.19410 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.412136 0.001800 NO RMS Displacement 0.086115 0.001200 NO Predicted change in Energy=-1.156349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738564 0.735913 0.402461 2 6 0 0.735178 -0.724522 0.261827 3 6 0 1.946691 -1.368215 -0.220137 4 6 0 3.064757 -0.648843 -0.502791 5 6 0 3.067438 0.789955 -0.368615 6 6 0 1.954383 1.450155 0.048137 7 1 0 1.928234 -2.453562 -0.316014 8 1 0 3.983808 -1.130334 -0.835408 9 1 0 3.984150 1.322168 -0.620814 10 1 0 1.942643 2.535582 0.145615 11 6 0 -0.438999 -1.421142 0.405897 12 1 0 -0.535414 -2.445262 0.068309 13 1 0 -1.240035 -1.140686 1.082043 14 6 0 -0.431239 1.408004 0.660451 15 1 0 -1.225276 1.029542 1.295991 16 1 0 -0.515209 2.475601 0.499411 17 16 0 -1.545570 0.188910 -1.046776 18 8 0 -2.922020 0.200413 -0.685010 19 8 0 -0.933433 0.278227 -2.327091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467194 0.000000 3 C 2.504905 1.454096 0.000000 4 C 2.854505 2.453020 1.359213 0.000000 5 C 2.453799 2.851409 2.436353 1.445043 0.000000 6 C 1.453927 2.502267 2.831119 2.437672 1.359572 7 H 3.479119 2.178730 1.089730 2.140930 3.438161 8 H 3.942943 3.452854 2.141259 1.089551 2.178333 9 H 3.453203 3.940026 3.398520 2.178095 1.089594 10 H 2.180501 3.478470 3.920895 3.438042 2.139348 11 C 2.457550 1.372854 2.467030 3.701144 4.217098 12 H 3.443044 2.147744 2.721044 4.063805 4.861900 13 H 2.810393 2.178856 3.450024 4.613549 4.938229 14 C 1.373574 2.463147 3.759970 4.219685 3.698878 15 H 2.177448 2.826590 4.255497 4.945399 4.610391 16 H 2.146593 3.443936 4.620998 4.856204 4.053422 17 S 2.759849 2.783632 3.912014 4.717294 4.701169 18 O 3.856064 3.889357 5.136248 6.049457 6.026713 19 O 3.233497 3.239177 3.930031 4.491442 4.483800 6 7 8 9 10 6 C 0.000000 7 H 3.920752 0.000000 8 H 3.399726 2.499217 0.000000 9 H 2.140988 4.309968 2.461872 0.000000 10 H 1.089859 5.010475 4.309025 2.495503 0.000000 11 C 3.755079 2.681574 4.602893 5.305104 4.625541 12 H 4.623178 2.493459 4.792610 5.924093 5.563771 13 H 4.240958 3.703530 5.564643 6.021418 4.951896 14 C 2.463311 4.629502 5.307861 4.598333 2.678022 15 H 3.441553 4.967413 6.028472 5.558587 3.691508 16 H 2.711839 5.561653 5.918248 4.778027 2.483909 17 S 3.878046 4.425379 5.688505 5.660699 4.369930 18 O 5.087108 5.541182 7.034483 6.996973 5.459661 19 O 3.918495 4.438045 5.328078 5.308843 4.413812 11 12 13 14 15 11 C 0.000000 12 H 1.082628 0.000000 13 H 1.085121 1.796125 0.000000 14 C 2.840586 3.899890 2.706974 0.000000 15 H 2.723298 3.749316 2.180798 1.085191 0.000000 16 H 3.898610 4.939752 3.733947 1.082935 1.797171 17 S 2.434548 3.033593 2.528447 2.375404 2.509543 18 O 3.159891 3.641836 2.783899 3.077748 2.736925 19 O 3.256001 3.648802 3.705336 3.233265 3.711653 16 17 18 19 16 H 0.000000 17 S 2.946404 0.000000 18 O 3.517396 1.423243 0.000000 19 O 3.604508 1.421934 2.580109 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 0.639550 -0.716269 -0.662535 2 6 0 0.663979 0.750526 -0.638617 3 6 0 1.813503 1.405864 -0.035691 4 6 0 2.854543 0.688651 0.463611 5 6 0 2.829194 -0.756040 0.444265 6 6 0 1.767052 -1.424549 -0.078598 7 1 0 1.817145 2.495566 -0.028775 8 1 0 3.731122 1.176287 0.888984 9 1 0 3.681690 -1.285010 0.869303 10 1 0 1.733776 -2.513823 -0.091523 11 6 0 -0.453363 1.457651 -1.007736 12 1 0 -0.563828 2.507869 -0.769150 13 1 0 -1.156874 1.139583 -1.770227 14 6 0 -0.502089 -1.382373 -1.036261 15 1 0 -1.182839 -1.040711 -1.809234 16 1 0 -0.643632 -2.431099 -0.806287 17 16 0 -1.811049 -0.003731 0.387998 18 8 0 -3.120246 -0.015787 -0.170106 19 8 0 -1.394001 -0.000432 1.747394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763477 0.7029401 0.6580693 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 337.5150123421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998541 0.053574 -0.006376 0.002175 Ang= 6.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.408304977378E-02 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 -0.004112819 -0.000503725 0.001460170 2 6 -0.007725452 0.000301142 0.003278037 3 6 0.006855250 0.001971235 -0.001475643 4 6 -0.004408978 -0.005257187 0.001036659 5 6 -0.004509837 0.005167450 0.001338027 6 6 0.006987692 -0.001734692 -0.003083880 7 1 0.000221880 0.000078579 -0.000496584 8 1 -0.000239296 -0.000113299 -0.000216882 9 1 -0.000049533 0.000089200 0.000331042 10 1 0.000148947 -0.000091538 0.000005189 11 6 0.005246595 0.001195683 0.000625780 12 1 0.000356667 -0.000331993 0.000287795 13 1 -0.000182137 0.000816629 -0.001544802 14 6 0.004796807 -0.000640136 0.000747443 15 1 -0.000717383 -0.000765348 -0.001258828 16 1 0.000493406 0.000721923 0.001088977 17 16 -0.002229990 -0.001323112 -0.001235719 18 8 -0.000657790 -0.000049748 -0.000409283 19 8 -0.000274030 0.000468936 -0.000477499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725452 RMS 0.002556458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005721148 RMS 0.001507482 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 28 29 30 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04178 0.00712 0.01130 0.01249 0.01373 Eigenvalues --- 0.01562 0.01984 0.02552 0.02739 0.03012 Eigenvalues --- 0.03096 0.03321 0.03660 0.04597 0.05262 Eigenvalues --- 0.06403 0.08290 0.09889 0.10350 0.10719 Eigenvalues --- 0.10879 0.10916 0.11213 0.11385 0.11931 Eigenvalues --- 0.14314 0.15373 0.15659 0.16646 0.19443 Eigenvalues --- 0.22607 0.25514 0.25794 0.26250 0.26598 Eigenvalues --- 0.26729 0.27198 0.27771 0.28177 0.30238 Eigenvalues --- 0.33849 0.43976 0.47243 0.48875 0.50308 Eigenvalues --- 0.51996 0.53224 0.53645 0.60286 0.70380 Eigenvalues --- 0.79629 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.48100 -0.46470 -0.35633 0.27043 0.23678 D12 A30 A28 A27 D14 1 0.19772 -0.18273 0.16912 0.16546 0.16407 RFO step: Lambda0=5.223615615D-04 Lambda=-5.76228696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02192648 RMS(Int)= 0.00027129 Iteration 2 RMS(Cart)= 0.00035197 RMS(Int)= 0.00009014 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77259 -0.00106 0.00000 -0.01503 -0.01502 2.75757 R2 2.74752 0.00305 0.00000 0.00628 0.00628 2.75381 R3 2.59568 -0.00227 0.00000 0.00014 0.00014 2.59582 R4 2.74784 0.00290 0.00000 0.00739 0.00739 2.75523 R5 2.59432 -0.00556 0.00000 -0.00059 -0.00059 2.59372 R6 2.56854 -0.00562 0.00000 -0.00975 -0.00976 2.55879 R7 2.05929 -0.00004 0.00000 0.00017 0.00017 2.05946 R8 2.73074 0.00225 0.00000 0.00674 0.00673 2.73747 R9 2.05895 -0.00009 0.00000 0.00006 0.00006 2.05902 R10 2.56922 -0.00572 0.00000 -0.01037 -0.01037 2.55885 R11 2.05903 -0.00007 0.00000 -0.00009 -0.00009 2.05894 R12 2.05953 -0.00009 0.00000 -0.00001 -0.00001 2.05953 R13 2.04587 0.00019 0.00000 0.00262 0.00262 2.04849 R14 2.05058 -0.00062 0.00000 0.00008 0.00008 2.05066 R15 2.05071 0.00005 0.00000 0.00201 0.00201 2.05273 R16 2.04645 0.00051 0.00000 0.00247 0.00247 2.04892 R17 4.48886 0.00347 0.00000 -0.04237 -0.04237 4.44649 R18 2.68954 0.00053 0.00000 0.00426 0.00426 2.69380 R19 2.68707 0.00034 0.00000 0.00416 0.00416 2.69123 A1 2.05732 -0.00083 0.00000 0.00264 0.00264 2.05997 A2 2.09796 0.00166 0.00000 -0.01168 -0.01168 2.08628 A3 2.11482 -0.00074 0.00000 0.00782 0.00780 2.12262 A4 2.06064 -0.00087 0.00000 -0.00152 -0.00154 2.05909 A5 2.09094 0.00191 0.00000 0.00013 0.00009 2.09102 A6 2.12088 -0.00104 0.00000 -0.00063 -0.00066 2.12021 A7 2.11764 0.00058 0.00000 0.00042 0.00041 2.11805 A8 2.04423 0.00010 0.00000 0.00131 0.00130 2.04553 A9 2.12089 -0.00066 0.00000 -0.00149 -0.00150 2.11938 A10 2.10503 0.00034 0.00000 0.00042 0.00042 2.10545 A11 2.12170 -0.00037 0.00000 0.00055 0.00054 2.12224 A12 2.05645 0.00003 0.00000 -0.00097 -0.00097 2.05548 A13 2.10649 0.00017 0.00000 -0.00149 -0.00149 2.10500 A14 2.05602 0.00009 0.00000 -0.00031 -0.00031 2.05571 A15 2.12063 -0.00027 0.00000 0.00183 0.00183 2.12245 A16 2.11854 0.00062 0.00000 -0.00030 -0.00029 2.11825 A17 2.04704 -0.00017 0.00000 -0.00193 -0.00193 2.04512 A18 2.11748 -0.00045 0.00000 0.00224 0.00224 2.11972 A19 2.12169 -0.00021 0.00000 -0.00613 -0.00650 2.11519 A20 2.17197 0.00011 0.00000 -0.00149 -0.00186 2.17011 A21 1.95309 0.00030 0.00000 -0.00506 -0.00545 1.94764 A22 2.16821 0.00009 0.00000 -0.00324 -0.00335 2.16486 A23 2.11821 -0.00098 0.00000 -0.00395 -0.00435 2.11386 A24 1.58421 0.00512 0.00000 0.01790 0.01784 1.60204 A25 1.95429 0.00046 0.00000 -0.00278 -0.00287 1.95143 A26 1.46930 -0.00248 0.00000 -0.00741 -0.00733 1.46196 A27 1.94195 -0.00177 0.00000 0.01996 0.01996 1.96191 A28 1.84093 0.00080 0.00000 0.03176 0.03177 1.87270 A29 1.99648 -0.00027 0.00000 -0.01320 -0.01319 1.98329 A30 2.27143 -0.00070 0.00000 -0.02927 -0.02925 2.24218 D1 0.00199 -0.00006 0.00000 0.00476 0.00476 0.00675 D2 -2.98509 0.00004 0.00000 0.01928 0.01927 -2.96582 D3 2.97251 0.00045 0.00000 -0.00226 -0.00223 2.97027 D4 -0.01458 0.00055 0.00000 0.01225 0.01228 -0.00230 D5 -0.02854 0.00029 0.00000 -0.00066 -0.00067 -0.02922 D6 3.12993 0.00030 0.00000 -0.00218 -0.00220 3.12773 D7 -2.99732 -0.00048 0.00000 0.00845 0.00849 -2.98883 D8 0.16116 -0.00046 0.00000 0.00693 0.00697 0.16812 D9 0.63399 -0.00056 0.00000 0.02941 0.02936 0.66335 D10 -2.84171 -0.00211 0.00000 -0.00924 -0.00920 -2.85091 D11 -0.82313 -0.00105 0.00000 0.02594 0.02593 -0.79720 D12 -2.68441 -0.00003 0.00000 0.02155 0.02151 -2.66290 D13 0.12308 -0.00157 0.00000 -0.01710 -0.01705 0.10602 D14 2.14166 -0.00052 0.00000 0.01808 0.01807 2.15974 D15 0.02805 -0.00020 0.00000 -0.00754 -0.00754 0.02051 D16 3.13857 0.00015 0.00000 0.00120 0.00120 3.13977 D17 3.01235 -0.00003 0.00000 -0.02225 -0.02224 2.99011 D18 -0.16032 0.00032 0.00000 -0.01351 -0.01350 -0.17382 D19 2.86634 0.00041 0.00000 -0.00459 -0.00465 2.86169 D20 -0.58554 0.00131 0.00000 -0.05822 -0.05817 -0.64371 D21 -0.11528 0.00049 0.00000 0.01051 0.01046 -0.10482 D22 2.71603 0.00139 0.00000 -0.04311 -0.04306 2.67297 D23 -0.03225 0.00023 0.00000 0.00600 0.00599 -0.02626 D24 3.10894 0.00027 0.00000 0.01142 0.01142 3.12035 D25 -3.14140 -0.00015 0.00000 -0.00318 -0.00317 3.13862 D26 -0.00021 -0.00012 0.00000 0.00225 0.00225 0.00204 D27 0.00505 -0.00002 0.00000 -0.00161 -0.00162 0.00343 D28 -3.12676 -0.00025 0.00000 -0.00393 -0.00393 -3.13069 D29 -3.13615 -0.00005 0.00000 -0.00684 -0.00684 3.14019 D30 0.01523 -0.00028 0.00000 -0.00916 -0.00915 0.00607 D31 0.02585 -0.00024 0.00000 -0.00109 -0.00109 0.02476 D32 -3.13330 -0.00025 0.00000 0.00044 0.00045 -3.13285 D33 -3.12590 0.00001 0.00000 0.00130 0.00130 -3.12460 D34 -0.00186 -0.00001 0.00000 0.00284 0.00284 0.00098 D35 2.70136 -0.00033 0.00000 -0.01184 -0.01198 2.68938 D36 -0.97565 -0.00079 0.00000 -0.03601 -0.03616 -1.01181 D37 0.53121 0.00003 0.00000 -0.00692 -0.00693 0.52428 D38 3.13739 -0.00043 0.00000 -0.03110 -0.03111 3.10628 D39 -1.41208 0.00055 0.00000 -0.00199 -0.00183 -1.41391 D40 1.19410 0.00009 0.00000 -0.02616 -0.02601 1.16809 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.086223 0.001800 NO RMS Displacement 0.021902 0.001200 NO Predicted change in Energy=-2.559861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745898 0.740005 0.397449 2 6 0 0.734747 -0.712665 0.259527 3 6 0 1.950927 -1.364346 -0.211646 4 6 0 3.068390 -0.652790 -0.491676 5 6 0 3.076984 0.789861 -0.360752 6 6 0 1.968561 1.451664 0.047852 7 1 0 1.929140 -2.449651 -0.308304 8 1 0 3.985293 -1.137737 -0.825308 9 1 0 3.997999 1.316789 -0.608113 10 1 0 1.957274 2.537265 0.143385 11 6 0 -0.447486 -1.400048 0.376549 12 1 0 -0.538178 -2.423766 0.031780 13 1 0 -1.240136 -1.140815 1.070869 14 6 0 -0.430503 1.406130 0.640890 15 1 0 -1.218395 1.031905 1.288298 16 1 0 -0.510949 2.476182 0.485676 17 16 0 -1.557771 0.172239 -1.015402 18 8 0 -2.939244 0.154785 -0.664310 19 8 0 -0.973899 0.286894 -2.309279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459245 0.000000 3 C 2.500276 1.458007 0.000000 4 C 2.850331 2.452301 1.354051 0.000000 5 C 2.451799 2.851035 2.435332 1.448604 0.000000 6 C 1.457251 2.500285 2.827996 2.435044 1.354084 7 H 3.474486 2.183146 1.089819 2.135469 3.437257 8 H 3.938873 3.453056 2.136955 1.089584 2.180933 9 H 3.452535 3.939581 3.396495 2.181048 1.089546 10 H 2.182229 3.474205 3.917736 3.437198 2.135726 11 C 2.450394 1.372540 2.469743 3.697783 4.214405 12 H 3.433949 2.144778 2.716113 4.051876 4.852924 13 H 2.816969 2.177557 3.446403 4.609026 4.941111 14 C 1.373647 2.447966 3.751474 4.214749 3.699397 15 H 2.176526 2.813656 4.246934 4.937918 4.607411 16 H 2.145172 3.430984 4.614840 4.853591 4.053811 17 S 2.761412 2.768417 3.913831 4.728248 4.721332 18 O 3.879444 3.886406 5.140664 6.064128 6.057265 19 O 3.238733 3.243047 3.959958 4.530651 4.523206 6 7 8 9 10 6 C 0.000000 7 H 3.917737 0.000000 8 H 3.396264 2.493226 0.000000 9 H 2.137077 4.307683 2.464150 0.000000 10 H 1.089855 5.007409 4.307768 2.493766 0.000000 11 C 3.752011 2.686828 4.600304 5.302179 4.619488 12 H 4.615512 2.490781 4.780194 5.914230 5.554418 13 H 4.250089 3.695874 5.558831 6.024688 4.961042 14 C 2.471695 4.619084 5.302853 4.602132 2.688579 15 H 3.445518 4.957555 6.021050 5.557725 3.696188 16 H 2.718326 5.554122 5.915680 4.782382 2.492592 17 S 3.899032 4.419597 5.698923 5.687043 4.392229 18 O 5.125975 5.532720 7.045973 7.034113 5.504949 19 O 3.945989 4.463207 5.368922 5.354850 4.435258 11 12 13 14 15 11 C 0.000000 12 H 1.084015 0.000000 13 H 1.085162 1.793994 0.000000 14 C 2.818652 3.879524 2.706902 0.000000 15 H 2.709240 3.739411 2.183681 1.086257 0.000000 16 H 3.878286 4.921001 3.735886 1.084240 1.797393 17 S 2.375362 2.979160 2.485464 2.352982 2.482183 18 O 3.116047 3.591459 2.752525 3.092441 2.746513 19 O 3.215052 3.608058 3.678946 3.201791 3.682035 16 17 18 19 16 H 0.000000 17 S 2.942317 0.000000 18 O 3.550770 1.425496 0.000000 19 O 3.580374 1.424138 2.566312 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 0.652852 -0.720310 -0.648720 2 6 0 0.659182 0.738824 -0.631912 3 6 0 1.812208 1.411098 -0.045086 4 6 0 2.860031 0.710382 0.449402 5 6 0 2.850430 -0.738148 0.438317 6 6 0 1.794879 -1.416731 -0.070483 7 1 0 1.804530 2.500881 -0.040761 8 1 0 3.732228 1.209069 0.871039 9 1 0 3.713208 -1.254969 0.857388 10 1 0 1.769662 -2.506264 -0.078430 11 6 0 -0.476522 1.429991 -0.972983 12 1 0 -0.589225 2.480131 -0.728870 13 1 0 -1.168744 1.124297 -1.750772 14 6 0 -0.493557 -1.388439 -1.004047 15 1 0 -1.171618 -1.059095 -1.786172 16 1 0 -0.622461 -2.440533 -0.775888 17 16 0 -1.813081 -0.004916 0.367538 18 8 0 -3.129708 0.001836 -0.178801 19 8 0 -1.422206 -0.018694 1.736916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119704 0.7004871 0.6538394 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 337.7527149530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001504 0.000660 -0.002312 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403308128466E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.001838831 -0.001055807 -0.000230574 2 6 0.002414085 0.000532715 0.000538242 3 6 -0.001113404 -0.000162030 0.000385602 4 6 0.000912176 0.000924018 -0.000264766 5 6 0.000853489 -0.000921156 -0.000614287 6 6 -0.001353186 0.000369679 0.000068116 7 1 -0.000201933 0.000004709 -0.000167312 8 1 0.000060686 0.000065967 0.000015921 9 1 0.000099347 -0.000080964 0.000137093 10 1 -0.000051056 0.000018507 0.000094051 11 6 -0.001978419 -0.001182487 -0.000524772 12 1 0.000027330 -0.000082670 -0.000112608 13 1 -0.000225633 0.000338712 0.000015717 14 6 -0.001744845 0.001634136 -0.000327904 15 1 -0.000130334 -0.000088063 -0.000204890 16 1 0.000051383 0.000163323 0.000362372 17 16 0.000797819 -0.000635539 0.000721703 18 8 -0.000191291 0.000011167 0.000099473 19 8 -0.000065044 0.000145783 0.000008824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414085 RMS 0.000744913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285885 RMS 0.000484717 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06854 0.00541 0.01155 0.01251 0.01437 Eigenvalues --- 0.01621 0.01975 0.02484 0.02734 0.03016 Eigenvalues --- 0.03055 0.03283 0.03714 0.04615 0.05279 Eigenvalues --- 0.06264 0.08274 0.09776 0.10384 0.10646 Eigenvalues --- 0.10855 0.10914 0.11217 0.11370 0.11905 Eigenvalues --- 0.14403 0.15415 0.15649 0.16636 0.19431 Eigenvalues --- 0.22696 0.25510 0.25793 0.26254 0.26597 Eigenvalues --- 0.26725 0.27267 0.27767 0.28177 0.29747 Eigenvalues --- 0.34436 0.43966 0.47286 0.48864 0.50278 Eigenvalues --- 0.52017 0.53194 0.53644 0.60244 0.70660 Eigenvalues --- 0.79383 Eigenvectors required to have negative eigenvalues: D20 R17 D22 D11 A27 1 -0.49629 -0.39365 -0.37471 0.25127 0.20885 D9 D14 A30 D2 D12 1 0.20717 0.19170 -0.17877 0.16330 0.14760 RFO step: Lambda0=5.063466985D-05 Lambda=-5.90491018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545348 RMS(Int)= 0.00002124 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75757 0.00003 0.00000 0.00200 0.00200 2.75958 R2 2.75381 -0.00038 0.00000 -0.00008 -0.00008 2.75373 R3 2.59582 0.00181 0.00000 0.00201 0.00201 2.59783 R4 2.75523 -0.00045 0.00000 -0.00055 -0.00055 2.75468 R5 2.59372 0.00229 0.00000 0.00083 0.00083 2.59455 R6 2.55879 0.00113 0.00000 0.00125 0.00125 2.56003 R7 2.05946 0.00001 0.00000 0.00002 0.00002 2.05948 R8 2.73747 -0.00045 0.00000 -0.00068 -0.00068 2.73678 R9 2.05902 0.00002 0.00000 -0.00004 -0.00004 2.05898 R10 2.55885 0.00120 0.00000 0.00133 0.00133 2.56018 R11 2.05894 0.00001 0.00000 0.00001 0.00001 2.05895 R12 2.05953 0.00003 0.00000 0.00002 0.00002 2.05955 R13 2.04849 0.00011 0.00000 -0.00046 -0.00046 2.04803 R14 2.05066 0.00026 0.00000 0.00034 0.00034 2.05100 R15 2.05273 0.00000 0.00000 -0.00062 -0.00062 2.05211 R16 2.04892 0.00011 0.00000 -0.00067 -0.00067 2.04824 R17 4.44649 -0.00059 0.00000 0.01329 0.01329 4.45978 R18 2.69380 0.00021 0.00000 -0.00042 -0.00042 2.69338 R19 2.69123 -0.00002 0.00000 -0.00089 -0.00089 2.69034 A1 2.05997 0.00016 0.00000 -0.00058 -0.00058 2.05938 A2 2.08628 -0.00054 0.00000 0.00409 0.00409 2.09037 A3 2.12262 0.00034 0.00000 -0.00328 -0.00328 2.11933 A4 2.05909 0.00008 0.00000 -0.00002 -0.00002 2.05907 A5 2.09102 -0.00034 0.00000 0.00096 0.00096 2.09198 A6 2.12021 0.00019 0.00000 -0.00100 -0.00100 2.11921 A7 2.11805 0.00004 0.00000 0.00044 0.00044 2.11849 A8 2.04553 -0.00017 0.00000 -0.00049 -0.00049 2.04504 A9 2.11938 0.00013 0.00000 0.00009 0.00009 2.11947 A10 2.10545 -0.00013 0.00000 -0.00029 -0.00029 2.10517 A11 2.12224 0.00015 0.00000 0.00015 0.00015 2.12240 A12 2.05548 -0.00002 0.00000 0.00014 0.00014 2.05562 A13 2.10500 -0.00010 0.00000 0.00010 0.00010 2.10510 A14 2.05571 -0.00004 0.00000 -0.00001 -0.00001 2.05570 A15 2.12245 0.00014 0.00000 -0.00009 -0.00009 2.12237 A16 2.11825 -0.00006 0.00000 0.00037 0.00037 2.11862 A17 2.04512 -0.00005 0.00000 -0.00008 -0.00008 2.04504 A18 2.11972 0.00011 0.00000 -0.00028 -0.00028 2.11943 A19 2.11519 0.00004 0.00000 0.00144 0.00143 2.11662 A20 2.17011 -0.00014 0.00000 -0.00045 -0.00046 2.16965 A21 1.94764 0.00016 0.00000 0.00218 0.00216 1.94980 A22 2.16486 -0.00019 0.00000 0.00014 0.00013 2.16499 A23 2.11386 0.00040 0.00000 0.00122 0.00121 2.11507 A24 1.60204 -0.00147 0.00000 -0.00452 -0.00452 1.59752 A25 1.95143 -0.00009 0.00000 0.00150 0.00149 1.95292 A26 1.46196 -0.00015 0.00000 -0.00255 -0.00255 1.45941 A27 1.96191 0.00135 0.00000 -0.00095 -0.00095 1.96097 A28 1.87270 -0.00009 0.00000 -0.00316 -0.00316 1.86954 A29 1.98329 -0.00008 0.00000 -0.00380 -0.00380 1.97949 A30 2.24218 0.00005 0.00000 0.00496 0.00496 2.24714 D1 0.00675 0.00012 0.00000 -0.00217 -0.00217 0.00458 D2 -2.96582 0.00054 0.00000 -0.00164 -0.00164 -2.96746 D3 2.97027 -0.00004 0.00000 -0.00115 -0.00115 2.96913 D4 -0.00230 0.00038 0.00000 -0.00061 -0.00061 -0.00291 D5 -0.02922 -0.00019 0.00000 0.00216 0.00216 -0.02706 D6 3.12773 -0.00007 0.00000 0.00138 0.00138 3.12911 D7 -2.98883 0.00007 0.00000 0.00032 0.00032 -2.98851 D8 0.16812 0.00020 0.00000 -0.00046 -0.00046 0.16766 D9 0.66335 -0.00007 0.00000 -0.01087 -0.01087 0.65248 D10 -2.85091 0.00033 0.00000 -0.00084 -0.00084 -2.85175 D11 -0.79720 0.00110 0.00000 -0.00472 -0.00472 -0.80192 D12 -2.66290 -0.00026 0.00000 -0.00949 -0.00949 -2.67239 D13 0.10602 0.00014 0.00000 0.00054 0.00054 0.10656 D14 2.15974 0.00090 0.00000 -0.00334 -0.00334 2.15639 D15 0.02051 0.00003 0.00000 0.00125 0.00125 0.02176 D16 3.13977 0.00020 0.00000 0.00363 0.00363 -3.13979 D17 2.99011 -0.00045 0.00000 0.00091 0.00091 2.99102 D18 -0.17382 -0.00028 0.00000 0.00329 0.00329 -0.17053 D19 2.86169 -0.00026 0.00000 0.00153 0.00152 2.86321 D20 -0.64371 -0.00001 0.00000 0.01309 0.01310 -0.63061 D21 -0.10482 0.00019 0.00000 0.00198 0.00197 -0.10284 D22 2.67297 0.00044 0.00000 0.01354 0.01354 2.68651 D23 -0.02626 -0.00011 0.00000 -0.00018 -0.00018 -0.02644 D24 3.12035 -0.00001 0.00000 -0.00141 -0.00141 3.11894 D25 3.13862 -0.00028 0.00000 -0.00265 -0.00265 3.13597 D26 0.00204 -0.00019 0.00000 -0.00388 -0.00388 -0.00184 D27 0.00343 0.00004 0.00000 0.00008 0.00008 0.00352 D28 -3.13069 -0.00001 0.00000 -0.00121 -0.00121 -3.13190 D29 3.14019 -0.00005 0.00000 0.00127 0.00127 3.14146 D30 0.00607 -0.00010 0.00000 -0.00002 -0.00002 0.00605 D31 0.02476 0.00011 0.00000 -0.00110 -0.00110 0.02366 D32 -3.13285 -0.00002 0.00000 -0.00028 -0.00028 -3.13313 D33 -3.12460 0.00016 0.00000 0.00024 0.00024 -3.12436 D34 0.00098 0.00003 0.00000 0.00106 0.00106 0.00204 D35 2.68938 -0.00005 0.00000 -0.00888 -0.00888 2.68050 D36 -1.01181 -0.00018 0.00000 -0.00956 -0.00955 -1.02136 D37 0.52428 -0.00003 0.00000 -0.00962 -0.00962 0.51466 D38 3.10628 -0.00016 0.00000 -0.01029 -0.01030 3.09598 D39 -1.41391 0.00007 0.00000 -0.01018 -0.01018 -1.42409 D40 1.16809 -0.00006 0.00000 -0.01086 -0.01085 1.15723 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.030016 0.001800 NO RMS Displacement 0.005451 0.001200 NO Predicted change in Energy=-4.211751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744760 0.738723 0.399200 2 6 0 0.735252 -0.715177 0.262903 3 6 0 1.950846 -1.365566 -0.210652 4 6 0 3.067835 -0.653083 -0.493398 5 6 0 3.075404 0.789256 -0.362976 6 6 0 1.966742 1.450657 0.047964 7 1 0 1.928704 -2.450710 -0.309146 8 1 0 3.984749 -1.137542 -0.827637 9 1 0 3.995811 1.316820 -0.611269 10 1 0 1.955162 2.536282 0.143303 11 6 0 -0.445547 -1.405351 0.383075 12 1 0 -0.535665 -2.429877 0.041345 13 1 0 -1.242085 -1.139897 1.070850 14 6 0 -0.430255 1.409031 0.643868 15 1 0 -1.221919 1.033883 1.285569 16 1 0 -0.509064 2.478759 0.488060 17 16 0 -1.555674 0.173880 -1.022713 18 8 0 -2.935503 0.149037 -0.666543 19 8 0 -0.970901 0.302778 -2.314321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460305 0.000000 3 C 2.500919 1.457714 0.000000 4 C 2.851409 2.452915 1.354710 0.000000 5 C 2.452624 2.851553 2.435382 1.448243 0.000000 6 C 1.457209 2.500720 2.828117 2.435406 1.354789 7 H 3.475048 2.182577 1.089830 2.136124 3.437323 8 H 3.939928 3.453535 2.137622 1.089563 2.180680 9 H 3.453198 3.940105 3.396699 2.180722 1.089551 10 H 2.182149 3.474834 3.917872 3.437365 2.136203 11 C 2.452375 1.372977 2.469169 3.698373 4.215446 12 H 3.436215 2.145813 2.716431 4.053166 4.854493 13 H 2.815649 2.177849 3.447895 4.610777 4.941477 14 C 1.374713 2.452713 3.754762 4.216909 3.699662 15 H 2.177290 2.817015 4.249996 4.940907 4.609178 16 H 2.146554 3.435148 4.617162 4.854472 4.053034 17 S 2.762767 2.773368 3.914719 4.726614 4.718138 18 O 3.876581 3.883964 5.135978 6.059162 6.052523 19 O 3.239867 3.254116 3.968048 4.532198 4.518517 6 7 8 9 10 6 C 0.000000 7 H 3.917861 0.000000 8 H 3.396734 2.494106 0.000000 9 H 2.137667 4.307956 2.463905 0.000000 10 H 1.089865 5.007544 4.308008 2.494136 0.000000 11 C 3.753427 2.684961 4.600551 5.303262 4.621402 12 H 4.617426 2.489255 4.781151 5.915903 5.556739 13 H 4.248980 3.698178 5.560940 6.024992 4.959538 14 C 2.470310 4.622826 5.304962 4.601514 2.685419 15 H 3.445711 4.961041 6.024128 5.559024 3.695377 16 H 2.716669 5.556789 5.916337 4.780431 2.488890 17 S 3.896655 4.420242 5.696856 5.682832 4.389362 18 O 5.122182 5.526928 7.040677 7.029217 5.502126 19 O 3.940528 4.473268 5.370589 5.347607 4.426093 11 12 13 14 15 11 C 0.000000 12 H 1.083769 0.000000 13 H 1.085344 1.795260 0.000000 14 C 2.826480 3.887333 2.708951 0.000000 15 H 2.714242 3.743885 2.184452 1.085932 0.000000 16 H 3.886047 4.928992 3.737865 1.083884 1.797735 17 S 2.388010 2.992021 2.491456 2.360012 2.485793 18 O 3.117323 3.593206 2.747281 3.095324 2.744097 19 O 3.235683 3.634005 3.689746 3.204212 3.681947 16 17 18 19 16 H 0.000000 17 S 2.947930 0.000000 18 O 3.556448 1.425273 0.000000 19 O 3.577922 1.423665 2.568748 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 0.651561 -0.713426 -0.657652 2 6 0 0.660879 0.746577 -0.629432 3 6 0 1.812861 1.411662 -0.033169 4 6 0 2.858758 0.705093 0.458869 5 6 0 2.846984 -0.742911 0.435332 6 6 0 1.791545 -1.415938 -0.082874 7 1 0 1.805394 2.501352 -0.017474 8 1 0 3.730815 1.198928 0.886410 9 1 0 3.708185 -1.264627 0.851587 10 1 0 1.765185 -2.505345 -0.100299 11 6 0 -0.472003 1.444124 -0.968657 12 1 0 -0.583129 2.492728 -0.718386 13 1 0 -1.168607 1.140183 -1.743469 14 6 0 -0.493556 -1.381794 -1.020731 15 1 0 -1.175087 -1.043637 -1.795594 16 1 0 -0.621956 -2.435416 -0.801186 17 16 0 -1.813040 -0.007393 0.371981 18 8 0 -3.126553 0.012153 -0.180925 19 8 0 -1.422738 -0.047926 1.740500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0023728 0.7004680 0.6542532 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 337.6351990146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005009 0.000142 0.000314 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402074113549E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427874 0.000430574 0.000349833 2 6 -0.000197225 -0.000229857 0.000694456 3 6 0.000095785 0.000140239 -0.000114659 4 6 0.000028883 -0.000063608 0.000006187 5 6 0.000027568 0.000051829 -0.000119628 6 6 -0.000125665 -0.000021470 -0.000450839 7 1 -0.000094390 0.000004065 -0.000073714 8 1 0.000006584 0.000039036 -0.000042171 9 1 0.000056692 -0.000046970 0.000110789 10 1 -0.000013546 0.000000954 0.000085190 11 6 0.000328754 -0.000351861 0.000003587 12 1 0.000051833 -0.000051176 -0.000028199 13 1 -0.000187453 0.000337866 -0.000355244 14 6 0.000890527 0.000181205 -0.000112323 15 1 -0.000212211 -0.000162582 -0.000348459 16 1 0.000150432 0.000190990 0.000433424 17 16 -0.000236098 -0.000521345 0.000015770 18 8 -0.000161320 0.000051122 0.000013233 19 8 0.000018724 0.000020988 -0.000067233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890527 RMS 0.000249407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575779 RMS 0.000170090 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07615 0.00808 0.01039 0.01278 0.01405 Eigenvalues --- 0.01581 0.01962 0.02151 0.02729 0.02969 Eigenvalues --- 0.03013 0.03228 0.03727 0.04460 0.05274 Eigenvalues --- 0.06140 0.08236 0.09629 0.10306 0.10544 Eigenvalues --- 0.10768 0.10913 0.11219 0.11351 0.11853 Eigenvalues --- 0.14490 0.15458 0.15650 0.16636 0.19287 Eigenvalues --- 0.22724 0.25348 0.25789 0.26250 0.26508 Eigenvalues --- 0.26662 0.27316 0.27739 0.28177 0.28510 Eigenvalues --- 0.34694 0.44139 0.47366 0.48835 0.50250 Eigenvalues --- 0.52015 0.53210 0.53643 0.60133 0.70735 Eigenvalues --- 0.79128 Eigenvectors required to have negative eigenvalues: D20 R17 D22 D11 D9 1 -0.46808 -0.45887 -0.37399 0.23895 0.22765 A27 A30 D14 D12 D2 1 0.18502 -0.17044 0.16896 0.15766 0.14226 RFO step: Lambda0=2.153774552D-06 Lambda=-2.32665778D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493878 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 0.00020 0.00000 -0.00051 -0.00051 2.75907 R2 2.75373 0.00005 0.00000 -0.00007 -0.00007 2.75365 R3 2.59783 -0.00051 0.00000 -0.00158 -0.00158 2.59625 R4 2.75468 0.00006 0.00000 -0.00094 -0.00094 2.75374 R5 2.59455 -0.00017 0.00000 0.00161 0.00161 2.59616 R6 2.56003 0.00000 0.00000 0.00069 0.00069 2.56072 R7 2.05948 0.00000 0.00000 0.00007 0.00007 2.05955 R8 2.73678 -0.00003 0.00000 -0.00063 -0.00063 2.73615 R9 2.05898 0.00000 0.00000 -0.00005 -0.00005 2.05892 R10 2.56018 0.00006 0.00000 0.00067 0.00067 2.56085 R11 2.05895 0.00000 0.00000 -0.00002 -0.00002 2.05894 R12 2.05955 0.00001 0.00000 0.00005 0.00005 2.05960 R13 2.04803 0.00005 0.00000 0.00041 0.00041 2.04844 R14 2.05100 0.00000 0.00000 0.00070 0.00070 2.05170 R15 2.05211 0.00000 0.00000 -0.00003 -0.00003 2.05208 R16 2.04824 0.00012 0.00000 0.00023 0.00023 2.04848 R17 4.45978 0.00044 0.00000 0.00977 0.00977 4.46955 R18 2.69338 0.00016 0.00000 0.00061 0.00061 2.69399 R19 2.69034 0.00007 0.00000 0.00038 0.00038 2.69071 A1 2.05938 -0.00008 0.00000 -0.00058 -0.00058 2.05881 A2 2.09037 0.00021 0.00000 0.00104 0.00103 2.09140 A3 2.11933 -0.00013 0.00000 -0.00078 -0.00078 2.11855 A4 2.05907 -0.00007 0.00000 0.00046 0.00046 2.05953 A5 2.09198 0.00020 0.00000 -0.00125 -0.00125 2.09073 A6 2.11921 -0.00017 0.00000 0.00005 0.00004 2.11925 A7 2.11849 0.00011 0.00000 0.00029 0.00029 2.11878 A8 2.04504 -0.00012 0.00000 -0.00041 -0.00042 2.04463 A9 2.11947 0.00002 0.00000 0.00017 0.00017 2.11965 A10 2.10517 -0.00003 0.00000 -0.00045 -0.00045 2.10472 A11 2.12240 0.00006 0.00000 0.00041 0.00041 2.12280 A12 2.05562 -0.00003 0.00000 0.00004 0.00004 2.05566 A13 2.10510 -0.00002 0.00000 -0.00015 -0.00016 2.10495 A14 2.05570 -0.00003 0.00000 -0.00009 -0.00009 2.05561 A15 2.12237 0.00005 0.00000 0.00025 0.00025 2.12261 A16 2.11862 0.00010 0.00000 0.00037 0.00037 2.11899 A17 2.04504 -0.00009 0.00000 -0.00038 -0.00037 2.04466 A18 2.11943 -0.00001 0.00000 -0.00001 -0.00001 2.11943 A19 2.11662 -0.00001 0.00000 -0.00123 -0.00124 2.11537 A20 2.16965 0.00001 0.00000 -0.00099 -0.00101 2.16864 A21 1.94980 0.00011 0.00000 -0.00097 -0.00099 1.94881 A22 2.16499 0.00005 0.00000 0.00211 0.00209 2.16708 A23 2.11507 -0.00013 0.00000 -0.00072 -0.00073 2.11434 A24 1.59752 0.00027 0.00000 -0.00303 -0.00303 1.59450 A25 1.95292 0.00004 0.00000 -0.00042 -0.00040 1.95252 A26 1.45941 -0.00058 0.00000 -0.00771 -0.00769 1.45172 A27 1.96097 0.00040 0.00000 0.00865 0.00865 1.96962 A28 1.86954 -0.00002 0.00000 0.00072 0.00072 1.87026 A29 1.97949 -0.00001 0.00000 -0.00083 -0.00084 1.97865 A30 2.24714 -0.00001 0.00000 -0.00227 -0.00227 2.24487 D1 0.00458 0.00005 0.00000 0.00341 0.00341 0.00799 D2 -2.96746 0.00029 0.00000 0.00822 0.00822 -2.95924 D3 2.96913 0.00003 0.00000 0.00129 0.00129 2.97042 D4 -0.00291 0.00027 0.00000 0.00610 0.00610 0.00319 D5 -0.02706 -0.00008 0.00000 -0.00321 -0.00321 -0.03027 D6 3.12911 0.00003 0.00000 -0.00258 -0.00257 3.12654 D7 -2.98851 -0.00009 0.00000 -0.00125 -0.00125 -2.98976 D8 0.16766 0.00002 0.00000 -0.00061 -0.00061 0.16704 D9 0.65248 -0.00012 0.00000 -0.00735 -0.00735 0.64513 D10 -2.85175 -0.00023 0.00000 -0.00406 -0.00406 -2.85581 D11 -0.80192 0.00040 0.00000 0.00412 0.00413 -0.79779 D12 -2.67239 -0.00014 0.00000 -0.00951 -0.00951 -2.68191 D13 0.10656 -0.00025 0.00000 -0.00623 -0.00623 0.10034 D14 2.15639 0.00038 0.00000 0.00196 0.00196 2.15835 D15 0.02176 0.00000 0.00000 -0.00131 -0.00131 0.02046 D16 -3.13979 0.00009 0.00000 0.00148 0.00148 -3.13831 D17 2.99102 -0.00020 0.00000 -0.00633 -0.00633 2.98469 D18 -0.17053 -0.00012 0.00000 -0.00354 -0.00354 -0.17408 D19 2.86321 -0.00010 0.00000 0.00113 0.00113 2.86434 D20 -0.63061 0.00031 0.00000 -0.01062 -0.01061 -0.64123 D21 -0.10284 0.00014 0.00000 0.00608 0.00607 -0.09677 D22 2.68651 0.00055 0.00000 -0.00567 -0.00567 2.68085 D23 -0.02644 -0.00003 0.00000 -0.00118 -0.00118 -0.02762 D24 3.11894 0.00002 0.00000 -0.00146 -0.00146 3.11748 D25 3.13597 -0.00012 0.00000 -0.00408 -0.00408 3.13189 D26 -0.00184 -0.00007 0.00000 -0.00436 -0.00436 -0.00620 D27 0.00352 0.00001 0.00000 0.00150 0.00150 0.00502 D28 -3.13190 -0.00004 0.00000 0.00049 0.00049 -3.13140 D29 3.14146 -0.00004 0.00000 0.00178 0.00178 -3.13995 D30 0.00605 -0.00009 0.00000 0.00077 0.00076 0.00681 D31 0.02366 0.00005 0.00000 0.00077 0.00077 0.02442 D32 -3.13313 -0.00007 0.00000 0.00010 0.00010 -3.13303 D33 -3.12436 0.00010 0.00000 0.00182 0.00182 -3.12254 D34 0.00204 -0.00001 0.00000 0.00115 0.00115 0.00319 D35 2.68050 0.00002 0.00000 -0.00315 -0.00314 2.67736 D36 -1.02136 -0.00004 0.00000 -0.00706 -0.00705 -1.02842 D37 0.51466 -0.00002 0.00000 -0.00597 -0.00599 0.50868 D38 3.09598 -0.00008 0.00000 -0.00988 -0.00990 3.08609 D39 -1.42409 0.00015 0.00000 -0.00278 -0.00277 -1.42686 D40 1.15723 0.00008 0.00000 -0.00670 -0.00669 1.15055 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.022515 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-1.057526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745522 0.740165 0.400761 2 6 0 0.735164 -0.713351 0.263326 3 6 0 1.950129 -1.364580 -0.209158 4 6 0 3.068250 -0.653143 -0.491821 5 6 0 3.076108 0.789039 -0.363401 6 6 0 1.967311 1.451180 0.047156 7 1 0 1.925989 -2.449539 -0.309593 8 1 0 3.985433 -1.138386 -0.824088 9 1 0 3.996847 1.315938 -0.611837 10 1 0 1.955763 2.536964 0.140976 11 6 0 -0.448683 -1.401210 0.376309 12 1 0 -0.537685 -2.425858 0.033956 13 1 0 -1.244371 -1.138900 1.066854 14 6 0 -0.427653 1.411773 0.645999 15 1 0 -1.223745 1.036378 1.282023 16 1 0 -0.502975 2.482455 0.494211 17 16 0 -1.554336 0.166486 -1.019514 18 8 0 -2.933939 0.137122 -0.661523 19 8 0 -0.974478 0.299370 -2.313151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460036 0.000000 3 C 2.500606 1.457216 0.000000 4 C 2.851855 2.452990 1.355077 0.000000 5 C 2.453154 2.851312 2.435096 1.447910 0.000000 6 C 1.457171 2.500022 2.827454 2.435311 1.355145 7 H 3.474523 2.181891 1.089865 2.136587 3.437158 8 H 3.940335 3.453603 2.138169 1.089536 2.180384 9 H 3.453692 3.939860 3.396525 2.180362 1.089543 10 H 2.181894 3.474101 3.917228 3.437273 2.136542 11 C 2.451980 1.373830 2.469496 3.698928 4.215271 12 H 3.435821 2.146028 2.715627 4.052372 4.853138 13 H 2.816778 2.178373 3.447313 4.611304 4.942581 14 C 1.373877 2.452496 3.754101 4.216616 3.699057 15 H 2.177700 2.817201 4.249905 4.941884 4.610567 16 H 2.145472 3.435036 4.616505 4.853646 4.051295 17 S 2.763265 2.767960 3.909234 4.724251 4.717951 18 O 3.876924 3.878269 5.129704 6.056367 6.052647 19 O 3.243150 3.253723 3.968481 4.535214 4.522006 6 7 8 9 10 6 C 0.000000 7 H 3.917216 0.000000 8 H 3.396724 2.495022 0.000000 9 H 2.138125 4.307971 2.463511 0.000000 10 H 1.089892 5.006906 4.308029 2.494726 0.000000 11 C 3.752531 2.684869 4.601241 5.303024 4.620168 12 H 4.615907 2.487624 4.780420 5.914394 5.555028 13 H 4.250082 3.696425 5.561161 6.026159 4.960855 14 C 2.469011 4.621960 5.304696 4.600819 2.683612 15 H 3.446708 4.960411 6.025018 5.560525 3.696352 16 H 2.713982 5.556125 5.915590 4.778337 2.484580 17 S 3.897463 4.411375 5.694727 5.683579 4.391662 18 O 5.123595 5.516663 7.037831 7.030496 5.505673 19 O 3.943581 4.470285 5.374492 5.351817 4.428982 11 12 13 14 15 11 C 0.000000 12 H 1.083989 0.000000 13 H 1.085715 1.795145 0.000000 14 C 2.825960 3.887688 2.711103 0.000000 15 H 2.713461 3.743718 2.185991 1.085915 0.000000 16 H 3.885833 4.929967 3.740561 1.084007 1.797581 17 S 2.372437 2.977184 2.480533 2.365183 2.482554 18 O 3.101622 3.576953 2.733160 3.100939 2.740583 19 O 3.225155 3.623061 3.683191 3.208275 3.678395 16 17 18 19 16 H 0.000000 17 S 2.959803 0.000000 18 O 3.570139 1.425596 0.000000 19 O 3.587402 1.423864 2.567818 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 0.653649 -0.718702 -0.654283 2 6 0 0.658097 0.741176 -0.633250 3 6 0 1.808251 1.413415 -0.042724 4 6 0 2.857498 0.713423 0.452579 5 6 0 2.849558 -0.734404 0.439199 6 6 0 1.795364 -1.413836 -0.074090 7 1 0 1.795642 2.503149 -0.031511 8 1 0 3.729088 1.212585 0.874783 9 1 0 3.712738 -1.250814 0.857940 10 1 0 1.771696 -2.503426 -0.083855 11 6 0 -0.480951 1.432105 -0.968800 12 1 0 -0.593678 2.481960 -0.723591 13 1 0 -1.175944 1.124865 -1.744278 14 6 0 -0.488056 -1.393500 -1.013024 15 1 0 -1.176177 -1.060758 -1.784376 16 1 0 -0.609513 -2.447522 -0.790860 17 16 0 -1.811129 -0.004756 0.370797 18 8 0 -3.124461 0.012553 -0.183444 19 8 0 -1.425069 -0.040305 1.740864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049584 0.7009394 0.6544889 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 337.6986087930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003061 -0.000036 -0.000820 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400929448966E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 0.000479313 -0.000296437 -0.000019074 2 6 0.000035912 0.000139318 0.000401558 3 6 0.000182148 0.000134594 -0.000239827 4 6 -0.000151607 -0.000157605 0.000119406 5 6 -0.000180350 0.000180546 0.000100292 6 6 0.000242852 -0.000090541 -0.000292998 7 1 0.000013486 0.000003915 0.000022300 8 1 -0.000041485 0.000000928 -0.000088807 9 1 0.000004974 0.000001215 0.000055362 10 1 0.000035220 -0.000008053 0.000061790 11 6 0.000019705 -0.000378862 0.000106052 12 1 0.000000320 0.000011541 -0.000142298 13 1 -0.000060682 0.000180892 -0.000072692 14 6 -0.000410584 0.000326458 -0.000266168 15 1 -0.000016967 -0.000031002 -0.000075196 16 1 -0.000000949 0.000114528 0.000289550 17 16 -0.000076253 -0.000081205 0.000063708 18 8 -0.000102910 0.000035732 -0.000019249 19 8 0.000027858 -0.000085962 -0.000003708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479313 RMS 0.000168665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629296 RMS 0.000108628 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06974 0.00677 0.01157 0.01259 0.01328 Eigenvalues --- 0.01578 0.01821 0.02083 0.02727 0.02999 Eigenvalues --- 0.03028 0.03236 0.03754 0.04403 0.05122 Eigenvalues --- 0.06098 0.08205 0.09456 0.10221 0.10487 Eigenvalues --- 0.10699 0.10913 0.11215 0.11342 0.11789 Eigenvalues --- 0.14508 0.15465 0.15647 0.16630 0.19157 Eigenvalues --- 0.22738 0.25246 0.25785 0.26244 0.26431 Eigenvalues --- 0.26662 0.27286 0.27713 0.28166 0.28202 Eigenvalues --- 0.34552 0.44230 0.47416 0.48820 0.50215 Eigenvalues --- 0.52000 0.53194 0.53641 0.59895 0.70780 Eigenvalues --- 0.78777 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.46574 -0.45755 -0.36229 0.24906 0.22449 A27 A30 D14 D2 A28 1 0.19986 -0.17150 0.16521 0.15164 0.14489 RFO step: Lambda0=5.382798009D-08 Lambda=-8.63776226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258440 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00002 0.00000 -0.00043 -0.00043 2.75864 R2 2.75365 0.00012 0.00000 0.00039 0.00039 2.75405 R3 2.59625 0.00063 0.00000 0.00147 0.00147 2.59772 R4 2.75374 0.00007 0.00000 0.00036 0.00036 2.75410 R5 2.59616 0.00012 0.00000 0.00075 0.00075 2.59691 R6 2.56072 -0.00022 0.00000 -0.00057 -0.00057 2.56016 R7 2.05955 -0.00001 0.00000 0.00004 0.00004 2.05959 R8 2.73615 0.00003 0.00000 0.00021 0.00021 2.73637 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56085 -0.00027 0.00000 -0.00074 -0.00074 2.56011 R11 2.05894 -0.00001 0.00000 0.00000 0.00000 2.05894 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04844 0.00003 0.00000 -0.00012 -0.00012 2.04832 R14 2.05170 0.00004 0.00000 0.00019 0.00019 2.05190 R15 2.05208 -0.00002 0.00000 -0.00015 -0.00015 2.05193 R16 2.04848 0.00007 0.00000 -0.00031 -0.00031 2.04816 R17 4.46955 0.00011 0.00000 0.00513 0.00513 4.47468 R18 2.69399 0.00009 0.00000 0.00004 0.00004 2.69403 R19 2.69071 0.00001 0.00000 -0.00008 -0.00008 2.69063 A1 2.05881 -0.00005 0.00000 0.00036 0.00036 2.05917 A2 2.09140 0.00011 0.00000 0.00038 0.00039 2.09178 A3 2.11855 -0.00006 0.00000 -0.00057 -0.00057 2.11798 A4 2.05953 -0.00007 0.00000 -0.00061 -0.00062 2.05891 A5 2.09073 0.00014 0.00000 0.00078 0.00078 2.09151 A6 2.11925 -0.00009 0.00000 -0.00101 -0.00101 2.11824 A7 2.11878 0.00005 0.00000 0.00037 0.00037 2.11915 A8 2.04463 -0.00002 0.00000 -0.00006 -0.00006 2.04457 A9 2.11965 -0.00003 0.00000 -0.00032 -0.00032 2.11933 A10 2.10472 0.00002 0.00000 0.00006 0.00006 2.10478 A11 2.12280 -0.00002 0.00000 -0.00023 -0.00023 2.12257 A12 2.05566 0.00000 0.00000 0.00017 0.00017 2.05583 A13 2.10495 0.00000 0.00000 -0.00017 -0.00017 2.10477 A14 2.05561 0.00001 0.00000 0.00023 0.00023 2.05584 A15 2.12261 -0.00001 0.00000 -0.00006 -0.00006 2.12256 A16 2.11899 0.00004 0.00000 0.00004 0.00004 2.11903 A17 2.04466 -0.00001 0.00000 0.00003 0.00003 2.04469 A18 2.11943 -0.00004 0.00000 -0.00008 -0.00008 2.11935 A19 2.11537 0.00002 0.00000 0.00003 0.00003 2.11541 A20 2.16864 -0.00007 0.00000 -0.00162 -0.00162 2.16702 A21 1.94881 0.00011 0.00000 0.00190 0.00190 1.95071 A22 2.16708 0.00002 0.00000 -0.00067 -0.00067 2.16640 A23 2.11434 -0.00005 0.00000 0.00096 0.00096 2.11530 A24 1.59450 0.00016 0.00000 -0.00135 -0.00135 1.59314 A25 1.95252 -0.00002 0.00000 0.00005 0.00006 1.95258 A26 1.45172 -0.00022 0.00000 -0.00305 -0.00305 1.44867 A27 1.96962 0.00019 0.00000 0.00323 0.00323 1.97285 A28 1.87026 0.00002 0.00000 -0.00209 -0.00209 1.86817 A29 1.97865 0.00006 0.00000 0.00199 0.00199 1.98064 A30 2.24487 -0.00004 0.00000 0.00025 0.00025 2.24512 D1 0.00799 -0.00005 0.00000 -0.00368 -0.00368 0.00431 D2 -2.95924 0.00008 0.00000 0.00173 0.00173 -2.95750 D3 2.97042 -0.00007 0.00000 -0.00265 -0.00265 2.96777 D4 0.00319 0.00006 0.00000 0.00276 0.00277 0.00596 D5 -0.03027 0.00000 0.00000 0.00269 0.00269 -0.02757 D6 3.12654 0.00005 0.00000 0.00342 0.00342 3.12996 D7 -2.98976 0.00000 0.00000 0.00154 0.00154 -2.98822 D8 0.16704 0.00005 0.00000 0.00226 0.00226 0.16931 D9 0.64513 0.00003 0.00000 -0.00500 -0.00500 0.64013 D10 -2.85581 -0.00013 0.00000 -0.00377 -0.00377 -2.85958 D11 -0.79779 0.00019 0.00000 -0.00043 -0.00043 -0.79823 D12 -2.68191 0.00001 0.00000 -0.00383 -0.00383 -2.68574 D13 0.10034 -0.00015 0.00000 -0.00259 -0.00259 0.09774 D14 2.15835 0.00018 0.00000 0.00074 0.00074 2.15909 D15 0.02046 0.00005 0.00000 0.00160 0.00160 0.02205 D16 -3.13831 0.00004 0.00000 0.00146 0.00145 -3.13685 D17 2.98469 -0.00005 0.00000 -0.00372 -0.00372 2.98097 D18 -0.17408 -0.00006 0.00000 -0.00386 -0.00386 -0.17794 D19 2.86434 -0.00017 0.00000 -0.00536 -0.00536 2.85898 D20 -0.64123 0.00007 0.00000 -0.00390 -0.00390 -0.64513 D21 -0.09677 -0.00004 0.00000 0.00020 0.00020 -0.09658 D22 2.68085 0.00021 0.00000 0.00165 0.00166 2.68250 D23 -0.02762 -0.00001 0.00000 0.00163 0.00163 -0.02599 D24 3.11748 0.00002 0.00000 0.00247 0.00247 3.11995 D25 3.13189 0.00000 0.00000 0.00177 0.00177 3.13366 D26 -0.00620 0.00003 0.00000 0.00262 0.00262 -0.00359 D27 0.00502 -0.00004 0.00000 -0.00276 -0.00276 0.00226 D28 -3.13140 -0.00003 0.00000 -0.00318 -0.00318 -3.13459 D29 -3.13995 -0.00007 0.00000 -0.00357 -0.00357 3.13967 D30 0.00681 -0.00006 0.00000 -0.00399 -0.00399 0.00282 D31 0.02442 0.00004 0.00000 0.00050 0.00050 0.02493 D32 -3.13303 -0.00001 0.00000 -0.00026 -0.00025 -3.13328 D33 -3.12254 0.00003 0.00000 0.00094 0.00094 -3.12160 D34 0.00319 -0.00002 0.00000 0.00018 0.00018 0.00338 D35 2.67736 0.00002 0.00000 0.00102 0.00103 2.67839 D36 -1.02842 0.00005 0.00000 0.00124 0.00124 -1.02717 D37 0.50868 0.00000 0.00000 0.00137 0.00136 0.51004 D38 3.08609 0.00004 0.00000 0.00158 0.00158 3.08767 D39 -1.42686 0.00010 0.00000 0.00244 0.00244 -1.42442 D40 1.15055 0.00014 0.00000 0.00266 0.00266 1.15320 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.013459 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-4.293443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745871 0.740638 0.401720 2 6 0 0.735317 -0.712845 0.266380 3 6 0 1.949634 -1.363880 -0.208623 4 6 0 3.067060 -0.652791 -0.493455 5 6 0 3.076104 0.789327 -0.363129 6 6 0 1.968094 1.451432 0.048318 7 1 0 1.925477 -2.448866 -0.308992 8 1 0 3.982694 -1.138206 -0.829719 9 1 0 3.997256 1.315988 -0.610530 10 1 0 1.957412 2.537079 0.143822 11 6 0 -0.448917 -1.401199 0.377071 12 1 0 -0.537989 -2.424651 0.031378 13 1 0 -1.244276 -1.138956 1.068178 14 6 0 -0.427597 1.413585 0.646247 15 1 0 -1.225239 1.036958 1.279458 16 1 0 -0.502383 2.484426 0.496510 17 16 0 -1.553457 0.164065 -1.020508 18 8 0 -2.933055 0.137547 -0.662181 19 8 0 -0.973356 0.292248 -2.314462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459809 0.000000 3 C 2.500112 1.457409 0.000000 4 C 2.851473 2.453158 1.354776 0.000000 5 C 2.453029 2.851682 2.434976 1.448023 0.000000 6 C 1.457378 2.500278 2.827073 2.434953 1.354754 7 H 3.474121 2.182041 1.089886 2.136147 3.436971 8 H 3.939990 3.453668 2.137761 1.089535 2.180595 9 H 3.453576 3.940227 3.396466 2.180611 1.089542 10 H 2.182097 3.474270 3.916856 3.436963 2.136144 11 C 2.452670 1.374224 2.469307 3.698652 4.215693 12 H 3.435768 2.146348 2.714977 4.051088 4.852521 13 H 2.817396 2.177897 3.447009 4.611146 4.942934 14 C 1.374656 2.453238 3.754510 4.216806 3.699251 15 H 2.177959 2.816366 4.249497 4.941892 4.610961 16 H 2.146607 3.436191 4.617257 4.854182 4.051902 17 S 2.764431 2.768310 3.907099 4.721676 4.717620 18 O 3.876867 3.878446 5.128416 6.054294 6.051796 19 O 3.245680 3.254308 3.964996 4.531460 4.522490 6 7 8 9 10 6 C 0.000000 7 H 3.916863 0.000000 8 H 3.396438 2.494219 0.000000 9 H 2.137738 4.307821 2.464006 0.000000 10 H 1.089892 5.006567 4.307815 2.494208 0.000000 11 C 3.753335 2.684406 4.600509 5.303482 4.621132 12 H 4.615708 2.486987 4.778389 5.913787 5.555037 13 H 4.250829 3.695916 5.560866 6.026481 4.961701 14 C 2.469471 4.622550 5.304789 4.600906 2.683829 15 H 3.447444 4.959955 6.025158 5.560968 3.697202 16 H 2.714997 5.557042 5.915933 4.778864 2.485509 17 S 3.898850 4.408701 5.690456 5.683787 4.394664 18 O 5.123706 5.515397 7.034430 7.029979 5.506729 19 O 3.946969 4.465294 5.367783 5.353356 4.435294 11 12 13 14 15 11 C 0.000000 12 H 1.083924 0.000000 13 H 1.085816 1.796332 0.000000 14 C 2.827706 3.888741 2.713016 0.000000 15 H 2.713225 3.743361 2.186230 1.085835 0.000000 16 H 3.887828 4.931192 3.742473 1.083842 1.797412 17 S 2.371347 2.973061 2.481142 2.367897 2.481837 18 O 3.101407 3.575224 2.734150 3.101222 2.737798 19 O 3.222910 3.615806 3.682933 3.212639 3.678900 16 17 18 19 16 H 0.000000 17 S 2.964824 0.000000 18 O 3.571914 1.425619 0.000000 19 O 3.595696 1.423821 2.567953 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 0.654537 -0.722144 -0.652020 2 6 0 0.657888 0.737605 -0.639186 3 6 0 1.806383 1.413279 -0.048877 4 6 0 2.855130 0.716763 0.451537 5 6 0 2.849826 -0.731222 0.442498 6 6 0 1.797185 -1.413709 -0.068888 7 1 0 1.792871 2.503061 -0.042295 8 1 0 3.724136 1.218928 0.875499 9 1 0 3.713919 -1.245023 0.862562 10 1 0 1.775513 -2.503365 -0.075646 11 6 0 -0.482368 1.426879 -0.975652 12 1 0 -0.596572 2.476749 -0.731475 13 1 0 -1.176567 1.115843 -1.750468 14 6 0 -0.486975 -1.400645 -1.007359 15 1 0 -1.177143 -1.070217 -1.777764 16 1 0 -0.606786 -2.454165 -0.782742 17 16 0 -1.810692 -0.002897 0.371412 18 8 0 -3.123954 0.008151 -0.183215 19 8 0 -1.424537 -0.027689 1.741644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033613 0.7010525 0.6546902 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 337.6885238578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002499 -0.000004 -0.000253 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400504004983E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000382372 0.000427591 0.000360570 2 6 -0.000212477 -0.000139371 -0.000139018 3 6 -0.000063871 -0.000051796 -0.000051588 4 6 0.000100449 0.000004235 0.000020367 5 6 0.000126221 -0.000027660 -0.000026396 6 6 -0.000139814 0.000045510 -0.000059399 7 1 -0.000025217 -0.000006025 -0.000001567 8 1 0.000008048 0.000023140 -0.000031695 9 1 0.000021219 -0.000022600 0.000007684 10 1 -0.000010895 0.000004450 0.000048859 11 6 0.000299344 0.000031836 0.000179218 12 1 0.000018255 -0.000027074 0.000003587 13 1 -0.000077795 0.000091985 -0.000119562 14 6 0.000473204 -0.000365055 -0.000356179 15 1 -0.000010995 0.000014942 -0.000022191 16 1 0.000031539 0.000072030 0.000165012 17 16 -0.000123524 -0.000015915 0.000061954 18 8 -0.000074381 0.000010408 -0.000034702 19 8 0.000043065 -0.000070633 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473204 RMS 0.000151903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496698 RMS 0.000083025 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06972 0.00538 0.01039 0.01202 0.01334 Eigenvalues --- 0.01527 0.01809 0.02047 0.02725 0.02996 Eigenvalues --- 0.03083 0.03255 0.03813 0.04224 0.05016 Eigenvalues --- 0.06177 0.08219 0.09371 0.10148 0.10449 Eigenvalues --- 0.10680 0.10913 0.11204 0.11337 0.11707 Eigenvalues --- 0.14541 0.15487 0.15644 0.16644 0.19066 Eigenvalues --- 0.22831 0.25174 0.25783 0.26240 0.26401 Eigenvalues --- 0.26665 0.27304 0.27692 0.28059 0.28180 Eigenvalues --- 0.34564 0.44714 0.47444 0.48811 0.50216 Eigenvalues --- 0.52069 0.53244 0.53671 0.59742 0.70900 Eigenvalues --- 0.78643 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D9 D11 1 -0.49784 -0.42931 -0.36134 0.24827 0.24625 A27 A30 D12 D14 A28 1 0.17809 -0.16751 0.15584 0.15382 0.15057 RFO step: Lambda0=3.381407337D-07 Lambda=-5.08389499D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357569 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00007 0.00000 0.00009 0.00009 2.75873 R2 2.75405 0.00000 0.00000 -0.00020 -0.00020 2.75385 R3 2.59772 -0.00050 0.00000 -0.00172 -0.00172 2.59600 R4 2.75410 0.00004 0.00000 -0.00029 -0.00029 2.75381 R5 2.59691 -0.00025 0.00000 0.00018 0.00018 2.59709 R6 2.56016 0.00011 0.00000 0.00037 0.00037 2.56053 R7 2.05959 0.00001 0.00000 0.00001 0.00001 2.05960 R8 2.73637 0.00002 0.00000 -0.00015 -0.00015 2.73622 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56011 0.00017 0.00000 0.00048 0.00048 2.56060 R11 2.05894 0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00001 0.00000 0.00002 0.00002 2.05961 R13 2.04832 0.00002 0.00000 0.00036 0.00036 2.04868 R14 2.05190 0.00000 0.00000 0.00019 0.00019 2.05209 R15 2.05193 -0.00001 0.00000 0.00026 0.00026 2.05219 R16 2.04816 0.00005 0.00000 0.00014 0.00014 2.04831 R17 4.47468 0.00010 0.00000 0.00143 0.00143 4.47611 R18 2.69403 0.00006 0.00000 0.00012 0.00012 2.69415 R19 2.69063 0.00002 0.00000 0.00015 0.00015 2.69078 A1 2.05917 -0.00004 0.00000 -0.00021 -0.00021 2.05896 A2 2.09178 0.00007 0.00000 -0.00066 -0.00066 2.09113 A3 2.11798 -0.00003 0.00000 0.00087 0.00087 2.11885 A4 2.05891 0.00004 0.00000 0.00032 0.00032 2.05923 A5 2.09151 -0.00001 0.00000 -0.00093 -0.00093 2.09057 A6 2.11824 -0.00002 0.00000 0.00034 0.00034 2.11858 A7 2.11915 0.00000 0.00000 -0.00009 -0.00009 2.11907 A8 2.04457 -0.00002 0.00000 -0.00006 -0.00006 2.04451 A9 2.11933 0.00002 0.00000 0.00016 0.00016 2.11949 A10 2.10478 -0.00002 0.00000 -0.00007 -0.00007 2.10471 A11 2.12257 0.00004 0.00000 0.00024 0.00024 2.12281 A12 2.05583 -0.00002 0.00000 -0.00018 -0.00018 2.05565 A13 2.10477 -0.00001 0.00000 -0.00001 -0.00001 2.10476 A14 2.05584 -0.00002 0.00000 -0.00019 -0.00019 2.05566 A15 2.12256 0.00003 0.00000 0.00020 0.00020 2.12276 A16 2.11903 0.00003 0.00000 0.00008 0.00008 2.11911 A17 2.04469 -0.00004 0.00000 -0.00022 -0.00022 2.04447 A18 2.11935 0.00001 0.00000 0.00012 0.00012 2.11946 A19 2.11541 -0.00002 0.00000 -0.00072 -0.00072 2.11468 A20 2.16702 0.00004 0.00000 0.00022 0.00022 2.16723 A21 1.95071 0.00002 0.00000 -0.00075 -0.00076 1.94995 A22 2.16640 0.00007 0.00000 0.00044 0.00044 2.16684 A23 2.11530 -0.00011 0.00000 0.00074 0.00074 2.11604 A24 1.59314 0.00021 0.00000 -0.00050 -0.00050 1.59264 A25 1.95258 0.00000 0.00000 -0.00149 -0.00149 1.95108 A26 1.44867 -0.00017 0.00000 -0.00269 -0.00269 1.44598 A27 1.97285 0.00009 0.00000 0.00420 0.00420 1.97705 A28 1.86817 0.00007 0.00000 -0.00098 -0.00099 1.86719 A29 1.98064 0.00001 0.00000 0.00263 0.00263 1.98327 A30 2.24512 -0.00004 0.00000 -0.00060 -0.00060 2.24452 D1 0.00431 0.00001 0.00000 -0.00133 -0.00133 0.00298 D2 -2.95750 0.00000 0.00000 0.00031 0.00031 -2.95720 D3 2.96777 -0.00001 0.00000 -0.00122 -0.00122 2.96655 D4 0.00596 -0.00002 0.00000 0.00042 0.00042 0.00637 D5 -0.02757 -0.00002 0.00000 0.00081 0.00081 -0.02677 D6 3.12996 0.00002 0.00000 0.00236 0.00236 3.13232 D7 -2.98822 -0.00001 0.00000 0.00086 0.00086 -2.98736 D8 0.16931 0.00003 0.00000 0.00242 0.00242 0.17173 D9 0.64013 0.00007 0.00000 -0.00254 -0.00254 0.63758 D10 -2.85958 -0.00009 0.00000 -0.00395 -0.00395 -2.86353 D11 -0.79823 0.00013 0.00000 0.00108 0.00108 -0.79715 D12 -2.68574 0.00004 0.00000 -0.00255 -0.00255 -2.68829 D13 0.09774 -0.00011 0.00000 -0.00395 -0.00395 0.09379 D14 2.15909 0.00011 0.00000 0.00108 0.00108 2.16017 D15 0.02205 0.00001 0.00000 0.00026 0.00026 0.02232 D16 -3.13685 0.00001 0.00000 0.00127 0.00127 -3.13558 D17 2.98097 0.00001 0.00000 -0.00154 -0.00154 2.97943 D18 -0.17794 0.00001 0.00000 -0.00053 -0.00053 -0.17847 D19 2.85898 0.00002 0.00000 0.00223 0.00223 2.86121 D20 -0.64513 0.00015 0.00000 -0.00232 -0.00232 -0.64744 D21 -0.09658 0.00001 0.00000 0.00393 0.00393 -0.09264 D22 2.68250 0.00013 0.00000 -0.00061 -0.00061 2.68189 D23 -0.02599 -0.00001 0.00000 0.00136 0.00136 -0.02463 D24 3.11995 0.00001 0.00000 0.00217 0.00217 3.12212 D25 3.13366 -0.00001 0.00000 0.00031 0.00031 3.13397 D26 -0.00359 0.00001 0.00000 0.00112 0.00112 -0.00247 D27 0.00226 -0.00001 0.00000 -0.00192 -0.00192 0.00033 D28 -3.13459 -0.00001 0.00000 -0.00284 -0.00284 -3.13743 D29 3.13967 -0.00002 0.00000 -0.00270 -0.00270 3.13696 D30 0.00282 -0.00002 0.00000 -0.00362 -0.00362 -0.00080 D31 0.02493 0.00002 0.00000 0.00080 0.00080 0.02573 D32 -3.13328 -0.00002 0.00000 -0.00083 -0.00083 -3.13411 D33 -3.12160 0.00002 0.00000 0.00175 0.00175 -3.11984 D34 0.00338 -0.00002 0.00000 0.00013 0.00013 0.00350 D35 2.67839 0.00004 0.00000 0.00604 0.00604 2.68442 D36 -1.02717 0.00008 0.00000 0.00708 0.00708 -1.02009 D37 0.51004 -0.00001 0.00000 0.00538 0.00537 0.51541 D38 3.08767 0.00003 0.00000 0.00642 0.00641 3.09408 D39 -1.42442 0.00005 0.00000 0.00797 0.00797 -1.41645 D40 1.15320 0.00010 0.00000 0.00901 0.00901 1.16222 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.024349 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-2.373279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745872 0.741771 0.402207 2 6 0 0.735168 -0.711737 0.266646 3 6 0 1.948646 -1.363043 -0.209657 4 6 0 3.066177 -0.652103 -0.495385 5 6 0 3.076196 0.789741 -0.363001 6 6 0 1.968328 1.452145 0.049193 7 1 0 1.923600 -2.447905 -0.311205 8 1 0 3.980853 -1.137273 -0.834594 9 1 0 3.998130 1.315853 -0.608618 10 1 0 1.958484 2.537601 0.147022 11 6 0 -0.449941 -1.398863 0.376759 12 1 0 -0.538645 -2.423063 0.032599 13 1 0 -1.244707 -1.137161 1.068911 14 6 0 -0.427229 1.413592 0.646480 15 1 0 -1.226119 1.035720 1.277603 16 1 0 -0.502281 2.485035 0.500681 17 16 0 -1.552056 0.161137 -1.019846 18 8 0 -2.932658 0.141091 -0.664729 19 8 0 -0.969164 0.279363 -2.313583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459855 0.000000 3 C 2.500257 1.457255 0.000000 4 C 2.851731 2.453131 1.354973 0.000000 5 C 2.453213 2.851544 2.435028 1.447943 0.000000 6 C 1.457274 2.500071 2.827131 2.435096 1.355011 7 H 3.474196 2.181871 1.089892 2.136425 3.437079 8 H 3.940252 3.453734 2.138079 1.089534 2.180410 9 H 3.453769 3.940067 3.396474 2.180415 1.089534 10 H 2.181869 3.474048 3.916930 3.437133 2.136450 11 C 2.452128 1.374318 2.469491 3.698834 4.215552 12 H 3.435516 2.146163 2.714581 4.050903 4.852390 13 H 2.817318 2.178192 3.447211 4.611510 4.943028 14 C 1.373746 2.452033 3.753326 4.216021 3.698949 15 H 2.177492 2.814656 4.247957 4.941259 4.611074 16 H 2.146288 3.435900 4.617286 4.854655 4.052834 17 S 2.764027 2.765568 3.903133 4.718527 4.716705 18 O 3.876952 3.879140 5.128025 6.053417 6.051291 19 O 3.245101 3.247246 3.954442 4.522991 4.519977 6 7 8 9 10 6 C 0.000000 7 H 3.916922 0.000000 8 H 3.396530 2.494791 0.000000 9 H 2.138081 4.307900 2.463572 0.000000 10 H 1.089901 5.006642 4.307928 2.494758 0.000000 11 C 3.752808 2.684675 4.600841 5.303394 4.620502 12 H 4.615455 2.486256 4.778195 5.913796 5.554902 13 H 4.250638 3.696071 5.561458 6.026502 4.961269 14 C 2.469196 4.621117 5.303930 4.600937 2.684116 15 H 3.447737 4.957892 6.024602 5.561392 3.698048 16 H 2.715623 5.556794 5.916296 4.780296 2.486604 17 S 3.899057 4.403347 5.686235 5.683929 4.396937 18 O 5.123301 5.514629 7.032759 7.029868 5.506857 19 O 3.948035 4.451471 5.356951 5.353057 4.441321 11 12 13 14 15 11 C 0.000000 12 H 1.084113 0.000000 13 H 1.085917 1.796111 0.000000 14 C 2.825451 3.887055 2.711653 0.000000 15 H 2.709459 3.739765 2.182959 1.085970 0.000000 16 H 3.886228 4.930503 3.740907 1.083919 1.796682 17 S 2.366171 2.968625 2.478497 2.368654 2.479799 18 O 3.101620 3.576654 2.736534 3.100921 2.735926 19 O 3.213095 3.604583 3.677462 3.215920 3.678956 16 17 18 19 16 H 0.000000 17 S 2.968928 0.000000 18 O 3.571973 1.425683 0.000000 19 O 3.605974 1.423901 2.567713 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 0.654621 -0.728496 -0.647121 2 6 0 0.656386 0.731357 -0.645289 3 6 0 1.803387 1.413042 -0.059382 4 6 0 2.852931 0.721626 0.446932 5 6 0 2.850289 -0.726315 0.447087 6 6 0 1.798401 -1.414085 -0.059427 7 1 0 1.787774 2.502822 -0.060110 8 1 0 3.720201 1.227901 0.869560 9 1 0 3.716040 -1.235668 0.869128 10 1 0 1.778946 -2.503812 -0.060009 11 6 0 -0.485608 1.415770 -0.986139 12 1 0 -0.600158 2.467971 -0.751511 13 1 0 -1.178983 1.098567 -1.759334 14 6 0 -0.485985 -1.409662 -0.996705 15 1 0 -1.178201 -1.084375 -1.767650 16 1 0 -0.604426 -2.462503 -0.767844 17 16 0 -1.809506 0.000216 0.371162 18 8 0 -3.124532 -0.000398 -0.179545 19 8 0 -1.419921 -0.003824 1.740725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046726 0.7015977 0.6551881 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 337.7461476234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004413 -0.000240 -0.000324 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400392040268E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000470574 -0.000226154 0.000108016 2 6 0.000040521 0.000062655 -0.000209525 3 6 0.000025706 0.000023165 -0.000079376 4 6 -0.000047176 -0.000034172 0.000018561 5 6 -0.000079912 0.000060564 0.000090387 6 6 0.000156941 -0.000012591 0.000018432 7 1 0.000004326 0.000004160 -0.000000966 8 1 -0.000000317 -0.000009185 0.000025121 9 1 -0.000021270 0.000010518 -0.000038572 10 1 0.000005557 -0.000003282 -0.000009994 11 6 0.000006606 -0.000254282 0.000224427 12 1 -0.000019011 0.000036439 -0.000059098 13 1 -0.000015082 0.000062583 -0.000024315 14 6 -0.000477439 0.000189167 -0.000107242 15 1 0.000029536 0.000062093 0.000059670 16 1 0.000017129 0.000041560 0.000016750 17 16 -0.000050177 0.000036950 0.000020161 18 8 -0.000048011 -0.000039586 -0.000029614 19 8 0.000001497 -0.000010601 -0.000022820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477439 RMS 0.000119336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575931 RMS 0.000076259 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07269 0.00626 0.01094 0.01189 0.01327 Eigenvalues --- 0.01520 0.01919 0.02020 0.02723 0.02991 Eigenvalues --- 0.03133 0.03255 0.03857 0.04099 0.04972 Eigenvalues --- 0.06109 0.08168 0.09367 0.10096 0.10407 Eigenvalues --- 0.10654 0.10913 0.11195 0.11334 0.11650 Eigenvalues --- 0.14560 0.15510 0.15643 0.16656 0.18989 Eigenvalues --- 0.22832 0.25137 0.25785 0.26239 0.26388 Eigenvalues --- 0.26668 0.27315 0.27698 0.28022 0.28179 Eigenvalues --- 0.34620 0.44947 0.47481 0.48808 0.50202 Eigenvalues --- 0.52111 0.53261 0.53691 0.59645 0.70955 Eigenvalues --- 0.78617 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.47961 -0.44369 -0.36886 0.24334 0.23358 A27 A30 D2 D14 A28 1 0.18132 -0.16547 0.15325 0.15131 0.14167 RFO step: Lambda0=1.867533905D-12 Lambda=-2.20678441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099428 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00010 0.00000 0.00015 0.00015 2.75888 R2 2.75385 0.00006 0.00000 -0.00004 -0.00004 2.75381 R3 2.59600 0.00058 0.00000 0.00115 0.00115 2.59716 R4 2.75381 0.00000 0.00000 0.00016 0.00016 2.75397 R5 2.59709 0.00011 0.00000 -0.00007 -0.00007 2.59702 R6 2.56053 -0.00006 0.00000 -0.00013 -0.00013 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73622 0.00001 0.00000 0.00006 0.00006 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56060 -0.00013 0.00000 -0.00018 -0.00018 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R13 2.04868 -0.00001 0.00000 -0.00021 -0.00021 2.04847 R14 2.05209 0.00001 0.00000 -0.00012 -0.00012 2.05197 R15 2.05219 -0.00001 0.00000 -0.00002 -0.00002 2.05216 R16 2.04831 0.00004 0.00000 0.00000 0.00000 2.04831 R17 4.47611 0.00008 0.00000 -0.00283 -0.00283 4.47328 R18 2.69415 0.00004 0.00000 0.00001 0.00001 2.69416 R19 2.69078 0.00002 0.00000 0.00004 0.00004 2.69082 A1 2.05896 -0.00002 0.00000 0.00018 0.00018 2.05914 A2 2.09113 0.00011 0.00000 -0.00015 -0.00015 2.09097 A3 2.11885 -0.00009 0.00000 -0.00017 -0.00017 2.11868 A4 2.05923 -0.00003 0.00000 -0.00026 -0.00026 2.05897 A5 2.09057 0.00008 0.00000 0.00070 0.00070 2.09127 A6 2.11858 -0.00004 0.00000 -0.00025 -0.00025 2.11833 A7 2.11907 0.00001 0.00000 0.00007 0.00007 2.11914 A8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 A9 2.11949 -0.00001 0.00000 -0.00010 -0.00010 2.11939 A10 2.10471 0.00002 0.00000 0.00004 0.00004 2.10475 A11 2.12281 -0.00002 0.00000 -0.00009 -0.00009 2.12272 A12 2.05565 0.00000 0.00000 0.00005 0.00005 2.05570 A13 2.10476 0.00002 0.00000 0.00001 0.00001 2.10477 A14 2.05566 0.00000 0.00000 0.00005 0.00005 2.05571 A15 2.12276 -0.00002 0.00000 -0.00006 -0.00006 2.12270 A16 2.11911 0.00001 0.00000 -0.00005 -0.00005 2.11906 A17 2.04447 0.00000 0.00000 0.00007 0.00007 2.04454 A18 2.11946 -0.00001 0.00000 -0.00001 -0.00001 2.11946 A19 2.11468 0.00003 0.00000 0.00038 0.00037 2.11506 A20 2.16723 -0.00004 0.00000 -0.00014 -0.00014 2.16709 A21 1.94995 0.00003 0.00000 0.00065 0.00065 1.95061 A22 2.16684 0.00003 0.00000 -0.00030 -0.00030 2.16654 A23 2.11604 -0.00005 0.00000 -0.00005 -0.00005 2.11598 A24 1.59264 0.00015 0.00000 0.00116 0.00116 1.59380 A25 1.95108 -0.00001 0.00000 -0.00026 -0.00026 1.95082 A26 1.44598 -0.00002 0.00000 0.00147 0.00147 1.44746 A27 1.97705 -0.00003 0.00000 -0.00094 -0.00094 1.97610 A28 1.86719 0.00011 0.00000 0.00097 0.00097 1.86816 A29 1.98327 -0.00001 0.00000 -0.00081 -0.00081 1.98247 A30 2.24452 -0.00006 0.00000 -0.00004 -0.00004 2.24449 D1 0.00298 -0.00002 0.00000 -0.00011 -0.00011 0.00287 D2 -2.95720 -0.00005 0.00000 -0.00124 -0.00124 -2.95844 D3 2.96655 -0.00005 0.00000 -0.00099 -0.00099 2.96556 D4 0.00637 -0.00008 0.00000 -0.00212 -0.00212 0.00425 D5 -0.02677 0.00001 0.00000 -0.00009 -0.00009 -0.02685 D6 3.13232 -0.00001 0.00000 -0.00046 -0.00046 3.13186 D7 -2.98736 0.00002 0.00000 0.00081 0.00081 -2.98655 D8 0.17173 0.00000 0.00000 0.00043 0.00043 0.17216 D9 0.63758 0.00009 0.00000 0.00311 0.00311 0.64070 D10 -2.86353 -0.00002 0.00000 0.00087 0.00087 -2.86266 D11 -0.79715 0.00002 0.00000 0.00051 0.00051 -0.79663 D12 -2.68829 0.00007 0.00000 0.00224 0.00224 -2.68605 D13 0.09379 -0.00005 0.00000 0.00000 0.00000 0.09378 D14 2.16017 0.00000 0.00000 -0.00036 -0.00036 2.15981 D15 0.02232 0.00002 0.00000 0.00026 0.00026 0.02258 D16 -3.13558 -0.00001 0.00000 0.00033 0.00033 -3.13525 D17 2.97943 0.00006 0.00000 0.00152 0.00152 2.98095 D18 -0.17847 0.00004 0.00000 0.00159 0.00159 -0.17688 D19 2.86121 -0.00004 0.00000 -0.00054 -0.00054 2.86067 D20 -0.64744 0.00006 0.00000 0.00267 0.00267 -0.64477 D21 -0.09264 -0.00007 0.00000 -0.00172 -0.00172 -0.09436 D22 2.68189 0.00003 0.00000 0.00149 0.00149 2.68338 D23 -0.02463 -0.00001 0.00000 -0.00022 -0.00022 -0.02485 D24 3.12212 -0.00002 0.00000 -0.00032 -0.00032 3.12180 D25 3.13397 0.00002 0.00000 -0.00029 -0.00029 3.13368 D26 -0.00247 0.00001 0.00000 -0.00039 -0.00039 -0.00286 D27 0.00033 0.00000 0.00000 0.00001 0.00001 0.00034 D28 -3.13743 0.00002 0.00000 0.00050 0.00050 -3.13693 D29 3.13696 0.00001 0.00000 0.00011 0.00011 3.13707 D30 -0.00080 0.00003 0.00000 0.00060 0.00060 -0.00020 D31 0.02573 0.00000 0.00000 0.00014 0.00014 0.02587 D32 -3.13411 0.00002 0.00000 0.00054 0.00054 -3.13357 D33 -3.11984 -0.00002 0.00000 -0.00037 -0.00037 -3.12021 D34 0.00350 -0.00001 0.00000 0.00003 0.00003 0.00353 D35 2.68442 -0.00002 0.00000 -0.00118 -0.00118 2.68325 D36 -1.02009 0.00001 0.00000 -0.00099 -0.00099 -1.02109 D37 0.51541 -0.00003 0.00000 -0.00063 -0.00063 0.51479 D38 3.09408 0.00001 0.00000 -0.00044 -0.00044 3.09364 D39 -1.41645 -0.00001 0.00000 -0.00092 -0.00092 -1.41737 D40 1.16222 0.00002 0.00000 -0.00073 -0.00073 1.16148 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004780 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-1.103323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746040 0.741402 0.402155 2 6 0 0.735248 -0.712180 0.266533 3 6 0 1.948928 -1.363244 -0.209838 4 6 0 3.066424 -0.652217 -0.495172 5 6 0 3.076364 0.789645 -0.362603 6 6 0 1.968455 1.451921 0.049375 7 1 0 1.924007 -2.448069 -0.311829 8 1 0 3.981205 -1.137372 -0.834119 9 1 0 3.998175 1.315906 -0.608371 10 1 0 1.958413 2.537404 0.146857 11 6 0 -0.449205 -1.400179 0.377793 12 1 0 -0.538035 -2.424130 0.033273 13 1 0 -1.244287 -1.137640 1.069169 14 6 0 -0.427827 1.413512 0.645389 15 1 0 -1.226000 1.036578 1.277957 16 1 0 -0.502902 2.484845 0.498788 17 16 0 -1.552892 0.162481 -1.019720 18 8 0 -2.933539 0.141344 -0.664821 19 8 0 -0.969919 0.281892 -2.313333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459935 0.000000 3 C 2.500202 1.457337 0.000000 4 C 2.851587 2.453196 1.354906 0.000000 5 C 2.453078 2.851686 2.435031 1.447977 0.000000 6 C 1.457254 2.500258 2.827141 2.435048 1.354916 7 H 3.474206 2.181962 1.089894 2.136310 3.437047 8 H 3.940109 3.453760 2.137965 1.089534 2.180472 9 H 3.453636 3.940213 3.396481 2.180477 1.089536 10 H 2.181891 3.474227 3.916935 3.437087 2.136358 11 C 2.452666 1.374282 2.469356 3.698806 4.215821 12 H 3.435915 2.146260 2.714695 4.051056 4.852725 13 H 2.817287 2.178026 3.447228 4.611401 4.942916 14 C 1.374357 2.452518 3.753765 4.216385 3.699271 15 H 2.177866 2.815605 4.248865 4.941752 4.611155 16 H 2.146809 3.436267 4.617512 4.854812 4.053005 17 S 2.764410 2.766778 3.904675 4.719847 4.717536 18 O 3.877861 3.880196 5.129257 6.054591 6.052318 19 O 3.244926 3.248305 3.956114 4.524416 4.520572 6 7 8 9 10 6 C 0.000000 7 H 3.916933 0.000000 8 H 3.396492 2.494550 0.000000 9 H 2.137965 4.307856 2.463701 0.000000 10 H 1.089898 5.006648 4.307897 2.494605 0.000000 11 C 3.753320 2.684360 4.600689 5.303662 4.621095 12 H 4.615898 2.486226 4.778247 5.914117 5.555355 13 H 4.250589 3.696277 5.561319 6.026394 4.961239 14 C 2.469590 4.621601 5.304292 4.601188 2.684364 15 H 3.447675 4.959106 6.025107 5.561318 3.697614 16 H 2.715973 5.557034 5.916445 4.780368 2.486904 17 S 3.899423 4.405100 5.687732 5.684535 4.396638 18 O 5.124180 5.515923 7.034021 7.030749 5.507369 19 O 3.947835 4.453484 5.358733 5.353321 4.440158 11 12 13 14 15 11 C 0.000000 12 H 1.084002 0.000000 13 H 1.085855 1.796365 0.000000 14 C 2.826467 3.887715 2.711931 0.000000 15 H 2.711363 3.741528 2.184296 1.085957 0.000000 16 H 3.887278 4.931123 3.741307 1.083920 1.796511 17 S 2.369192 2.971411 2.479719 2.367157 2.479964 18 O 3.104070 3.578747 2.737899 3.100589 2.737063 19 O 3.216002 3.607719 3.678542 3.213793 3.678653 16 17 18 19 16 H 0.000000 17 S 2.966769 0.000000 18 O 3.571271 1.425688 0.000000 19 O 3.602657 1.423921 2.567712 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 0.654727 -0.726811 -0.648432 2 6 0 0.657016 0.733115 -0.643628 3 6 0 1.804447 1.412900 -0.056153 4 6 0 2.853681 0.719903 0.448461 5 6 0 2.850374 -0.728067 0.445517 6 6 0 1.798164 -1.414227 -0.062258 7 1 0 1.789354 2.502688 -0.054236 8 1 0 3.721275 1.224921 0.871925 9 1 0 3.715732 -1.238768 0.866740 10 1 0 1.778002 -2.503936 -0.064713 11 6 0 -0.483833 1.419453 -0.984298 12 1 0 -0.598136 2.471015 -0.747207 13 1 0 -1.177726 1.103337 -1.757385 14 6 0 -0.487054 -1.406977 -0.998527 15 1 0 -1.178181 -1.080922 -1.770106 16 1 0 -0.606092 -2.460044 -0.771012 17 16 0 -1.810172 -0.000815 0.370963 18 8 0 -3.125209 0.001340 -0.179726 19 8 0 -1.420618 -0.008962 1.740538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044778 0.7013475 0.6549156 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 337.7201713065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001130 0.000051 0.000140 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400263826094E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104227 0.000014211 0.000121848 2 6 -0.000030424 0.000031392 -0.000118125 3 6 -0.000014860 0.000004706 -0.000092035 4 6 -0.000000705 -0.000009952 0.000023774 5 6 0.000005972 0.000010549 0.000029524 6 6 0.000020056 0.000011483 0.000028959 7 1 -0.000004037 -0.000000198 0.000010584 8 1 0.000005939 0.000000618 0.000015200 9 1 -0.000007281 0.000000238 -0.000024410 10 1 0.000000450 -0.000000327 0.000007597 11 6 0.000086582 -0.000011031 0.000149783 12 1 -0.000007332 0.000007944 -0.000026165 13 1 -0.000025875 0.000041270 -0.000044019 14 6 0.000054024 -0.000081396 -0.000095292 15 1 0.000020623 0.000010123 0.000013483 16 1 0.000052723 0.000026457 0.000004356 17 16 -0.000028129 -0.000027825 0.000008960 18 8 -0.000019982 -0.000020947 -0.000014576 19 8 -0.000003518 -0.000007315 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149783 RMS 0.000044997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128641 RMS 0.000028910 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07337 0.00444 0.00860 0.01096 0.01324 Eigenvalues --- 0.01552 0.01890 0.02060 0.02727 0.02986 Eigenvalues --- 0.03130 0.03251 0.03700 0.03989 0.04948 Eigenvalues --- 0.06035 0.08145 0.09256 0.10037 0.10346 Eigenvalues --- 0.10634 0.10913 0.11168 0.11329 0.11521 Eigenvalues --- 0.14634 0.15478 0.15638 0.16638 0.18817 Eigenvalues --- 0.22873 0.25112 0.25782 0.26242 0.26381 Eigenvalues --- 0.26668 0.27346 0.27722 0.28003 0.28180 Eigenvalues --- 0.34776 0.45474 0.47525 0.48807 0.50194 Eigenvalues --- 0.52163 0.53317 0.53747 0.59540 0.71072 Eigenvalues --- 0.79116 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.47799 -0.45101 -0.37325 0.23925 0.21939 A27 D2 A30 D14 A28 1 0.18062 0.16224 -0.16171 0.14766 0.13603 RFO step: Lambda0=1.251271198D-08 Lambda=-1.43581931D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183210 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75888 -0.00007 0.00000 -0.00019 -0.00019 2.75869 R2 2.75381 0.00001 0.00000 0.00007 0.00007 2.75388 R3 2.59716 -0.00013 0.00000 -0.00084 -0.00084 2.59631 R4 2.75397 0.00000 0.00000 0.00020 0.00020 2.75417 R5 2.59702 -0.00006 0.00000 -0.00036 -0.00036 2.59666 R6 2.56040 0.00000 0.00000 -0.00012 -0.00012 2.56029 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00009 0.00009 2.73637 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05961 0.00000 0.00000 0.00001 0.00001 2.05961 R13 2.04847 0.00000 0.00000 0.00007 0.00007 2.04854 R14 2.05197 0.00000 0.00000 -0.00017 -0.00017 2.05180 R15 2.05216 -0.00001 0.00000 0.00015 0.00015 2.05231 R16 2.04831 0.00002 0.00000 0.00022 0.00022 2.04853 R17 4.47328 0.00006 0.00000 -0.00496 -0.00496 4.46832 R18 2.69416 0.00002 0.00000 0.00009 0.00009 2.69425 R19 2.69082 0.00000 0.00000 0.00009 0.00009 2.69091 A1 2.05914 0.00001 0.00000 -0.00005 -0.00005 2.05909 A2 2.09097 -0.00002 0.00000 -0.00026 -0.00026 2.09072 A3 2.11868 0.00001 0.00000 0.00016 0.00016 2.11883 A4 2.05897 0.00002 0.00000 0.00004 0.00004 2.05901 A5 2.09127 -0.00007 0.00000 0.00017 0.00017 2.09144 A6 2.11833 0.00005 0.00000 -0.00001 -0.00001 2.11832 A7 2.11914 -0.00001 0.00000 0.00000 0.00000 2.11913 A8 2.04454 0.00000 0.00000 -0.00016 -0.00016 2.04437 A9 2.11939 0.00001 0.00000 0.00015 0.00015 2.11955 A10 2.10475 0.00000 0.00000 -0.00005 -0.00005 2.10470 A11 2.12272 0.00000 0.00000 0.00006 0.00006 2.12278 A12 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05569 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05571 0.00000 0.00000 -0.00002 -0.00002 2.05569 A15 2.12270 0.00000 0.00000 0.00002 0.00002 2.12272 A16 2.11906 -0.00001 0.00000 0.00004 0.00004 2.11911 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A18 2.11946 0.00001 0.00000 -0.00002 -0.00002 2.11944 A19 2.11506 0.00001 0.00000 0.00009 0.00009 2.11515 A20 2.16709 0.00000 0.00000 0.00059 0.00059 2.16768 A21 1.95061 0.00001 0.00000 0.00014 0.00014 1.95075 A22 2.16654 0.00001 0.00000 -0.00062 -0.00062 2.16592 A23 2.11598 -0.00004 0.00000 -0.00073 -0.00073 2.11526 A24 1.59380 0.00002 0.00000 0.00210 0.00210 1.59590 A25 1.95082 0.00002 0.00000 0.00038 0.00038 1.95120 A26 1.44746 -0.00004 0.00000 0.00120 0.00120 1.44866 A27 1.97610 0.00006 0.00000 -0.00068 -0.00068 1.97542 A28 1.86816 0.00005 0.00000 0.00222 0.00222 1.87038 A29 1.98247 0.00000 0.00000 -0.00176 -0.00176 1.98071 A30 2.24449 -0.00003 0.00000 -0.00077 -0.00077 2.24372 D1 0.00287 -0.00001 0.00000 -0.00173 -0.00173 0.00114 D2 -2.95844 -0.00003 0.00000 -0.00294 -0.00294 -2.96138 D3 2.96556 -0.00002 0.00000 -0.00264 -0.00264 2.96291 D4 0.00425 -0.00004 0.00000 -0.00385 -0.00385 0.00040 D5 -0.02685 0.00000 0.00000 0.00064 0.00064 -0.02621 D6 3.13186 0.00000 0.00000 0.00046 0.00046 3.13232 D7 -2.98655 0.00001 0.00000 0.00161 0.00161 -2.98494 D8 0.17216 0.00001 0.00000 0.00144 0.00144 0.17359 D9 0.64070 0.00005 0.00000 0.00505 0.00505 0.64574 D10 -2.86266 0.00000 0.00000 0.00174 0.00174 -2.86091 D11 -0.79663 0.00007 0.00000 0.00212 0.00212 -0.79451 D12 -2.68605 0.00003 0.00000 0.00408 0.00408 -2.68197 D13 0.09378 -0.00001 0.00000 0.00077 0.00077 0.09456 D14 2.15981 0.00006 0.00000 0.00115 0.00115 2.16096 D15 0.02258 0.00002 0.00000 0.00203 0.00203 0.02461 D16 -3.13525 0.00000 0.00000 0.00114 0.00114 -3.13411 D17 2.98095 0.00003 0.00000 0.00328 0.00328 2.98422 D18 -0.17688 0.00000 0.00000 0.00238 0.00238 -0.17450 D19 2.86067 -0.00002 0.00000 0.00034 0.00034 2.86101 D20 -0.64477 0.00006 0.00000 0.00324 0.00324 -0.64153 D21 -0.09436 -0.00003 0.00000 -0.00091 -0.00091 -0.09527 D22 2.68338 0.00005 0.00000 0.00198 0.00198 2.68537 D23 -0.02485 -0.00002 0.00000 -0.00115 -0.00115 -0.02600 D24 3.12180 -0.00002 0.00000 -0.00126 -0.00126 3.12054 D25 3.13368 0.00001 0.00000 -0.00022 -0.00022 3.13346 D26 -0.00286 0.00001 0.00000 -0.00033 -0.00033 -0.00319 D27 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D28 -3.13693 0.00002 0.00000 0.00048 0.00048 -3.13645 D29 3.13707 0.00000 0.00000 0.00008 0.00008 3.13715 D30 -0.00020 0.00002 0.00000 0.00059 0.00059 0.00039 D31 0.02587 0.00001 0.00000 0.00027 0.00027 0.02614 D32 -3.13357 0.00001 0.00000 0.00046 0.00046 -3.13312 D33 -3.12021 -0.00001 0.00000 -0.00026 -0.00026 -3.12047 D34 0.00353 -0.00001 0.00000 -0.00007 -0.00007 0.00346 D35 2.68325 0.00000 0.00000 -0.00253 -0.00253 2.68072 D36 -1.02109 0.00002 0.00000 -0.00314 -0.00314 -1.02422 D37 0.51479 -0.00001 0.00000 -0.00156 -0.00156 0.51323 D38 3.09364 0.00001 0.00000 -0.00217 -0.00217 3.09147 D39 -1.41737 -0.00002 0.00000 -0.00245 -0.00245 -1.41981 D40 1.16148 0.00000 0.00000 -0.00305 -0.00305 1.15843 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008411 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-7.119447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745982 0.741352 0.401743 2 6 0 0.735236 -0.712110 0.265908 3 6 0 1.948724 -1.363086 -0.211396 4 6 0 3.066670 -0.652245 -0.495135 5 6 0 3.076948 0.789542 -0.361254 6 6 0 1.968882 1.451792 0.050343 7 1 0 1.923276 -2.447792 -0.314510 8 1 0 3.981621 -1.137381 -0.833641 9 1 0 3.998997 1.315760 -0.606204 10 1 0 1.958985 2.537229 0.148384 11 6 0 -0.448593 -1.400472 0.379205 12 1 0 -0.537689 -2.424531 0.034958 13 1 0 -1.243966 -1.137152 1.069805 14 6 0 -0.428053 1.413084 0.642671 15 1 0 -1.225255 1.037399 1.277342 16 1 0 -0.502647 2.484330 0.494337 17 16 0 -1.553873 0.162681 -1.018662 18 8 0 -2.934537 0.138651 -0.663821 19 8 0 -0.972054 0.284848 -2.312590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500237 1.457444 0.000000 4 C 2.851682 2.453233 1.354845 0.000000 5 C 2.453138 2.851650 2.434985 1.448026 0.000000 6 C 1.457288 2.500164 2.827092 2.435088 1.354915 7 H 3.474144 2.181952 1.089893 2.136344 3.437074 8 H 3.940200 3.453822 2.137944 1.089532 2.180509 9 H 3.453694 3.940174 3.396425 2.180507 1.089532 10 H 2.181912 3.474130 3.916886 3.437124 2.136347 11 C 2.452535 1.374092 2.469279 3.698836 4.215908 12 H 3.435864 2.146173 2.714702 4.051345 4.853128 13 H 2.816910 2.178107 3.447577 4.611480 4.942709 14 C 1.373910 2.451865 3.753081 4.215836 3.698878 15 H 2.177176 2.815547 4.248860 4.941375 4.610356 16 H 2.146071 3.435369 4.616263 4.853574 4.051893 17 S 2.764371 2.766839 3.904847 4.720974 4.719072 18 O 3.878775 3.880131 5.128951 6.055448 6.054184 19 O 3.244634 3.249217 3.957480 4.526872 4.522924 6 7 8 9 10 6 C 0.000000 7 H 3.916880 0.000000 8 H 3.396522 2.494687 0.000000 9 H 2.137972 4.307903 2.463723 0.000000 10 H 1.089901 5.006593 4.307922 2.494602 0.000000 11 C 3.753364 2.684005 4.600762 5.303772 4.621168 12 H 4.616168 2.485763 4.778638 5.914590 5.555655 13 H 4.250215 3.696691 5.561463 6.026146 4.960745 14 C 2.469342 4.620747 5.303734 4.600862 2.684394 15 H 3.446703 4.959213 6.024739 5.560399 3.696407 16 H 2.715092 5.555642 5.915149 4.779283 2.486386 17 S 3.900561 4.404652 5.689121 5.686306 4.397800 18 O 5.126196 5.514530 7.034937 7.032979 5.509937 19 O 3.948963 4.454501 5.361803 5.355920 4.440788 11 12 13 14 15 11 C 0.000000 12 H 1.084039 0.000000 13 H 1.085764 1.796407 0.000000 14 C 2.825939 3.886981 2.711432 0.000000 15 H 2.711654 3.741821 2.184513 1.086037 0.000000 16 H 3.886883 4.930433 3.741103 1.084036 1.796905 17 S 2.370469 2.972610 2.479376 2.364531 2.478861 18 O 3.104306 3.578138 2.736998 3.100574 2.738156 19 O 3.218707 3.611148 3.679214 3.209739 3.676690 16 17 18 19 16 H 0.000000 17 S 2.963831 0.000000 18 O 3.571782 1.425736 0.000000 19 O 3.596791 1.423969 2.567324 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 0.654942 -0.725516 -0.649058 2 6 0 0.657082 0.734298 -0.641531 3 6 0 1.804162 1.413200 -0.052089 4 6 0 2.854190 0.719498 0.449732 5 6 0 2.851565 -0.728511 0.443061 6 6 0 1.799180 -1.413855 -0.065450 7 1 0 1.788265 2.502967 -0.047265 8 1 0 3.721994 1.223828 0.873579 9 1 0 3.717367 -1.239866 0.862564 10 1 0 1.779362 -2.503565 -0.070301 11 6 0 -0.482952 1.421269 -0.982884 12 1 0 -0.597574 2.472498 -0.744302 13 1 0 -1.177291 1.105693 -1.755663 14 6 0 -0.487281 -1.404627 -0.998006 15 1 0 -1.177273 -1.078767 -1.770796 16 1 0 -0.605954 -2.457859 -0.770511 17 16 0 -1.810664 -0.001905 0.370218 18 8 0 -3.125706 0.003934 -0.180555 19 8 0 -1.422245 -0.015057 1.740124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056790 0.7011439 0.6546462 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 337.7203625097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000994 0.000069 -0.000028 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400268742715E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000522319 -0.000290993 -0.000144443 2 6 0.000174413 -0.000001426 -0.000021075 3 6 -0.000090533 -0.000016460 0.000020818 4 6 0.000037054 0.000063472 0.000012078 5 6 0.000006483 -0.000031686 0.000001509 6 6 -0.000003500 0.000007507 -0.000009158 7 1 0.000005181 0.000000583 0.000000063 8 1 -0.000001364 0.000003215 -0.000007051 9 1 -0.000001221 -0.000001798 -0.000004775 10 1 0.000002078 -0.000002984 0.000013309 11 6 -0.000112851 -0.000045236 -0.000083755 12 1 -0.000003284 0.000013696 0.000008694 13 1 -0.000001217 0.000010554 0.000038684 14 6 -0.000496658 0.000302892 0.000150670 15 1 -0.000034846 0.000040599 -0.000009395 16 1 -0.000009908 0.000024600 0.000032953 17 16 0.000000007 -0.000058018 -0.000027428 18 8 -0.000005249 0.000008234 0.000017791 19 8 0.000013097 -0.000026751 0.000010511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522319 RMS 0.000119959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629190 RMS 0.000073847 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07757 0.00698 0.00748 0.01170 0.01321 Eigenvalues --- 0.01438 0.01933 0.02042 0.02724 0.02967 Eigenvalues --- 0.03138 0.03205 0.03413 0.03902 0.04913 Eigenvalues --- 0.06037 0.08119 0.08931 0.09977 0.10259 Eigenvalues --- 0.10606 0.10913 0.11154 0.11326 0.11471 Eigenvalues --- 0.14614 0.15445 0.15636 0.16629 0.18593 Eigenvalues --- 0.22841 0.24999 0.25769 0.26219 0.26362 Eigenvalues --- 0.26649 0.27394 0.27613 0.27942 0.28179 Eigenvalues --- 0.34955 0.45940 0.47562 0.48797 0.50189 Eigenvalues --- 0.52188 0.53379 0.53818 0.59396 0.71121 Eigenvalues --- 0.79056 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.51431 -0.40282 -0.33152 0.27491 0.26441 A27 D14 A30 D12 A28 1 0.20115 0.16617 -0.16500 0.15567 0.15264 RFO step: Lambda0=3.630300401D-07 Lambda=-1.93781048D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160882 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00000 0.00000 0.00014 0.00014 2.75883 R2 2.75388 0.00000 0.00000 -0.00004 -0.00004 2.75384 R3 2.59631 0.00063 0.00000 0.00105 0.00105 2.59736 R4 2.75417 -0.00005 0.00000 -0.00013 -0.00013 2.75404 R5 2.59666 0.00011 0.00000 0.00013 0.00013 2.59679 R6 2.56029 0.00005 0.00000 0.00009 0.00009 2.56038 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73637 -0.00003 0.00000 -0.00005 -0.00005 2.73632 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00004 -0.00004 2.56038 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 2.04854 -0.00002 0.00000 -0.00006 -0.00006 2.04847 R14 2.05180 0.00003 0.00000 0.00016 0.00016 2.05195 R15 2.05231 0.00001 0.00000 -0.00016 -0.00016 2.05215 R16 2.04853 0.00002 0.00000 -0.00007 -0.00007 2.04847 R17 4.46832 0.00004 0.00000 0.00359 0.00359 4.47191 R18 2.69425 0.00001 0.00000 -0.00005 -0.00005 2.69420 R19 2.69091 -0.00001 0.00000 -0.00006 -0.00006 2.69085 A1 2.05909 0.00000 0.00000 0.00011 0.00011 2.05920 A2 2.09072 -0.00003 0.00000 0.00019 0.00019 2.09091 A3 2.11883 0.00003 0.00000 -0.00025 -0.00025 2.11859 A4 2.05901 0.00002 0.00000 -0.00009 -0.00009 2.05892 A5 2.09144 -0.00006 0.00000 -0.00004 -0.00004 2.09141 A6 2.11832 0.00004 0.00000 0.00006 0.00006 2.11838 A7 2.11913 -0.00002 0.00000 -0.00001 -0.00001 2.11913 A8 2.04437 0.00001 0.00000 0.00013 0.00013 2.04450 A9 2.11955 0.00000 0.00000 -0.00011 -0.00011 2.11944 A10 2.10470 0.00001 0.00000 0.00007 0.00007 2.10477 A11 2.12278 0.00000 0.00000 -0.00005 -0.00005 2.12273 A12 2.05569 -0.00001 0.00000 -0.00002 -0.00002 2.05567 A13 2.10476 0.00000 0.00000 -0.00001 -0.00001 2.10475 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A16 2.11911 -0.00001 0.00000 -0.00006 -0.00006 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11944 0.00001 0.00000 0.00004 0.00004 2.11947 A19 2.11515 0.00002 0.00000 0.00010 0.00010 2.11525 A20 2.16768 -0.00003 0.00000 -0.00045 -0.00045 2.16723 A21 1.95075 0.00001 0.00000 0.00016 0.00016 1.95091 A22 2.16592 0.00004 0.00000 0.00069 0.00069 2.16661 A23 2.11526 0.00001 0.00000 0.00014 0.00014 2.11540 A24 1.59590 -0.00012 0.00000 -0.00088 -0.00088 1.59503 A25 1.95120 -0.00003 0.00000 -0.00063 -0.00063 1.95057 A26 1.44866 0.00000 0.00000 -0.00141 -0.00141 1.44725 A27 1.97542 0.00012 0.00000 0.00193 0.00193 1.97735 A28 1.87038 -0.00003 0.00000 -0.00117 -0.00117 1.86921 A29 1.98071 0.00002 0.00000 0.00125 0.00125 1.98196 A30 2.24372 0.00002 0.00000 0.00054 0.00054 2.24425 D1 0.00114 0.00001 0.00000 -0.00095 -0.00095 0.00018 D2 -2.96138 0.00002 0.00000 -0.00054 -0.00054 -2.96191 D3 2.96291 0.00000 0.00000 -0.00064 -0.00064 2.96227 D4 0.00040 0.00001 0.00000 -0.00022 -0.00022 0.00018 D5 -0.02621 -0.00001 0.00000 0.00061 0.00061 -0.02561 D6 3.13232 0.00000 0.00000 0.00131 0.00131 3.13363 D7 -2.98494 0.00000 0.00000 0.00024 0.00024 -2.98470 D8 0.17359 0.00001 0.00000 0.00094 0.00094 0.17454 D9 0.64574 0.00000 0.00000 -0.00184 -0.00184 0.64391 D10 -2.86091 0.00003 0.00000 -0.00128 -0.00128 -2.86219 D11 -0.79451 0.00009 0.00000 0.00051 0.00051 -0.79399 D12 -2.68197 -0.00001 0.00000 -0.00147 -0.00147 -2.68344 D13 0.09456 0.00002 0.00000 -0.00091 -0.00091 0.09364 D14 2.16096 0.00008 0.00000 0.00088 0.00088 2.16184 D15 0.02461 0.00000 0.00000 0.00051 0.00051 0.02512 D16 -3.13411 0.00000 0.00000 0.00109 0.00109 -3.13302 D17 2.98422 -0.00002 0.00000 0.00007 0.00007 2.98429 D18 -0.17450 -0.00002 0.00000 0.00066 0.00066 -0.17384 D19 2.86101 0.00000 0.00000 0.00051 0.00051 2.86153 D20 -0.64153 -0.00003 0.00000 -0.00011 -0.00011 -0.64165 D21 -0.09527 0.00001 0.00000 0.00096 0.00096 -0.09431 D22 2.68537 -0.00001 0.00000 0.00034 0.00034 2.68570 D23 -0.02600 -0.00001 0.00000 0.00032 0.00032 -0.02567 D24 3.12054 0.00000 0.00000 0.00064 0.00064 3.12117 D25 3.13346 -0.00001 0.00000 -0.00029 -0.00029 3.13317 D26 -0.00319 0.00000 0.00000 0.00002 0.00002 -0.00317 D27 0.00031 0.00000 0.00000 -0.00071 -0.00071 -0.00040 D28 -3.13645 0.00001 0.00000 -0.00082 -0.00082 -3.13727 D29 3.13715 -0.00001 0.00000 -0.00101 -0.00101 3.13613 D30 0.00039 0.00000 0.00000 -0.00112 -0.00112 -0.00074 D31 0.02614 0.00001 0.00000 0.00022 0.00022 0.02636 D32 -3.13312 0.00000 0.00000 -0.00051 -0.00051 -3.13363 D33 -3.12047 0.00000 0.00000 0.00034 0.00034 -3.12013 D34 0.00346 -0.00001 0.00000 -0.00040 -0.00040 0.00306 D35 2.68072 0.00003 0.00000 0.00143 0.00143 2.68215 D36 -1.02422 0.00005 0.00000 0.00238 0.00238 -1.02184 D37 0.51323 -0.00003 0.00000 0.00054 0.00054 0.51377 D38 3.09147 -0.00001 0.00000 0.00150 0.00150 3.09297 D39 -1.41981 0.00001 0.00000 0.00176 0.00176 -1.41806 D40 1.15843 0.00003 0.00000 0.00271 0.00271 1.16114 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010578 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-7.873861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746183 0.741589 0.401982 2 6 0 0.735231 -0.711934 0.265996 3 6 0 1.948366 -1.362805 -0.212134 4 6 0 3.066345 -0.651949 -0.495937 5 6 0 3.077107 0.789700 -0.360903 6 6 0 1.969227 1.451984 0.051074 7 1 0 1.922654 -2.447391 -0.316421 8 1 0 3.980886 -1.137025 -0.835638 9 1 0 3.999408 1.315776 -0.605212 10 1 0 1.959789 2.537297 0.150450 11 6 0 -0.448738 -1.400158 0.379500 12 1 0 -0.538039 -2.424295 0.035647 13 1 0 -1.243669 -1.136444 1.070589 14 6 0 -0.428101 1.413961 0.643076 15 1 0 -1.226442 1.038403 1.276240 16 1 0 -0.502158 2.485381 0.495989 17 16 0 -1.553825 0.161169 -1.019230 18 8 0 -2.934534 0.139391 -0.664516 19 8 0 -0.971039 0.279251 -2.313066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459912 0.000000 3 C 2.500172 1.457374 0.000000 4 C 2.851554 2.453209 1.354894 0.000000 5 C 2.453063 2.851717 2.435049 1.447999 0.000000 6 C 1.457270 2.500296 2.827145 2.435041 1.354896 7 H 3.474159 2.181970 1.089892 2.136321 3.437077 8 H 3.940076 3.453777 2.137959 1.089532 2.180472 9 H 3.453636 3.940236 3.396480 2.180479 1.089532 10 H 2.181898 3.474248 3.916937 3.437088 2.136347 11 C 2.452636 1.374161 2.469319 3.698921 4.216072 12 H 3.436022 2.146266 2.714842 4.051589 4.853483 13 H 2.816656 2.177986 3.447565 4.611395 4.942500 14 C 1.374464 2.452542 3.753586 4.216217 3.699211 15 H 2.177998 2.816458 4.249761 4.942259 4.611142 16 H 2.146625 3.436110 4.616821 4.853965 4.052251 17 S 2.765278 2.766567 3.903747 4.720272 4.719532 18 O 3.879141 3.880436 5.128738 6.055178 6.054330 19 O 3.245627 3.247363 3.953882 4.524330 4.523161 6 7 8 9 10 6 C 0.000000 7 H 3.916931 0.000000 8 H 3.396468 2.494587 0.000000 9 H 2.137966 4.307869 2.463671 0.000000 10 H 1.089894 5.006642 4.307882 2.494631 0.000000 11 C 3.753549 2.684121 4.600801 5.303957 4.621366 12 H 4.616510 2.485859 4.778795 5.915002 5.556053 13 H 4.249950 3.697023 5.561445 6.025906 4.960360 14 C 2.469634 4.621333 5.304082 4.601162 2.684508 15 H 3.447374 4.960256 6.025677 5.561142 3.696777 16 H 2.715438 5.556254 5.915466 4.779615 2.486620 17 S 3.901749 4.402775 5.687885 5.687084 4.399957 18 O 5.126581 5.514062 7.034312 7.033274 5.510764 19 O 3.950902 4.449115 5.358189 5.356911 4.444934 11 12 13 14 15 11 C 0.000000 12 H 1.084005 0.000000 13 H 1.085847 1.796547 0.000000 14 C 2.826511 3.887578 2.711546 0.000000 15 H 2.712111 3.742092 2.184617 1.085951 0.000000 16 H 3.887651 4.931341 3.741339 1.084002 1.796420 17 S 2.369684 2.971399 2.479383 2.366432 2.479093 18 O 3.104731 3.578533 2.738132 3.101053 2.737213 19 O 3.216072 3.607367 3.677994 3.212650 3.677589 16 17 18 19 16 H 0.000000 17 S 2.967128 0.000000 18 O 3.573078 1.425711 0.000000 19 O 3.602451 1.423937 2.567604 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 0.655481 -0.728301 -0.646724 2 6 0 0.656657 0.731609 -0.644370 3 6 0 1.802913 1.413197 -0.056601 4 6 0 2.853308 0.721841 0.447812 5 6 0 2.852066 -0.726155 0.445306 6 6 0 1.800274 -1.413943 -0.061079 7 1 0 1.786030 2.502957 -0.054595 8 1 0 3.720270 1.228197 0.870968 9 1 0 3.718464 -1.235468 0.866063 10 1 0 1.781657 -2.503676 -0.063245 11 6 0 -0.483834 1.416604 -0.988436 12 1 0 -0.599137 2.468675 -0.754090 13 1 0 -1.177500 1.097438 -1.760461 14 6 0 -0.486626 -1.409901 -0.993369 15 1 0 -1.178116 -1.087171 -1.766012 16 1 0 -0.604063 -2.462654 -0.763200 17 16 0 -1.810736 -0.000439 0.370505 18 8 0 -3.125884 0.000508 -0.179983 19 8 0 -1.421274 -0.004381 1.740140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051729 0.7011529 0.6546670 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 337.7118226776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002053 -0.000037 -0.000157 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400195879195E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154020 0.000034025 -0.000003221 2 6 0.000047737 0.000056245 -0.000041330 3 6 -0.000015902 -0.000002115 -0.000028652 4 6 -0.000002663 0.000008473 0.000000406 5 6 0.000017909 -0.000015890 0.000002454 6 6 -0.000009048 0.000005919 0.000057713 7 1 0.000002873 -0.000002971 0.000018626 8 1 0.000004152 -0.000000597 0.000009054 9 1 -0.000003143 0.000000840 -0.000014377 10 1 -0.000006672 0.000001877 -0.000012724 11 6 -0.000043642 0.000002971 0.000011523 12 1 -0.000003549 0.000007141 -0.000001328 13 1 0.000009018 -0.000005362 0.000013220 14 6 0.000129734 -0.000048432 0.000058683 15 1 0.000006120 -0.000010923 -0.000012607 16 1 0.000020373 -0.000002905 -0.000028970 17 16 0.000005666 -0.000017098 -0.000029544 18 8 0.000001888 -0.000009015 0.000002005 19 8 -0.000006832 -0.000002184 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154020 RMS 0.000034041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180382 RMS 0.000024734 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07876 0.00471 0.00807 0.00964 0.01340 Eigenvalues --- 0.01359 0.01885 0.02113 0.02719 0.02869 Eigenvalues --- 0.03030 0.03203 0.03314 0.03861 0.04951 Eigenvalues --- 0.05913 0.07889 0.08799 0.09909 0.10198 Eigenvalues --- 0.10583 0.10913 0.11145 0.11324 0.11431 Eigenvalues --- 0.14508 0.15344 0.15632 0.16624 0.18491 Eigenvalues --- 0.22841 0.24828 0.25760 0.26200 0.26349 Eigenvalues --- 0.26639 0.27374 0.27574 0.27923 0.28179 Eigenvalues --- 0.35037 0.46143 0.47634 0.48791 0.50161 Eigenvalues --- 0.52211 0.53362 0.53872 0.59487 0.71148 Eigenvalues --- 0.79124 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.51229 -0.40114 -0.33739 0.27373 0.26716 A27 D14 A30 D12 A28 1 0.19149 0.16768 -0.16138 0.16112 0.14498 RFO step: Lambda0=8.649746197D-10 Lambda=-3.94993536D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136441 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75883 -0.00006 0.00000 -0.00015 -0.00015 2.75868 R2 2.75384 -0.00001 0.00000 0.00006 0.00006 2.75390 R3 2.59736 -0.00018 0.00000 -0.00067 -0.00067 2.59669 R4 2.75404 -0.00001 0.00000 -0.00010 -0.00010 2.75393 R5 2.59679 0.00003 0.00000 0.00034 0.00034 2.59713 R6 2.56038 0.00000 0.00000 0.00002 0.00002 2.56040 R7 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73632 0.00000 0.00000 -0.00003 -0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 0.00002 0.00000 0.00004 0.00004 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 -0.00001 0.00000 0.00004 0.00004 2.04851 R14 2.05195 0.00000 0.00000 0.00007 0.00007 2.05202 R15 2.05215 -0.00001 0.00000 -0.00001 -0.00001 2.05214 R16 2.04847 0.00000 0.00000 -0.00004 -0.00004 2.04842 R17 4.47191 0.00003 0.00000 0.00254 0.00254 4.47445 R18 2.69420 0.00000 0.00000 0.00002 0.00002 2.69422 R19 2.69085 0.00000 0.00000 0.00003 0.00003 2.69088 A1 2.05920 0.00001 0.00000 -0.00008 -0.00008 2.05912 A2 2.09091 -0.00004 0.00000 0.00008 0.00008 2.09099 A3 2.11859 0.00002 0.00000 0.00008 0.00008 2.11867 A4 2.05892 0.00002 0.00000 0.00012 0.00012 2.05903 A5 2.09141 -0.00005 0.00000 -0.00020 -0.00020 2.09121 A6 2.11838 0.00003 0.00000 0.00002 0.00002 2.11840 A7 2.11913 -0.00001 0.00000 -0.00002 -0.00002 2.11910 A8 2.04450 0.00000 0.00000 -0.00003 -0.00003 2.04447 A9 2.11944 0.00001 0.00000 0.00005 0.00005 2.11949 A10 2.10477 0.00000 0.00000 -0.00002 -0.00002 2.10474 A11 2.12273 0.00000 0.00000 0.00002 0.00002 2.12275 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10475 0.00000 0.00000 -0.00001 -0.00001 2.10474 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00002 0.00002 2.12276 A16 2.11904 -0.00001 0.00000 0.00002 0.00002 2.11907 A17 2.04453 0.00000 0.00000 -0.00006 -0.00006 2.04447 A18 2.11947 0.00001 0.00000 0.00004 0.00004 2.11951 A19 2.11525 0.00001 0.00000 -0.00010 -0.00010 2.11515 A20 2.16723 -0.00001 0.00000 -0.00028 -0.00028 2.16694 A21 1.95091 0.00000 0.00000 -0.00007 -0.00007 1.95085 A22 2.16661 -0.00001 0.00000 -0.00024 -0.00024 2.16636 A23 2.11540 0.00000 0.00000 0.00014 0.00014 2.11554 A24 1.59503 -0.00006 0.00000 -0.00053 -0.00053 1.59450 A25 1.95057 0.00001 0.00000 0.00040 0.00040 1.95097 A26 1.44725 0.00001 0.00000 -0.00141 -0.00141 1.44583 A27 1.97735 0.00002 0.00000 0.00101 0.00101 1.97836 A28 1.86921 0.00000 0.00000 -0.00060 -0.00060 1.86861 A29 1.98196 0.00001 0.00000 0.00109 0.00109 1.98304 A30 2.24425 -0.00001 0.00000 -0.00023 -0.00023 2.24403 D1 0.00018 0.00000 0.00000 -0.00107 -0.00107 -0.00089 D2 -2.96191 -0.00002 0.00000 -0.00073 -0.00073 -2.96265 D3 2.96227 0.00000 0.00000 -0.00059 -0.00059 2.96169 D4 0.00018 -0.00002 0.00000 -0.00025 -0.00025 -0.00007 D5 -0.02561 0.00000 0.00000 0.00076 0.00076 -0.02485 D6 3.13363 -0.00001 0.00000 0.00057 0.00057 3.13420 D7 -2.98470 0.00001 0.00000 0.00027 0.00027 -2.98443 D8 0.17454 0.00000 0.00000 0.00008 0.00008 0.17462 D9 0.64391 -0.00001 0.00000 -0.00101 -0.00101 0.64290 D10 -2.86219 0.00002 0.00000 0.00013 0.00013 -2.86206 D11 -0.79399 0.00001 0.00000 0.00105 0.00104 -0.79295 D12 -2.68344 -0.00001 0.00000 -0.00052 -0.00052 -2.68396 D13 0.09364 0.00002 0.00000 0.00061 0.00061 0.09426 D14 2.16184 0.00001 0.00000 0.00153 0.00153 2.16337 D15 0.02512 0.00000 0.00000 0.00075 0.00075 0.02587 D16 -3.13302 -0.00001 0.00000 0.00031 0.00031 -3.13270 D17 2.98429 0.00001 0.00000 0.00039 0.00039 2.98468 D18 -0.17384 0.00000 0.00000 -0.00005 -0.00005 -0.17389 D19 2.86153 0.00000 0.00000 -0.00022 -0.00022 2.86131 D20 -0.64165 -0.00001 0.00000 -0.00181 -0.00181 -0.64346 D21 -0.09431 -0.00001 0.00000 0.00012 0.00012 -0.09419 D22 2.68570 -0.00002 0.00000 -0.00147 -0.00147 2.68423 D23 -0.02567 0.00000 0.00000 -0.00007 -0.00007 -0.02574 D24 3.12117 -0.00001 0.00000 0.00000 0.00000 3.12118 D25 3.13317 0.00001 0.00000 0.00039 0.00039 3.13356 D26 -0.00317 0.00001 0.00000 0.00046 0.00046 -0.00270 D27 -0.00040 0.00000 0.00000 -0.00028 -0.00028 -0.00068 D28 -3.13727 0.00001 0.00000 -0.00020 -0.00020 -3.13747 D29 3.13613 0.00001 0.00000 -0.00036 -0.00036 3.13578 D30 -0.00074 0.00001 0.00000 -0.00027 -0.00027 -0.00101 D31 0.02636 0.00000 0.00000 -0.00008 -0.00008 0.02629 D32 -3.13363 0.00001 0.00000 0.00012 0.00012 -3.13351 D33 -3.12013 -0.00001 0.00000 -0.00016 -0.00016 -3.12030 D34 0.00306 0.00000 0.00000 0.00003 0.00003 0.00309 D35 2.68215 0.00000 0.00000 0.00069 0.00069 2.68284 D36 -1.02184 0.00001 0.00000 0.00090 0.00090 -1.02094 D37 0.51377 0.00000 0.00000 0.00078 0.00078 0.51455 D38 3.09297 0.00001 0.00000 0.00100 0.00100 3.09396 D39 -1.41806 -0.00002 0.00000 0.00090 0.00090 -1.41716 D40 1.16114 -0.00001 0.00000 0.00111 0.00111 1.16225 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008547 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-1.970796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746225 0.742143 0.402041 2 6 0 0.735056 -0.711266 0.265726 3 6 0 1.947787 -1.362286 -0.213057 4 6 0 3.066061 -0.651687 -0.496391 5 6 0 3.077422 0.789834 -0.360233 6 6 0 1.969715 1.452273 0.052030 7 1 0 1.921656 -2.446822 -0.317822 8 1 0 3.980358 -1.136868 -0.836599 9 1 0 3.999981 1.315702 -0.604012 10 1 0 1.960642 2.537519 0.152163 11 6 0 -0.449285 -1.399208 0.379246 12 1 0 -0.538921 -2.423197 0.034976 13 1 0 -1.243236 -1.136084 1.071741 14 6 0 -0.427630 1.414571 0.643055 15 1 0 -1.226382 1.038448 1.275354 16 1 0 -0.501590 2.485997 0.496128 17 16 0 -1.553630 0.159383 -1.019172 18 8 0 -2.934304 0.138722 -0.664225 19 8 0 -0.971273 0.274728 -2.313466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459830 0.000000 3 C 2.500143 1.457319 0.000000 4 C 2.851593 2.453153 1.354904 0.000000 5 C 2.453124 2.851632 2.435027 1.447982 0.000000 6 C 1.457299 2.500190 2.827100 2.435034 1.354917 7 H 3.474095 2.181904 1.089898 2.136366 3.437082 8 H 3.940118 3.453729 2.137981 1.089533 2.180459 9 H 3.453700 3.940150 3.396463 2.180461 1.089532 10 H 2.181886 3.474128 3.916891 3.437094 2.136387 11 C 2.452579 1.374342 2.469442 3.699079 4.216207 12 H 3.435945 2.146386 2.714917 4.051728 4.853627 13 H 2.816770 2.178020 3.447391 4.611261 4.942449 14 C 1.374111 2.452223 3.753194 4.215879 3.698955 15 H 2.177533 2.815685 4.249028 4.941731 4.610823 16 H 2.146374 3.435821 4.616456 4.853688 4.052116 17 S 2.765644 2.765335 3.901951 4.719394 4.719991 18 O 3.879089 3.879625 5.127513 6.054527 6.054520 19 O 3.246883 3.245916 3.951258 4.523281 4.524642 6 7 8 9 10 6 C 0.000000 7 H 3.916892 0.000000 8 H 3.396469 2.494667 0.000000 9 H 2.137995 4.307891 2.463653 0.000000 10 H 1.089894 5.006602 4.307903 2.494702 0.000000 11 C 3.753608 2.684169 4.600961 5.304102 4.621378 12 H 4.616581 2.485853 4.778930 5.915176 5.556101 13 H 4.249995 3.696683 5.561268 6.025839 4.960426 14 C 2.469411 4.620907 5.303732 4.600944 2.684368 15 H 3.447145 4.959381 6.025155 5.560913 3.696742 16 H 2.715355 5.555838 5.915164 4.779543 2.486675 17 S 3.902947 4.400206 5.686706 5.687884 4.402007 18 O 5.127167 5.512294 7.033448 7.033720 5.511916 19 O 3.953680 4.445050 5.356528 5.359032 4.449233 11 12 13 14 15 11 C 0.000000 12 H 1.084026 0.000000 13 H 1.085883 1.796553 0.000000 14 C 2.826201 3.887237 2.711979 0.000000 15 H 2.710914 3.740873 2.184109 1.085945 0.000000 16 H 3.887314 4.930948 3.741770 1.083979 1.796640 17 S 2.367352 2.968263 2.479214 2.367778 2.478850 18 O 3.103124 3.576335 2.738324 3.101643 2.736507 19 O 3.213289 3.602902 3.677496 3.214935 3.678039 16 17 18 19 16 H 0.000000 17 S 2.969184 0.000000 18 O 3.574104 1.425719 0.000000 19 O 3.606124 1.423952 2.567486 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 0.655994 -0.730996 -0.644324 2 6 0 0.655860 0.728832 -0.646457 3 6 0 1.801157 1.413380 -0.060398 4 6 0 2.852428 0.724644 0.445800 5 6 0 2.852978 -0.723338 0.447014 6 6 0 1.801871 -1.413718 -0.057316 7 1 0 1.783012 2.503126 -0.061554 8 1 0 3.718731 1.233160 0.867715 9 1 0 3.720090 -1.230492 0.868905 10 1 0 1.784505 -2.503474 -0.056605 11 6 0 -0.485504 1.411599 -0.992772 12 1 0 -0.601947 2.464246 -0.761500 13 1 0 -1.177785 1.089851 -1.765020 14 6 0 -0.485225 -1.414600 -0.988544 15 1 0 -1.177491 -1.094255 -1.761476 16 1 0 -0.601781 -2.466698 -0.755058 17 16 0 -1.810510 0.000762 0.370406 18 8 0 -3.125633 -0.002174 -0.180157 19 8 0 -1.421433 0.004365 1.740167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054790 0.7012226 0.6547243 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 337.7221210244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001838 -0.000004 -0.000239 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400189806214E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000205464 -0.000121765 -0.000043418 2 6 0.000048700 -0.000005707 -0.000050686 3 6 -0.000032501 -0.000014672 0.000019310 4 6 0.000008166 0.000022897 -0.000011014 5 6 -0.000001792 -0.000010943 0.000000613 6 6 0.000007089 0.000004658 0.000023692 7 1 0.000004889 0.000000662 0.000001487 8 1 0.000003656 -0.000002683 0.000013816 9 1 -0.000004184 0.000002480 -0.000009443 10 1 0.000000222 -0.000000393 -0.000009430 11 6 -0.000033403 0.000012130 -0.000022553 12 1 0.000004609 0.000004242 0.000002705 13 1 0.000007037 0.000001774 0.000019224 14 6 -0.000205958 0.000056882 0.000067586 15 1 -0.000018870 0.000040620 0.000009445 16 1 -0.000001811 0.000003181 -0.000020979 17 16 0.000020398 0.000023474 0.000006021 18 8 -0.000010114 -0.000021466 0.000000828 19 8 -0.000001598 0.000004628 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205958 RMS 0.000046654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250230 RMS 0.000028954 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08262 0.00685 0.00733 0.01041 0.01183 Eigenvalues --- 0.01354 0.01892 0.02083 0.02616 0.02753 Eigenvalues --- 0.02995 0.03210 0.03313 0.03801 0.04999 Eigenvalues --- 0.05897 0.07778 0.08742 0.09852 0.10145 Eigenvalues --- 0.10564 0.10913 0.11136 0.11320 0.11410 Eigenvalues --- 0.14403 0.15321 0.15631 0.16625 0.18423 Eigenvalues --- 0.22788 0.24722 0.25757 0.26192 0.26340 Eigenvalues --- 0.26635 0.27367 0.27578 0.27902 0.28179 Eigenvalues --- 0.35135 0.46476 0.47677 0.48789 0.50140 Eigenvalues --- 0.52219 0.53376 0.53931 0.59592 0.71190 Eigenvalues --- 0.79158 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.44259 -0.42844 -0.35655 0.30514 0.24337 A27 D14 A30 D12 R5 1 0.22585 0.20915 -0.16274 0.14739 0.14053 RFO step: Lambda0=5.967897803D-08 Lambda=-3.01336852D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066357 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 -0.00001 0.00000 0.00005 0.00005 2.75873 R2 2.75390 0.00000 0.00000 0.00000 0.00000 2.75390 R3 2.59669 0.00025 0.00000 0.00034 0.00034 2.59703 R4 2.75393 -0.00002 0.00000 0.00000 0.00000 2.75394 R5 2.59713 0.00001 0.00000 -0.00014 -0.00014 2.59699 R6 2.56040 0.00002 0.00000 0.00001 0.00001 2.56040 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 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 2.04851 -0.00001 0.00000 -0.00002 -0.00002 2.04849 R14 2.05202 0.00001 0.00000 0.00000 0.00000 2.05202 R15 2.05214 0.00001 0.00000 -0.00006 -0.00006 2.05207 R16 2.04842 0.00001 0.00000 0.00003 0.00003 2.04846 R17 4.47445 -0.00001 0.00000 -0.00005 -0.00005 4.47440 R18 2.69422 0.00001 0.00000 -0.00002 -0.00002 2.69420 R19 2.69088 0.00000 0.00000 -0.00004 -0.00004 2.69084 A1 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A2 2.09099 -0.00001 0.00000 0.00013 0.00013 2.09111 A3 2.11867 0.00002 0.00000 -0.00013 -0.00013 2.11855 A4 2.05903 0.00002 0.00000 0.00001 0.00001 2.05905 A5 2.09121 -0.00004 0.00000 0.00000 0.00000 2.09122 A6 2.11840 0.00003 0.00000 0.00006 0.00006 2.11847 A7 2.11910 -0.00001 0.00000 -0.00003 -0.00003 2.11907 A8 2.04447 0.00001 0.00000 0.00003 0.00003 2.04450 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10474 0.00000 0.00000 0.00001 0.00001 2.10476 A11 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12274 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10474 0.00000 0.00000 0.00002 0.00002 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12274 A16 2.11907 -0.00001 0.00000 -0.00002 -0.00002 2.11905 A17 2.04447 0.00001 0.00000 0.00004 0.00004 2.04451 A18 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.11515 0.00000 0.00000 0.00006 0.00006 2.11520 A20 2.16694 -0.00002 0.00000 0.00003 0.00003 2.16697 A21 1.95085 0.00001 0.00000 0.00003 0.00003 1.95088 A22 2.16636 0.00002 0.00000 0.00040 0.00040 2.16677 A23 2.11554 0.00000 0.00000 -0.00024 -0.00024 2.11530 A24 1.59450 -0.00002 0.00000 0.00004 0.00003 1.59454 A25 1.95097 -0.00002 0.00000 -0.00009 -0.00009 1.95087 A26 1.44583 0.00002 0.00000 0.00041 0.00041 1.44624 A27 1.97836 0.00000 0.00000 -0.00052 -0.00052 1.97784 A28 1.86861 0.00003 0.00000 0.00026 0.00026 1.86887 A29 1.98304 -0.00001 0.00000 -0.00055 -0.00055 1.98250 A30 2.24403 -0.00001 0.00000 0.00023 0.00023 2.24425 D1 -0.00089 0.00001 0.00000 0.00061 0.00061 -0.00028 D2 -2.96265 0.00000 0.00000 0.00010 0.00010 -2.96255 D3 2.96169 0.00001 0.00000 0.00059 0.00059 2.96227 D4 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D5 -0.02485 0.00000 0.00000 -0.00042 -0.00042 -0.02526 D6 3.13420 -0.00001 0.00000 -0.00051 -0.00051 3.13370 D7 -2.98443 0.00000 0.00000 -0.00042 -0.00042 -2.98485 D8 0.17462 0.00000 0.00000 -0.00051 -0.00051 0.17410 D9 0.64290 0.00001 0.00000 0.00021 0.00021 0.64311 D10 -2.86206 0.00002 0.00000 0.00041 0.00041 -2.86165 D11 -0.79295 0.00000 0.00000 -0.00028 -0.00028 -0.79323 D12 -2.68396 0.00000 0.00000 0.00020 0.00020 -2.68376 D13 0.09426 0.00002 0.00000 0.00040 0.00040 0.09466 D14 2.16337 0.00000 0.00000 -0.00029 -0.00029 2.16308 D15 0.02587 -0.00001 0.00000 -0.00028 -0.00028 0.02559 D16 -3.13270 -0.00001 0.00000 -0.00035 -0.00035 -3.13305 D17 2.98468 0.00000 0.00000 0.00023 0.00023 2.98491 D18 -0.17389 0.00000 0.00000 0.00016 0.00016 -0.17373 D19 2.86131 0.00001 0.00000 0.00022 0.00022 2.86153 D20 -0.64346 -0.00001 0.00000 0.00064 0.00064 -0.64282 D21 -0.09419 0.00000 0.00000 -0.00030 -0.00030 -0.09449 D22 2.68423 -0.00002 0.00000 0.00012 0.00012 2.68435 D23 -0.02574 0.00000 0.00000 -0.00026 -0.00026 -0.02600 D24 3.12118 0.00000 0.00000 -0.00042 -0.00042 3.12076 D25 3.13356 0.00000 0.00000 -0.00019 -0.00019 3.13337 D26 -0.00270 0.00000 0.00000 -0.00035 -0.00035 -0.00305 D27 -0.00068 0.00001 0.00000 0.00047 0.00047 -0.00021 D28 -3.13747 0.00001 0.00000 0.00056 0.00056 -3.13691 D29 3.13578 0.00001 0.00000 0.00062 0.00062 3.13640 D30 -0.00101 0.00001 0.00000 0.00071 0.00071 -0.00030 D31 0.02629 0.00000 0.00000 -0.00012 -0.00012 0.02617 D32 -3.13351 0.00000 0.00000 -0.00003 -0.00003 -3.13354 D33 -3.12030 0.00000 0.00000 -0.00021 -0.00021 -3.12051 D34 0.00309 0.00000 0.00000 -0.00012 -0.00012 0.00297 D35 2.68284 0.00000 0.00000 -0.00091 -0.00091 2.68193 D36 -1.02094 0.00001 0.00000 -0.00088 -0.00088 -1.02182 D37 0.51455 -0.00003 0.00000 -0.00129 -0.00129 0.51327 D38 3.09396 -0.00001 0.00000 -0.00126 -0.00126 3.09270 D39 -1.41716 -0.00002 0.00000 -0.00134 -0.00134 -1.41850 D40 1.16225 0.00000 0.00000 -0.00131 -0.00131 1.16094 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.208280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746220 0.741900 0.401910 2 6 0 0.735120 -0.711527 0.265497 3 6 0 1.948040 -1.362522 -0.212847 4 6 0 3.066309 -0.651837 -0.495998 5 6 0 3.077387 0.789743 -0.360389 6 6 0 1.969590 1.452133 0.051690 7 1 0 1.922092 -2.447080 -0.317380 8 1 0 3.980865 -1.137017 -0.835511 9 1 0 3.999799 1.315712 -0.604510 10 1 0 1.960352 2.537414 0.151421 11 6 0 -0.449103 -1.399513 0.379094 12 1 0 -0.538712 -2.423542 0.034969 13 1 0 -1.243246 -1.136172 1.071288 14 6 0 -0.427699 1.414472 0.643223 15 1 0 -1.226478 1.038821 1.275711 16 1 0 -0.501480 2.485877 0.495925 17 16 0 -1.553997 0.159944 -1.019264 18 8 0 -2.934525 0.138119 -0.663853 19 8 0 -0.971880 0.276976 -2.313491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500178 1.457321 0.000000 4 C 2.851588 2.453138 1.354908 0.000000 5 C 2.453106 2.851624 2.435044 1.447986 0.000000 6 C 1.457299 2.500212 2.827142 2.435045 1.354911 7 H 3.474139 2.181924 1.089893 2.136361 3.437089 8 H 3.940110 3.453712 2.137975 1.089533 2.180463 9 H 3.453682 3.940145 3.396476 2.180464 1.089533 10 H 2.181911 3.474166 3.916931 3.437094 2.136368 11 C 2.452543 1.374268 2.469425 3.699045 4.216137 12 H 3.435945 2.146342 2.714980 4.051796 4.853625 13 H 2.816593 2.177970 3.447397 4.611208 4.942339 14 C 1.374289 2.452488 3.753491 4.216106 3.699074 15 H 2.177895 2.816401 4.249684 4.942196 4.611086 16 H 2.146404 3.435938 4.616566 4.853687 4.051966 17 S 2.765756 2.765887 3.902881 4.720172 4.720220 18 O 3.879212 3.879676 5.127843 6.054933 6.054733 19 O 3.246755 3.246870 3.953049 4.524704 4.524831 6 7 8 9 10 6 C 0.000000 7 H 3.916930 0.000000 8 H 3.396477 2.494649 0.000000 9 H 2.137979 4.307890 2.463656 0.000000 10 H 1.089893 5.006638 4.307895 2.494661 0.000000 11 C 3.753553 2.684220 4.600955 5.304022 4.621332 12 H 4.616570 2.486013 4.779065 5.915153 5.556075 13 H 4.249850 3.696788 5.561225 6.025741 4.960285 14 C 2.469479 4.621240 5.303979 4.601014 2.684335 15 H 3.447304 4.960134 6.025608 5.561103 3.696714 16 H 2.715172 5.556009 5.915193 4.779305 2.486354 17 S 3.902866 4.401410 5.687756 5.687923 4.401536 18 O 5.127278 5.512715 7.034064 7.033853 5.511906 19 O 3.953141 4.447473 5.358496 5.358841 4.447848 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.085884 1.796565 0.000000 14 C 2.826435 3.887499 2.711852 0.000000 15 H 2.711772 3.741713 2.184642 1.085911 0.000000 16 H 3.887500 4.931152 3.741724 1.083997 1.796570 17 S 2.368144 2.969277 2.479292 2.367753 2.479235 18 O 3.103124 3.576364 2.737691 3.101887 2.736896 19 O 3.214642 3.604954 3.677955 3.214372 3.677988 16 17 18 19 16 H 0.000000 17 S 2.968764 0.000000 18 O 3.574460 1.425711 0.000000 19 O 3.604627 1.423930 2.567598 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 0.655946 -0.729906 -0.645140 2 6 0 0.656160 0.729950 -0.645292 3 6 0 1.801830 1.413446 -0.058727 4 6 0 2.852969 0.723744 0.446439 5 6 0 2.852867 -0.724242 0.446295 6 6 0 1.801520 -1.413696 -0.058785 7 1 0 1.784118 2.503195 -0.058685 8 1 0 3.719718 1.231476 0.868382 9 1 0 3.719670 -1.232181 0.867881 10 1 0 1.783713 -2.503443 -0.059100 11 6 0 -0.484928 1.413427 -0.990820 12 1 0 -0.601118 2.465824 -0.758339 13 1 0 -1.177493 1.092625 -1.763209 14 6 0 -0.485426 -1.413008 -0.990559 15 1 0 -1.177616 -1.092017 -1.763243 16 1 0 -0.602075 -2.465328 -0.758041 17 16 0 -1.810806 0.000242 0.370450 18 8 0 -3.125680 -0.000608 -0.180691 19 8 0 -1.422026 0.000319 1.740278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053508 0.7011087 0.6546182 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 337.7115704684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000752 0.000032 0.000070 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176007525E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.000005996 -0.000013916 0.000001979 2 6 0.000018785 0.000016087 -0.000020715 3 6 -0.000007427 -0.000003339 0.000000291 4 6 -0.000000982 0.000004900 -0.000002979 5 6 0.000000318 -0.000003790 -0.000002063 6 6 0.000000971 0.000001108 0.000013119 7 1 0.000002731 -0.000000560 0.000004666 8 1 0.000001034 -0.000000690 0.000002977 9 1 -0.000000801 0.000000662 -0.000002512 10 1 -0.000001521 0.000000457 -0.000006201 11 6 -0.000018191 -0.000006501 0.000002554 12 1 0.000000556 0.000003890 -0.000000325 13 1 0.000003607 0.000001677 0.000005087 14 6 -0.000007359 -0.000006851 0.000016420 15 1 -0.000002196 0.000004257 -0.000004368 16 1 0.000004134 0.000001265 -0.000005093 17 16 0.000008747 0.000015981 0.000002345 18 8 -0.000006263 -0.000011652 -0.000004493 19 8 -0.000002140 -0.000002986 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020715 RMS 0.000007371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021646 RMS 0.000005451 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08181 0.00601 0.00831 0.01049 0.01155 Eigenvalues --- 0.01354 0.01917 0.02091 0.02492 0.02748 Eigenvalues --- 0.02991 0.03220 0.03325 0.03770 0.05039 Eigenvalues --- 0.05742 0.07740 0.08676 0.09781 0.10088 Eigenvalues --- 0.10550 0.10913 0.11124 0.11318 0.11392 Eigenvalues --- 0.14367 0.15320 0.15629 0.16632 0.18385 Eigenvalues --- 0.22749 0.24665 0.25755 0.26177 0.26346 Eigenvalues --- 0.26635 0.27383 0.27558 0.27895 0.28179 Eigenvalues --- 0.35205 0.47005 0.47747 0.48797 0.50117 Eigenvalues --- 0.52233 0.53419 0.54068 0.59768 0.71243 Eigenvalues --- 0.79395 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 D9 1 -0.44254 -0.43019 -0.36309 0.30655 0.24467 A27 D14 A30 D12 R5 1 0.21584 0.21141 -0.15867 0.14953 0.13972 RFO step: Lambda0=1.265295181D-09 Lambda=-2.77320761D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018160 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00001 0.00000 -0.00001 -0.00001 2.75872 R2 2.75390 0.00000 0.00000 0.00002 0.00002 2.75391 R3 2.59703 0.00001 0.00000 -0.00002 -0.00002 2.59701 R4 2.75394 -0.00001 0.00000 -0.00002 -0.00002 2.75392 R5 2.59699 0.00001 0.00000 0.00003 0.00003 2.59702 R6 2.56040 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73630 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 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04848 R14 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R15 2.05207 0.00000 0.00000 -0.00003 -0.00003 2.05204 R16 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R17 4.47440 0.00000 0.00000 0.00025 0.00025 4.47465 R18 2.69420 0.00001 0.00000 0.00000 0.00000 2.69421 R19 2.69084 0.00000 0.00000 -0.00001 -0.00001 2.69083 A1 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05909 A2 2.09111 -0.00001 0.00000 0.00006 0.00006 2.09117 A3 2.11855 0.00001 0.00000 -0.00005 -0.00005 2.11849 A4 2.05905 0.00001 0.00000 0.00004 0.00004 2.05908 A5 2.09122 -0.00001 0.00000 -0.00004 -0.00004 2.09117 A6 2.11847 0.00001 0.00000 0.00004 0.00004 2.11850 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A8 2.04450 0.00000 0.00000 0.00001 0.00001 2.04451 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A20 2.16697 -0.00001 0.00000 -0.00006 -0.00006 2.16692 A21 1.95088 0.00000 0.00000 0.00003 0.00003 1.95091 A22 2.16677 0.00000 0.00000 0.00013 0.00013 2.16689 A23 2.11530 0.00000 0.00000 -0.00010 -0.00010 2.11520 A24 1.59454 -0.00002 0.00000 -0.00007 -0.00007 1.59447 A25 1.95087 0.00000 0.00000 0.00004 0.00004 1.95091 A26 1.44624 0.00001 0.00000 -0.00008 -0.00008 1.44616 A27 1.97784 0.00000 0.00000 0.00000 0.00000 1.97784 A28 1.86887 0.00002 0.00000 0.00019 0.00019 1.86906 A29 1.98250 0.00000 0.00000 -0.00012 -0.00012 1.98238 A30 2.24425 -0.00001 0.00000 0.00001 0.00001 2.24427 D1 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00004 D2 -2.96255 0.00000 0.00000 0.00005 0.00005 -2.96249 D3 2.96227 0.00000 0.00000 0.00014 0.00014 2.96241 D4 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 D5 -0.02526 0.00000 0.00000 -0.00013 -0.00013 -0.02539 D6 3.13370 0.00000 0.00000 -0.00027 -0.00027 3.13343 D7 -2.98485 0.00000 0.00000 -0.00003 -0.00003 -2.98489 D8 0.17410 0.00000 0.00000 -0.00017 -0.00017 0.17393 D9 0.64311 0.00000 0.00000 -0.00008 -0.00008 0.64302 D10 -2.86165 0.00000 0.00000 0.00015 0.00015 -2.86150 D11 -0.79323 0.00000 0.00000 0.00006 0.00006 -0.79317 D12 -2.68376 -0.00001 0.00000 -0.00019 -0.00019 -2.68396 D13 0.09466 0.00000 0.00000 0.00004 0.00004 0.09470 D14 2.16308 -0.00001 0.00000 -0.00005 -0.00005 2.16303 D15 0.02559 0.00000 0.00000 -0.00015 -0.00015 0.02543 D16 -3.13305 0.00000 0.00000 -0.00027 -0.00027 -3.13332 D17 2.98491 0.00000 0.00000 0.00003 0.00003 2.98494 D18 -0.17373 0.00000 0.00000 -0.00008 -0.00008 -0.17381 D19 2.86153 0.00000 0.00000 0.00002 0.00002 2.86155 D20 -0.64282 0.00000 0.00000 -0.00001 -0.00001 -0.64284 D21 -0.09449 0.00000 0.00000 -0.00018 -0.00018 -0.09467 D22 2.68435 -0.00001 0.00000 -0.00021 -0.00021 2.68413 D23 -0.02600 0.00000 0.00000 -0.00006 -0.00006 -0.02606 D24 3.12076 0.00000 0.00000 -0.00010 -0.00010 3.12066 D25 3.13337 0.00000 0.00000 0.00006 0.00006 3.13343 D26 -0.00305 0.00000 0.00000 0.00002 0.00002 -0.00304 D27 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00003 D28 -3.13691 0.00000 0.00000 0.00023 0.00023 -3.13668 D29 3.13640 0.00000 0.00000 0.00022 0.00022 3.13663 D30 -0.00030 0.00000 0.00000 0.00028 0.00028 -0.00002 D31 0.02617 0.00000 0.00000 -0.00008 -0.00008 0.02609 D32 -3.13354 0.00000 0.00000 0.00007 0.00007 -3.13347 D33 -3.12051 0.00000 0.00000 -0.00013 -0.00013 -3.12064 D34 0.00297 0.00000 0.00000 0.00001 0.00001 0.00298 D35 2.68193 0.00000 0.00000 -0.00038 -0.00038 2.68155 D36 -1.02182 0.00001 0.00000 -0.00027 -0.00027 -1.02209 D37 0.51327 -0.00001 0.00000 -0.00052 -0.00052 0.51274 D38 3.09270 0.00000 0.00000 -0.00041 -0.00041 3.09229 D39 -1.41850 -0.00001 0.00000 -0.00053 -0.00053 -1.41903 D40 1.16094 0.00000 0.00000 -0.00042 -0.00042 1.16052 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001040 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.323335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,11) 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) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R16 R(14,16) 1.084 -DE/DX = 0.0 ! ! R17 R(14,17) 2.3678 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9787 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8119 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9747 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.8178 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.3792 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.414 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1413 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1418 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4378 -DE/DX = 0.0 ! ! A19 A(2,11,12) 121.1922 -DE/DX = 0.0 ! ! A20 A(2,11,13) 124.1584 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.7772 -DE/DX = 0.0 ! ! A22 A(1,14,15) 124.1465 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.1976 -DE/DX = 0.0 ! ! A24 A(1,14,17) 91.3602 -DE/DX = 0.0 ! ! A25 A(15,14,16) 111.7769 -DE/DX = 0.0 ! ! A26 A(15,14,17) 82.8635 -DE/DX = 0.0 ! ! A27 A(16,14,17) 113.322 -DE/DX = 0.0 ! ! A28 A(14,17,18) 107.0786 -DE/DX = 0.0 ! ! A29 A(14,17,19) 113.5888 -DE/DX = 0.0 ! ! A30 A(18,17,19) 128.5862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0161 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -169.7414 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7257 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4474 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5476 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0195 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 36.8474 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -163.9606 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) -45.4489 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -153.7684 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 5.4236 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) 123.9353 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.466 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5106 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 171.0226 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -9.954 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 163.9535 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -36.831 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) -5.4138 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 153.8017 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4897 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 178.8065 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 179.5289 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -0.1749 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0123 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.7319 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.7027 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.0169 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4993 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.5384 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -178.792 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.1702 -DE/DX = 0.0 ! ! D35 D(1,14,17,18) 153.6631 -DE/DX = 0.0 ! ! D36 D(1,14,17,19) -58.5459 -DE/DX = 0.0 ! ! D37 D(15,14,17,18) 29.4079 -DE/DX = 0.0 ! ! D38 D(15,14,17,19) 177.1989 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -81.2739 -DE/DX = 0.0 ! ! D40 D(16,14,17,19) 66.517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746220 0.741900 0.401910 2 6 0 0.735120 -0.711527 0.265497 3 6 0 1.948040 -1.362522 -0.212847 4 6 0 3.066309 -0.651837 -0.495998 5 6 0 3.077387 0.789743 -0.360389 6 6 0 1.969590 1.452133 0.051690 7 1 0 1.922092 -2.447080 -0.317380 8 1 0 3.980865 -1.137017 -0.835511 9 1 0 3.999799 1.315712 -0.604510 10 1 0 1.960352 2.537414 0.151421 11 6 0 -0.449103 -1.399513 0.379094 12 1 0 -0.538712 -2.423542 0.034969 13 1 0 -1.243246 -1.136172 1.071288 14 6 0 -0.427699 1.414472 0.643223 15 1 0 -1.226478 1.038821 1.275711 16 1 0 -0.501480 2.485877 0.495925 17 16 0 -1.553997 0.159944 -1.019264 18 8 0 -2.934525 0.138119 -0.663853 19 8 0 -0.971880 0.276976 -2.313491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500178 1.457321 0.000000 4 C 2.851588 2.453138 1.354908 0.000000 5 C 2.453106 2.851624 2.435044 1.447986 0.000000 6 C 1.457299 2.500212 2.827142 2.435045 1.354911 7 H 3.474139 2.181924 1.089893 2.136361 3.437089 8 H 3.940110 3.453712 2.137975 1.089533 2.180463 9 H 3.453682 3.940145 3.396476 2.180464 1.089533 10 H 2.181911 3.474166 3.916931 3.437094 2.136368 11 C 2.452543 1.374268 2.469425 3.699045 4.216137 12 H 3.435945 2.146342 2.714980 4.051796 4.853625 13 H 2.816593 2.177970 3.447397 4.611208 4.942339 14 C 1.374289 2.452488 3.753491 4.216106 3.699074 15 H 2.177895 2.816401 4.249684 4.942196 4.611086 16 H 2.146404 3.435938 4.616566 4.853687 4.051966 17 S 2.765756 2.765887 3.902881 4.720172 4.720220 18 O 3.879212 3.879676 5.127843 6.054933 6.054733 19 O 3.246755 3.246870 3.953049 4.524704 4.524831 6 7 8 9 10 6 C 0.000000 7 H 3.916930 0.000000 8 H 3.396477 2.494649 0.000000 9 H 2.137979 4.307890 2.463656 0.000000 10 H 1.089893 5.006638 4.307895 2.494661 0.000000 11 C 3.753553 2.684220 4.600955 5.304022 4.621332 12 H 4.616570 2.486013 4.779065 5.915153 5.556075 13 H 4.249850 3.696788 5.561225 6.025741 4.960285 14 C 2.469479 4.621240 5.303979 4.601014 2.684335 15 H 3.447304 4.960134 6.025608 5.561103 3.696714 16 H 2.715172 5.556009 5.915193 4.779305 2.486354 17 S 3.902866 4.401410 5.687756 5.687923 4.401536 18 O 5.127278 5.512715 7.034064 7.033853 5.511906 19 O 3.953141 4.447473 5.358496 5.358841 4.447848 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.085884 1.796565 0.000000 14 C 2.826435 3.887499 2.711852 0.000000 15 H 2.711772 3.741713 2.184642 1.085911 0.000000 16 H 3.887500 4.931152 3.741724 1.083997 1.796570 17 S 2.368144 2.969277 2.479292 2.367753 2.479235 18 O 3.103124 3.576364 2.737691 3.101887 2.736896 19 O 3.214642 3.604954 3.677955 3.214372 3.677988 16 17 18 19 16 H 0.000000 17 S 2.968764 0.000000 18 O 3.574460 1.425711 0.000000 19 O 3.604627 1.423930 2.567598 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 0.655946 -0.729906 -0.645140 2 6 0 0.656160 0.729950 -0.645292 3 6 0 1.801830 1.413446 -0.058727 4 6 0 2.852969 0.723744 0.446439 5 6 0 2.852867 -0.724242 0.446295 6 6 0 1.801520 -1.413696 -0.058785 7 1 0 1.784118 2.503195 -0.058685 8 1 0 3.719718 1.231476 0.868382 9 1 0 3.719670 -1.232181 0.867881 10 1 0 1.783713 -2.503443 -0.059100 11 6 0 -0.484928 1.413427 -0.990820 12 1 0 -0.601118 2.465824 -0.758339 13 1 0 -1.177493 1.092625 -1.763209 14 6 0 -0.485426 -1.413008 -0.990559 15 1 0 -1.177616 -1.092017 -1.763243 16 1 0 -0.602075 -2.465328 -0.758041 17 16 0 -1.810806 0.000242 0.370450 18 8 0 -3.125680 -0.000608 -0.180691 19 8 0 -1.422026 0.000319 1.740278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053508 0.7011087 0.6546182 ********************************************************************** 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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125470 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172214 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844523 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849769 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824311 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824273 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834100 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659548 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672894 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643916 Mulliken charges: 1 1 C 0.051289 2 C 0.051124 3 C -0.172125 4 C -0.125562 5 C -0.125470 6 C -0.172214 7 H 0.155477 8 H 0.150231 9 H 0.150223 10 H 0.155492 11 C -0.412556 12 H 0.165876 13 H 0.175689 14 C -0.412744 15 H 0.175727 16 H 0.165900 17 S 1.340452 18 O -0.672894 19 O -0.643916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051289 2 C 0.051124 3 C -0.016647 4 C 0.024669 5 C 0.024753 6 C -0.016722 11 C -0.070991 14 C -0.071117 17 S 1.340452 18 O -0.672894 19 O -0.643916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0024 Z= -1.9526 Tot= 3.7678 N-N= 3.377115704684D+02 E-N=-6.035220426462D+02 KE=-3.434125852217D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7462196562,0.7418995416,0.40 1909715|C,0.735119581,-0.711527151,0.2654974175|C,1.9480402801,-1.3625 222572,-0.2128465965|C,3.0663093618,-0.6518365666,-0.4959983691|C,3.07 73867204,0.7897430066,-0.3603887338|C,1.9695902783,1.4521334875,0.0516 899862|H,1.9220916761,-2.4470803727,-0.3173797686|H,3.9808647683,-1.13 70174776,-0.8355112251|H,3.999798728,1.3157120864,-0.6045103593|H,1.96 03519597,2.5374141723,0.1514209268|C,-0.4491028764,-1.3995134103,0.379 0940338|H,-0.5387124188,-2.4235418861,0.0349688575|H,-1.2432464635,-1. 1361716805,1.0712875713|C,-0.4276990077,1.4144722184,0.6432231754|H,-1 .226477614,1.0388205921,1.2757111872|H,-0.5014799552,2.4858773525,0.49 5924541|S,-1.5539968391,0.1599437195,-1.0192644714|O,-2.9345250866,0.1 381192488,-0.6638533113|O,-0.9718800786,0.2769764065,-2.3134905564||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=9.344e-009|RMSF=7.3 71e-006|Dipole=1.1438035,-0.0979583,0.9378338|PG=C01 [X(C8H8O2S1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:19:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7462196562,0.7418995416,0.401909715 C,0,0.735119581,-0.711527151,0.2654974175 C,0,1.9480402801,-1.3625222572,-0.2128465965 C,0,3.0663093618,-0.6518365666,-0.4959983691 C,0,3.0773867204,0.7897430066,-0.3603887338 C,0,1.9695902783,1.4521334875,0.0516899862 H,0,1.9220916761,-2.4470803727,-0.3173797686 H,0,3.9808647683,-1.1370174776,-0.8355112251 H,0,3.999798728,1.3157120864,-0.6045103593 H,0,1.9603519597,2.5374141723,0.1514209268 C,0,-0.4491028764,-1.3995134103,0.3790940338 H,0,-0.5387124188,-2.4235418861,0.0349688575 H,0,-1.2432464635,-1.1361716805,1.0712875713 C,0,-0.4276990077,1.4144722184,0.6432231754 H,0,-1.226477614,1.0388205921,1.2757111872 H,0,-0.5014799552,2.4858773525,0.495924541 S,0,-1.5539968391,0.1599437195,-1.0192644714 O,0,-2.9345250866,0.1381192488,-0.6638533113 O,0,-0.9718800786,0.2769764065,-2.3134905564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,11) 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) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9787 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8119 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.3837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9747 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.8178 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.3792 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.414 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1413 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5938 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5937 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4127 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1418 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 121.1922 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 124.1584 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.7772 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 124.1465 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 121.1976 calculate D2E/DX2 analytically ! ! A24 A(1,14,17) 91.3602 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 111.7769 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 82.8635 calculate D2E/DX2 analytically ! ! A27 A(16,14,17) 113.322 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 107.0786 calculate D2E/DX2 analytically ! ! A29 A(14,17,19) 113.5888 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 128.5862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -169.7414 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 169.7257 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4474 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5476 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.0195 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.9754 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 36.8474 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -163.9606 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) -45.4489 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -153.7684 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 5.4236 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) 123.9353 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.466 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5106 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 171.0226 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -9.954 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 163.9535 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -36.831 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) -5.4138 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 153.8017 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4897 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 178.8065 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 179.5289 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -0.1749 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0123 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.7319 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.7027 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.0169 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4993 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.5384 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -178.792 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1702 calculate D2E/DX2 analytically ! ! D35 D(1,14,17,18) 153.6631 calculate D2E/DX2 analytically ! ! D36 D(1,14,17,19) -58.5459 calculate D2E/DX2 analytically ! ! D37 D(15,14,17,18) 29.4079 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,19) 177.1989 calculate D2E/DX2 analytically ! ! D39 D(16,14,17,18) -81.2739 calculate D2E/DX2 analytically ! ! D40 D(16,14,17,19) 66.517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746220 0.741900 0.401910 2 6 0 0.735120 -0.711527 0.265497 3 6 0 1.948040 -1.362522 -0.212847 4 6 0 3.066309 -0.651837 -0.495998 5 6 0 3.077387 0.789743 -0.360389 6 6 0 1.969590 1.452133 0.051690 7 1 0 1.922092 -2.447080 -0.317380 8 1 0 3.980865 -1.137017 -0.835511 9 1 0 3.999799 1.315712 -0.604510 10 1 0 1.960352 2.537414 0.151421 11 6 0 -0.449103 -1.399513 0.379094 12 1 0 -0.538712 -2.423542 0.034969 13 1 0 -1.243246 -1.136172 1.071288 14 6 0 -0.427699 1.414472 0.643223 15 1 0 -1.226478 1.038821 1.275711 16 1 0 -0.501480 2.485877 0.495925 17 16 0 -1.553997 0.159944 -1.019264 18 8 0 -2.934525 0.138119 -0.663853 19 8 0 -0.971880 0.276976 -2.313491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500178 1.457321 0.000000 4 C 2.851588 2.453138 1.354908 0.000000 5 C 2.453106 2.851624 2.435044 1.447986 0.000000 6 C 1.457299 2.500212 2.827142 2.435045 1.354911 7 H 3.474139 2.181924 1.089893 2.136361 3.437089 8 H 3.940110 3.453712 2.137975 1.089533 2.180463 9 H 3.453682 3.940145 3.396476 2.180464 1.089533 10 H 2.181911 3.474166 3.916931 3.437094 2.136368 11 C 2.452543 1.374268 2.469425 3.699045 4.216137 12 H 3.435945 2.146342 2.714980 4.051796 4.853625 13 H 2.816593 2.177970 3.447397 4.611208 4.942339 14 C 1.374289 2.452488 3.753491 4.216106 3.699074 15 H 2.177895 2.816401 4.249684 4.942196 4.611086 16 H 2.146404 3.435938 4.616566 4.853687 4.051966 17 S 2.765756 2.765887 3.902881 4.720172 4.720220 18 O 3.879212 3.879676 5.127843 6.054933 6.054733 19 O 3.246755 3.246870 3.953049 4.524704 4.524831 6 7 8 9 10 6 C 0.000000 7 H 3.916930 0.000000 8 H 3.396477 2.494649 0.000000 9 H 2.137979 4.307890 2.463656 0.000000 10 H 1.089893 5.006638 4.307895 2.494661 0.000000 11 C 3.753553 2.684220 4.600955 5.304022 4.621332 12 H 4.616570 2.486013 4.779065 5.915153 5.556075 13 H 4.249850 3.696788 5.561225 6.025741 4.960285 14 C 2.469479 4.621240 5.303979 4.601014 2.684335 15 H 3.447304 4.960134 6.025608 5.561103 3.696714 16 H 2.715172 5.556009 5.915193 4.779305 2.486354 17 S 3.902866 4.401410 5.687756 5.687923 4.401536 18 O 5.127278 5.512715 7.034064 7.033853 5.511906 19 O 3.953141 4.447473 5.358496 5.358841 4.447848 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.085884 1.796565 0.000000 14 C 2.826435 3.887499 2.711852 0.000000 15 H 2.711772 3.741713 2.184642 1.085911 0.000000 16 H 3.887500 4.931152 3.741724 1.083997 1.796570 17 S 2.368144 2.969277 2.479292 2.367753 2.479235 18 O 3.103124 3.576364 2.737691 3.101887 2.736896 19 O 3.214642 3.604954 3.677955 3.214372 3.677988 16 17 18 19 16 H 0.000000 17 S 2.968764 0.000000 18 O 3.574460 1.425711 0.000000 19 O 3.604627 1.423930 2.567598 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 0.655946 -0.729906 -0.645140 2 6 0 0.656160 0.729950 -0.645292 3 6 0 1.801830 1.413446 -0.058727 4 6 0 2.852969 0.723744 0.446439 5 6 0 2.852867 -0.724242 0.446295 6 6 0 1.801520 -1.413696 -0.058785 7 1 0 1.784118 2.503195 -0.058685 8 1 0 3.719718 1.231476 0.868382 9 1 0 3.719670 -1.232181 0.867881 10 1 0 1.783713 -2.503443 -0.059100 11 6 0 -0.484928 1.413427 -0.990820 12 1 0 -0.601118 2.465824 -0.758339 13 1 0 -1.177493 1.092625 -1.763209 14 6 0 -0.485426 -1.413008 -0.990559 15 1 0 -1.177616 -1.092017 -1.763243 16 1 0 -0.602075 -2.465328 -0.758041 17 16 0 -1.810806 0.000242 0.370450 18 8 0 -3.125680 -0.000608 -0.180691 19 8 0 -1.422026 0.000319 1.740278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053508 0.7011087 0.6546182 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 337.7115704684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt-ts-chelo-correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176007821E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-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 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=5.48D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.59D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.69D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.61D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.63D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.13D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.54D-09 Max=4.03D-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 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125470 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172214 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844523 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849769 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824311 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824273 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834100 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659548 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672894 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643916 Mulliken charges: 1 1 C 0.051289 2 C 0.051124 3 C -0.172125 4 C -0.125562 5 C -0.125470 6 C -0.172214 7 H 0.155477 8 H 0.150231 9 H 0.150223 10 H 0.155492 11 C -0.412556 12 H 0.165876 13 H 0.175689 14 C -0.412744 15 H 0.175727 16 H 0.165900 17 S 1.340452 18 O -0.672894 19 O -0.643916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051289 2 C 0.051124 3 C -0.016647 4 C 0.024669 5 C 0.024753 6 C -0.016722 11 C -0.070991 14 C -0.071117 17 S 1.340452 18 O -0.672894 19 O -0.643916 APT charges: 1 1 C -0.081804 2 C -0.082244 3 C -0.166327 4 C -0.161734 5 C -0.161429 6 C -0.166554 7 H 0.178990 8 H 0.190465 9 H 0.190465 10 H 0.179011 11 C -0.264361 12 H 0.220260 13 H 0.123228 14 C -0.264875 15 H 0.123277 16 H 0.220299 17 S 1.671598 18 O -0.955877 19 O -0.792443 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081804 2 C -0.082244 3 C 0.012663 4 C 0.028731 5 C 0.029036 6 C 0.012457 11 C 0.079127 14 C 0.078701 17 S 1.671598 18 O -0.955877 19 O -0.792443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0024 Z= -1.9526 Tot= 3.7678 N-N= 3.377115704684D+02 E-N=-6.035220425849D+02 KE=-3.434125852001D+01 Exact polarizability: 160.792 0.016 107.370 19.748 -0.004 61.761 Approx polarizability: 131.074 0.008 83.336 27.273 0.002 56.606 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 --- -486.7805 -1.6126 -0.9966 -0.0327 -0.0181 0.7616 Low frequencies --- 2.0909 73.6342 77.7486 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2198015 77.6545404 29.4597371 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 -- -486.7805 73.6342 77.7486 Red. masses -- 5.9711 7.6308 6.2044 Frc consts -- 0.8336 0.0244 0.0221 IR Inten -- 10.2179 3.4696 1.5947 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 -0.06 -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 0.00 -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 -0.08 0.00 -0.01 0.20 -0.05 -0.39 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 12 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 13 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 14 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 15 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9901 149.9423 165.3788 Red. masses -- 6.5284 10.1508 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4841 4.9919 16.4938 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 0.09 -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 0.22 -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 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 12 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 13 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 14 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 15 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 16 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6191 241.4429 287.6574 Red. masses -- 5.2904 13.2189 3.8456 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2525 83.8460 24.9192 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 0.38 -0.09 0.04 -0.10 -0.12 -0.01 0.26 11 6 -0.04 0.04 -0.03 0.14 0.15 -0.19 0.01 -0.13 -0.18 12 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 13 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 14 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 15 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2068 410.2180 442.5082 Red. masses -- 3.6334 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4970 0.5065 0.9943 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 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 12 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 14 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 15 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 16 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2718 486.3384 558.3660 Red. masses -- 2.9832 4.8323 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1034 0.3612 1.1516 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 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 12 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 13 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 15 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2488 729.4611 741.3613 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3488 0.0049 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 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 12 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 13 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 14 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 15 1 0.16 0.06 -0.12 -0.27 0.15 0.31 -0.28 0.17 0.34 16 1 -0.02 -0.06 -0.17 0.18 -0.10 -0.38 0.23 -0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0208 820.6291 859.5146 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9825 2.3843 6.3465 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 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 12 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 13 1 -0.20 -0.04 0.20 -0.22 0.26 -0.07 0.13 0.14 -0.07 14 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 15 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3096 944.5275 955.8769 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1309 5.6617 7.1886 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 0.02 -0.14 -0.20 10 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.12 11 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 12 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 13 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 14 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 15 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 16 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6634 976.2002 985.6455 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3441 194.9082 0.0188 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 0.31 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 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 12 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 13 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 14 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 15 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 16 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1421 1049.1494 1103.5143 Red. masses -- 1.7308 1.1965 1.8018 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3871 2.1928 3.3078 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 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 12 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 13 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 14 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 15 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 16 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 17 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0105 1193.3564 1223.2071 Red. masses -- 1.3488 1.0583 17.7456 Frc consts -- 1.0786 0.8880 15.6437 IR Inten -- 11.2415 1.5604 220.8682 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 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 11 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 13 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 14 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8168 1304.6960 1314.1129 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1489 1.1974 IR Inten -- 0.0139 13.4170 56.0357 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 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 12 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 13 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 14 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 15 1 0.05 0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7634 1381.9383 1449.2856 Red. masses -- 2.0052 1.9508 6.6472 Frc consts -- 2.1684 2.1950 8.2261 IR Inten -- 0.1099 1.9055 28.9120 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 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 12 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 13 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 14 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 15 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4112 1640.6443 1652.0106 Red. masses -- 7.0142 9.5786 9.8627 Frc consts -- 9.7046 15.1908 15.8588 IR Inten -- 73.3854 3.5673 2.3325 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 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 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 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 12 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 13 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 14 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 15 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2918 2698.7074 2702.1095 Red. masses -- 9.5877 1.0940 1.0952 Frc consts -- 16.8929 4.6942 4.7116 IR Inten -- 0.4874 17.2320 90.0605 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 -0.03 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 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 12 1 -0.01 -0.02 0.00 -0.07 0.36 0.06 -0.07 0.38 0.07 13 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.42 14 6 -0.02 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 15 1 -0.01 0.00 0.02 -0.39 0.15 -0.43 0.38 -0.14 0.41 16 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0356 2748.4182 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5134 53.1086 58.8696 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 -0.32 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 13 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0106 2761.6559 2770.5831 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7404 4.8335 4.7839 IR Inten -- 421.1341 249.4371 21.1084 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 -0.35 0.00 0.00 -0.20 0.00 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 12 1 -0.07 0.56 0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 13 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 15 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 16 1 0.07 0.55 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.962852574.124632756.93719 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 -0.00002 Z -0.02125 0.00002 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): 2.00535 0.70111 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55400 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.99 215.73 237.94 (Kelvin) 327.49 347.38 413.87 526.89 590.21 636.67 646.40 699.73 803.36 1019.01 1049.53 1066.65 1169.75 1180.70 1236.65 1286.71 1358.96 1375.29 1376.42 1404.53 1418.12 1474.95 1509.49 1587.71 1676.19 1716.97 1759.92 1825.54 1877.16 1890.71 1949.20 1988.30 2085.20 2204.80 2360.52 2376.87 2488.06 3882.83 3887.73 3948.05 3954.36 3961.97 3972.47 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= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188495D-43 -43.724699 -100.679841 Total V=0 0.613380D+17 16.787729 38.655175 Vib (Bot) 0.243388D-57 -57.613700 -132.660448 Vib (Bot) 1 0.279950D+01 0.447080 1.029440 Vib (Bot) 2 0.264975D+01 0.423205 0.974465 Vib (Bot) 3 0.209518D+01 0.321221 0.739639 Vib (Bot) 4 0.135234D+01 0.131085 0.301834 Vib (Bot) 5 0.122039D+01 0.086497 0.199168 Vib (Bot) 6 0.866196D+00 -0.062384 -0.143644 Vib (Bot) 7 0.811586D+00 -0.090666 -0.208765 Vib (Bot) 8 0.665642D+00 -0.176759 -0.407003 Vib (Bot) 9 0.498431D+00 -0.302395 -0.696290 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389881D+00 -0.409068 -0.941914 Vib (Bot) 12 0.381926D+00 -0.418021 -0.962528 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072901 Vib (Bot) 14 0.278795D+00 -0.554715 -1.277278 Vib (V=0) 0.792006D+03 2.898728 6.674568 Vib (V=0) 1 0.334380D+01 0.524240 1.207107 Vib (V=0) 2 0.319651D+01 0.504676 1.162060 Vib (V=0) 3 0.265401D+01 0.423903 0.976073 Vib (V=0) 4 0.194181D+01 0.288207 0.663620 Vib (V=0) 5 0.181884D+01 0.259795 0.598200 Vib (V=0) 6 0.150015D+01 0.176134 0.405563 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.133251D+01 0.124672 0.287067 Vib (V=0) 9 0.120600D+01 0.081347 0.187308 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904663D+06 5.956487 13.715318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005992 -0.000013917 0.000001978 2 6 0.000018779 0.000016088 -0.000020716 3 6 -0.000007423 -0.000003339 0.000000291 4 6 -0.000000984 0.000004894 -0.000002976 5 6 0.000000317 -0.000003784 -0.000002062 6 6 0.000000975 0.000001107 0.000013113 7 1 0.000002732 -0.000000560 0.000004668 8 1 0.000001034 -0.000000690 0.000002979 9 1 -0.000000801 0.000000663 -0.000002512 10 1 -0.000001522 0.000000458 -0.000006203 11 6 -0.000018188 -0.000006502 0.000002557 12 1 0.000000558 0.000003890 -0.000000324 13 1 0.000003606 0.000001678 0.000005086 14 6 -0.000007356 -0.000006850 0.000016421 15 1 -0.000002195 0.000004257 -0.000004368 16 1 0.000004133 0.000001265 -0.000005093 17 16 0.000008753 0.000015981 0.000002338 18 8 -0.000006271 -0.000011647 -0.000004492 19 8 -0.000002140 -0.000002991 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020716 RMS 0.000007370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021640 RMS 0.000005449 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 --- -0.13104 0.00662 0.00771 0.00861 0.01103 Eigenvalues --- 0.01179 0.01898 0.02207 0.02256 0.02309 Eigenvalues --- 0.02488 0.02825 0.02898 0.03023 0.03611 Eigenvalues --- 0.03781 0.04966 0.05365 0.06392 0.08283 Eigenvalues --- 0.08833 0.10276 0.10654 0.10935 0.11052 Eigenvalues --- 0.11158 0.13271 0.14741 0.14833 0.15260 Eigenvalues --- 0.16877 0.21926 0.23457 0.25827 0.26224 Eigenvalues --- 0.26369 0.26471 0.27332 0.27738 0.27992 Eigenvalues --- 0.28100 0.37003 0.40654 0.43402 0.43773 Eigenvalues --- 0.49825 0.52829 0.63753 0.66465 0.70312 Eigenvalues --- 0.79327 Eigenvectors required to have negative eigenvalues: R17 D20 D22 D11 A27 1 0.48023 0.37028 0.28327 -0.27496 -0.21314 R5 D14 D9 R1 A24 1 -0.21125 -0.20521 -0.20393 0.17560 0.16767 Angle between quadratic step and forces= 56.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026638 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59703 0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75394 -0.00001 0.00000 -0.00003 -0.00003 2.75391 R5 2.59699 0.00001 0.00000 0.00004 0.00004 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 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 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R14 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R15 2.05207 0.00000 0.00000 -0.00004 -0.00004 2.05203 R16 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R17 4.47440 0.00000 0.00000 0.00043 0.00043 4.47484 R18 2.69420 0.00001 0.00000 0.00001 0.00001 2.69421 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09111 -0.00001 0.00000 0.00003 0.00003 2.09115 A3 2.11855 0.00001 0.00000 -0.00003 -0.00003 2.11851 A4 2.05905 0.00001 0.00000 0.00005 0.00005 2.05910 A5 2.09122 -0.00001 0.00000 -0.00007 -0.00007 2.09115 A6 2.11847 0.00001 0.00000 0.00005 0.00005 2.11851 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A20 2.16697 -0.00001 0.00000 -0.00008 -0.00008 2.16689 A21 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A22 2.16677 0.00000 0.00000 0.00013 0.00013 2.16689 A23 2.11530 0.00000 0.00000 -0.00009 -0.00009 2.11521 A24 1.59454 -0.00002 0.00000 -0.00013 -0.00013 1.59440 A25 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A26 1.44624 0.00001 0.00000 -0.00010 -0.00010 1.44614 A27 1.97784 0.00000 0.00000 0.00004 0.00004 1.97789 A28 1.86887 0.00002 0.00000 0.00053 0.00053 1.86940 A29 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A30 2.24425 -0.00001 0.00000 -0.00007 -0.00007 2.24419 D1 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D2 -2.96255 0.00000 0.00000 0.00010 0.00010 -2.96244 D3 2.96227 0.00000 0.00000 0.00017 0.00017 2.96244 D4 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02526 0.00000 0.00000 -0.00008 -0.00008 -0.02534 D6 3.13370 0.00000 0.00000 -0.00029 -0.00029 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17410 0.00000 0.00000 -0.00019 -0.00019 0.17392 D9 0.64311 0.00000 0.00000 -0.00021 -0.00021 0.64290 D10 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D11 -0.79323 0.00000 0.00000 0.00001 0.00001 -0.79322 D12 -2.68376 -0.00001 0.00000 -0.00032 -0.00032 -2.68408 D13 0.09466 0.00000 0.00000 -0.00003 -0.00003 0.09463 D14 2.16308 -0.00001 0.00000 -0.00010 -0.00010 2.16298 D15 0.02559 0.00000 0.00000 -0.00024 -0.00024 0.02534 D16 -3.13305 0.00000 0.00000 -0.00035 -0.00035 -3.13341 D17 2.98491 0.00000 0.00000 -0.00008 -0.00008 2.98483 D18 -0.17373 0.00000 0.00000 -0.00019 -0.00019 -0.17392 D19 2.86153 0.00000 0.00000 0.00004 0.00004 2.86157 D20 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D21 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D22 2.68435 -0.00001 0.00000 -0.00026 -0.00026 2.68408 D23 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D24 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D25 3.13337 0.00000 0.00000 0.00011 0.00011 3.13349 D26 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D27 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D28 -3.13691 0.00000 0.00000 0.00022 0.00022 -3.13670 D29 3.13640 0.00000 0.00000 0.00029 0.00029 3.13670 D30 -0.00030 0.00000 0.00000 0.00029 0.00029 0.00000 D31 0.02617 0.00000 0.00000 -0.00017 -0.00017 0.02600 D32 -3.13354 0.00000 0.00000 0.00005 0.00005 -3.13349 D33 -3.12051 0.00000 0.00000 -0.00017 -0.00017 -3.12068 D34 0.00297 0.00000 0.00000 0.00005 0.00005 0.00302 D35 2.68193 0.00000 0.00000 -0.00041 -0.00041 2.68151 D36 -1.02182 0.00001 0.00000 0.00006 0.00006 -1.02176 D37 0.51327 -0.00001 0.00000 -0.00057 -0.00057 0.51270 D38 3.09270 0.00000 0.00000 -0.00009 -0.00009 3.09261 D39 -1.41850 -0.00001 0.00000 -0.00057 -0.00057 -1.41907 D40 1.16094 0.00000 0.00000 -0.00010 -0.00010 1.16084 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.232422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,11) 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) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R16 R(14,16) 1.084 -DE/DX = 0.0 ! ! R17 R(14,17) 2.3678 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9787 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8119 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.3837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9747 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.8178 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.3792 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.414 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1413 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5938 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4127 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1418 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4378 -DE/DX = 0.0 ! ! A19 A(2,11,12) 121.1922 -DE/DX = 0.0 ! ! A20 A(2,11,13) 124.1584 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.7772 -DE/DX = 0.0 ! ! A22 A(1,14,15) 124.1465 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.1976 -DE/DX = 0.0 ! ! A24 A(1,14,17) 91.3602 -DE/DX = 0.0 ! ! A25 A(15,14,16) 111.7769 -DE/DX = 0.0 ! ! A26 A(15,14,17) 82.8635 -DE/DX = 0.0 ! ! A27 A(16,14,17) 113.322 -DE/DX = 0.0 ! ! A28 A(14,17,18) 107.0786 -DE/DX = 0.0 ! ! A29 A(14,17,19) 113.5888 -DE/DX = 0.0 ! ! A30 A(18,17,19) 128.5862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0161 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -169.7414 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 169.7257 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4474 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5476 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.0195 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 36.8474 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -163.9606 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) -45.4489 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -153.7684 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 5.4236 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) 123.9353 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.466 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5106 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 171.0226 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -9.954 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 163.9535 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -36.831 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) -5.4138 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 153.8017 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4897 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 178.8065 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 179.5289 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -0.1749 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0123 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.7319 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.7027 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.0169 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4993 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.5384 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -178.792 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.1702 -DE/DX = 0.0 ! ! D35 D(1,14,17,18) 153.6631 -DE/DX = 0.0 ! ! D36 D(1,14,17,19) -58.5459 -DE/DX = 0.0 ! ! D37 D(15,14,17,18) 29.4079 -DE/DX = 0.0 ! ! D38 D(15,14,17,19) 177.1989 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -81.2739 -DE/DX = 0.0 ! ! D40 D(16,14,17,19) 66.517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7462196562,0.7418995416,0.401909715|C,0.73 5119581,-0.711527151,0.2654974175|C,1.9480402801,-1.3625222572,-0.2128 465965|C,3.0663093618,-0.6518365666,-0.4959983691|C,3.0773867204,0.789 7430066,-0.3603887338|C,1.9695902783,1.4521334875,0.0516899862|H,1.922 0916761,-2.4470803727,-0.3173797686|H,3.9808647683,-1.1370174776,-0.83 55112251|H,3.999798728,1.3157120864,-0.6045103593|H,1.9603519597,2.537 4141723,0.1514209268|C,-0.4491028764,-1.3995134103,0.3790940338|H,-0.5 387124188,-2.4235418861,0.0349688575|H,-1.2432464635,-1.1361716805,1.0 712875713|C,-0.4276990077,1.4144722184,0.6432231754|H,-1.226477614,1.0 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:19:36 2018.