Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8148. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61571 0.56263 0. C 0.43045 -0.14048 -0.7745 C 1.07424 0.66397 -1.84664 C 0.55843 2.05172 -1.99261 C 0.04912 2.71584 -0.87923 C -0.56255 1.94285 0.12898 H -1.1665 -0.0391 0.72361 H 0.85069 2.60124 -2.88953 H -0.01457 3.79816 -0.85601 H -1.09273 2.44378 0.93953 C 2.05985 0.21383 -2.635 C 0.7709 -1.40828 -0.49871 H 2.47947 -0.77983 -2.55541 H 2.51579 0.80483 -3.4164 H 1.53385 -1.95342 -1.03375 H 0.30102 -1.99271 0.27855 S -1.96539 0.53733 -1.89428 O -1.14011 1.47544 -2.67162 O -2.22903 -0.85083 -2.08887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615711 0.562633 0.000000 2 6 0 0.430450 -0.140475 -0.774495 3 6 0 1.074244 0.663968 -1.846640 4 6 0 0.558435 2.051718 -1.992610 5 6 0 0.049118 2.715840 -0.879226 6 6 0 -0.562554 1.942851 0.128979 7 1 0 -1.166503 -0.039097 0.723612 8 1 0 0.850686 2.601237 -2.889526 9 1 0 -0.014572 3.798159 -0.856012 10 1 0 -1.092732 2.443784 0.939533 11 6 0 2.059850 0.213830 -2.634999 12 6 0 0.770903 -1.408279 -0.498710 13 1 0 2.479473 -0.779829 -2.555409 14 1 0 2.515791 0.804827 -3.416399 15 1 0 1.533850 -1.953422 -1.033753 16 1 0 0.301019 -1.992706 0.278548 17 16 0 -1.965392 0.537329 -1.894277 18 8 0 -1.140109 1.475441 -2.671615 19 8 0 -2.229034 -0.850833 -2.088869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.505254 1.486975 0.000000 4 C 2.750725 2.511154 1.487688 0.000000 5 C 2.418954 2.883560 2.489368 1.392870 0.000000 6 C 1.387250 2.478421 2.866657 2.402001 1.410011 7 H 1.090443 2.191999 3.481586 3.837288 3.411232 8 H 3.828262 3.488114 2.211470 1.091714 2.167245 9 H 3.400405 3.964534 3.462660 2.161076 1.084440 10 H 2.156154 3.454905 3.953010 3.387850 2.164652 11 C 3.771407 2.498390 1.339983 2.458606 3.658666 12 C 2.460875 1.341377 2.490610 3.774713 4.204060 13 H 4.232314 2.789072 2.135784 3.467678 4.575578 14 H 4.640770 3.495983 2.135894 2.722711 4.021653 15 H 3.466957 2.138103 2.778984 4.232256 4.902073 16 H 2.729055 2.134575 3.488871 4.645620 4.855337 17 S 2.326062 2.730090 3.042646 2.944953 3.135999 18 O 2.871539 2.945659 2.498486 1.917862 2.483044 19 O 2.994006 3.050417 3.642107 4.025426 4.401633 6 7 8 9 10 6 C 0.000000 7 H 2.155565 0.000000 8 H 3.397365 4.908684 0.000000 9 H 2.170866 4.306587 2.513259 0.000000 10 H 1.090422 2.493344 4.296901 2.494142 0.000000 11 C 4.184028 4.664075 2.688229 4.507265 5.262010 12 C 3.660898 2.668759 4.668895 5.277465 4.514429 13 H 4.885985 4.959214 3.767783 5.483264 5.947012 14 H 4.831254 5.604568 2.505446 4.681704 5.889122 15 H 4.574691 3.747650 4.965433 5.959017 5.488917 16 H 4.031965 2.483604 5.607418 5.909394 4.697008 17 S 2.834962 2.797112 3.630500 3.939125 3.525136 18 O 2.897476 3.717807 2.297426 3.155672 3.739027 19 O 3.937090 3.114151 4.694946 5.294989 4.617023 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 1.081562 2.746666 0.000000 14 H 1.080623 4.056523 1.803817 0.000000 15 H 2.745477 1.079602 2.141719 3.774804 0.000000 16 H 4.055989 1.080035 3.774658 5.136540 1.800986 17 S 4.105593 3.635974 4.682822 4.740191 4.380529 18 O 3.439875 4.085257 4.266277 3.790782 4.646477 19 O 4.452672 3.440781 4.732097 5.197779 4.060575 16 17 18 19 16 H 0.000000 17 S 4.032228 0.000000 18 O 4.775809 1.471530 0.000000 19 O 3.648247 1.426312 2.633800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954752 1.1016548 0.9364623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553329552 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) = 0.953540110396E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005665 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 C 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 H 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 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358009 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610831 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.345796 2 C 0.069567 3 C -0.021844 4 C 0.122749 5 C -0.339788 6 C -0.005665 7 H 0.167765 8 H 0.143175 9 H 0.166725 10 H 0.136607 11 C -0.319877 12 C -0.358009 13 H 0.161127 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169949 18 O -0.610831 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178031 2 C 0.069567 3 C -0.021844 4 C 0.265924 5 C -0.173063 6 C 0.130942 11 C -0.002153 12 C -0.038042 17 S 1.169949 18 O -0.610831 19 O -0.612417 APT charges: 1 1 C -0.345796 2 C 0.069567 3 C -0.021844 4 C 0.122749 5 C -0.339788 6 C -0.005665 7 H 0.167765 8 H 0.143175 9 H 0.166725 10 H 0.136607 11 C -0.319877 12 C -0.358009 13 H 0.161127 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169949 18 O -0.610831 19 O -0.612417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.178031 2 C 0.069567 3 C -0.021844 4 C 0.265924 5 C -0.173063 6 C 0.130942 11 C -0.002153 12 C -0.038042 17 S 1.169949 18 O -0.610831 19 O -0.612417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= 1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495553329552D+02 E-N=-6.274445084166D+02 KE=-3.453928554889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.753 17.918 123.297 -17.781 -5.509 75.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000057 -0.000001891 -0.000001044 2 6 0.000000662 0.000000783 -0.000000043 3 6 -0.000001154 -0.000000583 0.000000706 4 6 0.000001558 0.000000692 -0.000000349 5 6 -0.000001532 0.000000755 0.000000132 6 6 -0.000000150 0.000000547 -0.000000305 7 1 0.000000000 0.000000193 0.000000026 8 1 -0.000000340 -0.000000249 -0.000000119 9 1 0.000000300 -0.000000078 0.000000066 10 1 0.000000051 0.000000202 0.000000365 11 6 0.000001103 -0.000000599 -0.000000160 12 6 -0.000000009 -0.000000509 -0.000000308 13 1 -0.000000084 0.000000275 -0.000000011 14 1 -0.000000049 0.000000005 -0.000000065 15 1 -0.000000107 -0.000000037 -0.000000014 16 1 0.000000020 -0.000000047 0.000000112 17 16 -0.000002021 0.000000227 0.000000297 18 8 0.000000877 0.000000054 0.000000069 19 8 0.000000818 0.000000258 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235142 -0.102590 1.458096 2 6 0 0.823316 -0.803924 0.698635 3 6 0 1.466559 -0.000471 -0.374455 4 6 0 0.927959 1.379314 -0.532227 5 6 0 0.438737 2.052280 0.597619 6 6 0 -0.168062 1.283968 1.599748 7 1 0 -0.778772 -0.700739 2.190014 8 1 0 1.227911 1.934535 -1.423827 9 1 0 0.393651 3.135242 0.621185 10 1 0 -0.687780 1.778001 2.421394 11 6 0 2.454184 -0.447617 -1.161231 12 6 0 1.164936 -2.070957 0.975564 13 1 0 2.878854 -1.439097 -1.077331 14 1 0 2.907472 0.142591 -1.944790 15 1 0 1.929925 -2.615276 0.442937 16 1 0 0.693678 -2.655584 1.751740 17 16 0 -1.568316 -0.124230 -0.414267 18 8 0 -0.727486 0.819872 -1.190967 19 8 0 -1.833297 -1.512875 -0.615897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479522 0.000000 3 C 2.502889 1.486882 0.000000 4 C 2.740480 2.508486 1.489560 0.000000 5 C 2.416195 2.883749 2.493016 1.403130 0.000000 6 C 1.395389 2.480752 2.866923 2.399098 1.400989 7 H 1.090422 2.191243 3.479710 3.827551 3.405461 8 H 3.820456 3.488223 2.214133 1.092333 2.173224 9 H 3.402845 3.963286 3.460509 2.167747 1.084156 10 H 2.160890 3.452194 3.952329 3.390198 2.161116 11 C 3.769933 2.499157 1.339538 2.462252 3.661293 12 C 2.463234 1.341180 2.490068 3.772792 4.203723 13 H 4.232211 2.789755 2.135008 3.470817 4.577045 14 H 4.638509 3.496754 2.136036 2.728239 4.025594 15 H 3.468667 2.137980 2.778497 4.232213 4.902412 16 H 2.732529 2.134124 3.488220 4.642392 4.853965 17 S 2.298600 2.724048 3.037658 2.916496 3.128797 18 O 2.847960 2.934671 2.480622 1.867462 2.465349 19 O 2.973962 3.047655 3.637954 3.999537 4.398306 6 7 8 9 10 6 C 0.000000 7 H 2.158806 0.000000 8 H 3.393227 4.902173 0.000000 9 H 2.168022 4.307035 2.513914 0.000000 10 H 1.090539 2.491178 4.298849 2.500470 0.000000 11 C 4.183010 4.663359 2.692090 4.501075 5.259326 12 C 3.663606 2.670278 4.669583 5.274938 4.509706 13 H 4.885236 4.959732 3.771878 5.475926 5.942362 14 H 4.829638 5.603231 2.510655 4.675412 5.887611 15 H 4.576447 3.748969 4.967737 5.954860 5.483388 16 H 4.035564 2.486285 5.607034 5.907778 4.691858 17 S 2.828425 2.781730 3.616159 3.942795 3.526301 18 O 2.883823 3.707549 2.262803 3.146710 3.737478 19 O 3.937566 3.105596 4.680639 5.300440 4.622468 11 12 13 14 15 11 C 0.000000 12 C 2.977127 0.000000 13 H 1.081857 2.747934 0.000000 14 H 1.080639 4.057670 1.804173 0.000000 15 H 2.747171 1.079436 2.143614 3.776595 0.000000 16 H 4.057081 1.079965 3.776041 5.137607 1.800804 17 S 4.104027 3.632085 4.684639 4.737760 4.379246 18 O 3.424973 4.078236 4.256940 3.773576 4.640228 19 O 4.451366 3.440001 4.735264 5.194364 4.061805 16 17 18 19 16 H 0.000000 17 S 4.026904 0.000000 18 O 4.770538 1.483774 0.000000 19 O 3.646518 1.428008 2.644850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978382 1.1073742 0.9394832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8882698643 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.743703 -1.252038 2.784197 Rot= 1.000000 -0.000007 -0.000038 0.000015 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) = 0.907932655775E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002867618 -0.001041371 -0.003505939 2 6 -0.000019997 -0.000190024 0.000054001 3 6 -0.000020623 -0.000349830 -0.000211680 4 6 -0.005355327 -0.002572551 -0.003263230 5 6 -0.001046685 -0.000014986 0.001266595 6 6 0.000257591 0.001361311 -0.000538148 7 1 -0.000059366 0.000025809 -0.000092532 8 1 -0.000171088 -0.000032425 -0.000100294 9 1 0.000317461 -0.000081176 0.000071987 10 1 0.000279274 -0.000107958 0.000123653 11 6 0.000151785 0.000215380 0.000116958 12 6 0.000116442 -0.000010799 0.000181355 13 1 0.000085955 0.000065071 0.000067488 14 1 -0.000028333 0.000001931 -0.000019852 15 1 0.000038334 0.000007033 0.000047869 16 1 -0.000011215 -0.000006442 0.000000081 17 16 0.001626614 0.000042218 0.004307424 18 8 0.006064944 0.002661548 0.001573579 19 8 0.000641850 0.000027261 -0.000079317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064944 RMS 0.001573060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006224 at pt 44 Maximum DWI gradient std dev = 0.035630615 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247607 -0.105814 1.442818 2 6 0 0.823456 -0.804632 0.698901 3 6 0 1.466338 -0.002130 -0.375076 4 6 0 0.904181 1.368840 -0.545458 5 6 0 0.434649 2.051608 0.602063 6 6 0 -0.166986 1.288552 1.597381 7 1 0 -0.782177 -0.699636 2.184910 8 1 0 1.216555 1.931681 -1.429090 9 1 0 0.409984 3.134815 0.625287 10 1 0 -0.675253 1.774276 2.430876 11 6 0 2.455036 -0.446826 -1.160916 12 6 0 1.165530 -2.071187 0.976276 13 1 0 2.883597 -1.436631 -1.073719 14 1 0 2.906098 0.142639 -1.946336 15 1 0 1.931822 -2.615034 0.445365 16 1 0 0.693013 -2.655993 1.751469 17 16 0 -1.565461 -0.123789 -0.407426 18 8 0 -0.707978 0.828088 -1.185497 19 8 0 -1.831263 -1.513053 -0.616185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479505 0.000000 3 C 2.500619 1.486853 0.000000 4 C 2.730286 2.505778 1.491513 0.000000 5 C 2.413879 2.884208 2.497404 1.415429 0.000000 6 C 1.405221 2.483881 2.867786 2.396999 1.390999 7 H 1.090455 2.190276 3.477911 3.818025 3.399326 8 H 3.813530 3.488593 2.216521 1.093240 2.179758 9 H 3.406237 3.961769 3.457894 2.175670 1.083736 10 H 2.166536 3.449149 3.951632 3.393752 2.157163 11 C 3.768289 2.499800 1.338964 2.465884 3.665001 12 C 2.465220 1.340938 2.489505 3.770646 4.203768 13 H 4.231840 2.790302 2.134131 3.473876 4.579673 14 H 4.636156 3.497427 2.136053 2.733807 4.030702 15 H 3.470016 2.137829 2.777961 4.231907 4.903431 16 H 2.735589 2.133648 3.487580 4.638939 4.852772 17 S 2.271666 2.719270 3.034412 2.888966 3.122798 18 O 2.827040 2.926093 2.464487 1.816898 2.449076 19 O 2.954282 3.046119 3.635271 3.974037 4.396055 6 7 8 9 10 6 C 0.000000 7 H 2.162532 0.000000 8 H 3.389296 4.896913 0.000000 9 H 2.164843 4.307747 2.513673 0.000000 10 H 1.090402 2.488408 4.301517 2.507779 0.000000 11 C 4.182672 4.662405 2.695005 4.494543 5.256708 12 C 3.667318 2.671238 4.670262 5.272239 4.504656 13 H 4.885433 4.959811 3.775029 5.468409 5.937804 14 H 4.828550 5.601785 2.514512 4.668720 5.886280 15 H 4.579315 3.749742 4.969689 5.950557 5.477695 16 H 4.040146 2.488251 5.606854 5.906086 4.686260 17 S 2.823064 2.768635 3.606712 3.948085 3.528609 18 O 2.872127 3.701229 2.231834 3.138434 3.738248 19 O 3.939376 3.099736 4.670782 5.307270 4.628981 11 12 13 14 15 11 C 0.000000 12 C 2.978081 0.000000 13 H 1.082119 2.748981 0.000000 14 H 1.080653 4.058604 1.804456 0.000000 15 H 2.748639 1.079277 2.145257 3.778122 0.000000 16 H 4.057972 1.079905 3.777193 5.138468 1.800620 17 S 4.103230 3.628403 4.686322 4.736461 4.377733 18 O 3.410377 4.072971 4.247453 3.756363 4.635013 19 O 4.450386 3.439218 4.737624 5.191648 4.062273 16 17 18 19 16 H 0.000000 17 S 4.021640 0.000000 18 O 4.767323 1.498913 0.000000 19 O 3.644731 1.429785 2.658351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995716 1.1124533 0.9420105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662710717 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000199 -0.000030 0.000090 Rot= 1.000000 -0.000020 -0.000043 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754952703971E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006396444 -0.001869242 -0.007836863 2 6 0.000119038 -0.000389365 0.000136397 3 6 -0.000029574 -0.000798639 -0.000347234 4 6 -0.012114419 -0.005476547 -0.006908836 5 6 -0.002050449 -0.000092433 0.002278583 6 6 0.000408777 0.002483962 -0.000960849 7 1 -0.000146981 0.000057397 -0.000226999 8 1 -0.000438226 -0.000117864 -0.000188049 9 1 0.000725472 -0.000101736 0.000169555 10 1 0.000598897 -0.000213267 0.000353121 11 6 0.000398825 0.000409892 0.000201775 12 6 0.000276403 -0.000077683 0.000378445 13 1 0.000197163 0.000120194 0.000147398 14 1 -0.000064862 -0.000000534 -0.000057797 15 1 0.000087832 0.000009545 0.000098309 16 1 -0.000031357 -0.000022488 -0.000008840 17 16 0.003605562 0.000313206 0.009622685 18 8 0.013456305 0.005884478 0.003343107 19 8 0.001398038 -0.000118875 -0.000193906 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456305 RMS 0.003465622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004244 at pt 70 Maximum DWI gradient std dev = 0.011263076 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260017 -0.109217 1.427547 2 6 0 0.823804 -0.805312 0.699211 3 6 0 1.466333 -0.003683 -0.375597 4 6 0 0.880569 1.358282 -0.558701 5 6 0 0.430668 2.051177 0.606510 6 6 0 -0.166095 1.293227 1.595363 7 1 0 -0.785471 -0.698573 2.179879 8 1 0 1.206779 1.929095 -1.433519 9 1 0 0.427004 3.134233 0.629355 10 1 0 -0.662174 1.770181 2.440771 11 6 0 2.455867 -0.446083 -1.160584 12 6 0 1.166096 -2.071409 0.976986 13 1 0 2.888141 -1.434248 -1.070388 14 1 0 2.904703 0.142659 -1.947829 15 1 0 1.933663 -2.614817 0.447657 16 1 0 0.692289 -2.656477 1.751142 17 16 0 -1.562902 -0.123526 -0.400360 18 8 0 -0.688401 0.836739 -1.180901 19 8 0 -1.829259 -1.513400 -0.616484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479760 0.000000 3 C 2.498549 1.486830 0.000000 4 C 2.720233 2.503338 1.493853 0.000000 5 C 2.412146 2.884906 2.501917 1.428366 0.000000 6 C 1.415568 2.487339 2.869056 2.395773 1.381465 7 H 1.090618 2.189416 3.476199 3.808696 3.393467 8 H 3.806823 3.488866 2.218602 1.094325 2.186085 9 H 3.410143 3.960094 3.454946 2.184307 1.083303 10 H 2.172669 3.445914 3.950831 3.398021 2.153550 11 C 3.766686 2.500302 1.338319 2.469728 3.668836 12 C 2.467184 1.340643 2.488998 3.768639 4.204024 13 H 4.231582 2.790793 2.133258 3.477125 4.582505 14 H 4.633795 3.497943 2.135939 2.739441 4.035832 15 H 3.471376 2.137610 2.777439 4.231700 4.904665 16 H 2.738637 2.133229 3.487044 4.635635 4.851869 17 S 2.244762 2.714821 3.031706 2.862058 3.117281 18 O 2.807552 2.918547 2.449021 1.766581 2.433519 19 O 2.934675 3.044862 3.632933 3.948806 4.394223 6 7 8 9 10 6 C 0.000000 7 H 2.166231 0.000000 8 H 3.385740 4.891865 0.000000 9 H 2.162000 4.308669 2.513136 0.000000 10 H 1.090088 2.485561 4.304458 2.515587 0.000000 11 C 4.182718 4.661407 2.697440 4.487630 5.253928 12 C 3.671225 2.672123 4.670783 5.269327 4.499227 13 H 4.886073 4.959928 3.777687 5.460526 5.933071 14 H 4.827817 5.600271 2.517701 4.661586 5.884832 15 H 4.582469 3.750504 4.971350 5.945975 5.471662 16 H 4.044904 2.490176 5.606623 5.904329 4.680326 17 S 2.818008 2.755487 3.598861 3.953863 3.531212 18 O 2.861613 3.696140 2.201991 3.130437 3.740121 19 O 3.941515 3.094040 4.662171 5.314446 4.635817 11 12 13 14 15 11 C 0.000000 12 C 2.978993 0.000000 13 H 1.082344 2.750119 0.000000 14 H 1.080659 4.059482 1.804664 0.000000 15 H 2.750008 1.079186 2.146912 3.779543 0.000000 16 H 4.058842 1.079868 3.778444 5.139292 1.800505 17 S 4.102741 3.624742 4.688146 4.735505 4.376257 18 O 3.395949 4.068533 4.238072 3.739028 4.630407 19 O 4.449440 3.438411 4.739848 5.188970 4.062647 16 17 18 19 16 H 0.000000 17 S 4.016302 0.000000 18 O 4.765054 1.515290 0.000000 19 O 3.642867 1.431575 2.672691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010707 1.1172246 0.9443245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4238244465 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000226 -0.000034 0.000099 Rot= 1.000000 -0.000025 -0.000044 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484266565343E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009975045 -0.002684345 -0.012250503 2 6 0.000356309 -0.000573931 0.000215763 3 6 0.000052932 -0.001201394 -0.000428757 4 6 -0.018843207 -0.008381248 -0.010461205 5 6 -0.002945499 -0.000104914 0.003177126 6 6 0.000444194 0.003512953 -0.001213684 7 1 -0.000238557 0.000079897 -0.000360008 8 1 -0.000614370 -0.000180729 -0.000244743 9 1 0.001178471 -0.000127121 0.000264779 10 1 0.000946849 -0.000337375 0.000617946 11 6 0.000661455 0.000590685 0.000299543 12 6 0.000428438 -0.000142288 0.000595696 13 1 0.000303872 0.000178547 0.000218276 14 1 -0.000102959 -0.000003343 -0.000094295 15 1 0.000137387 0.000014128 0.000150591 16 1 -0.000055056 -0.000041438 -0.000020510 17 16 0.005235441 0.000407587 0.015449039 18 8 0.020852191 0.009387487 0.004427895 19 8 0.002177153 -0.000393159 -0.000342947 ------------------------------------------------------------------- Cartesian Forces: Max 0.020852191 RMS 0.005372877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004326 at pt 26 Maximum DWI gradient std dev = 0.006972411 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272563 -0.112578 1.412120 2 6 0 0.824302 -0.805999 0.699470 3 6 0 1.466429 -0.005169 -0.376076 4 6 0 0.857028 1.347786 -0.571753 5 6 0 0.426960 2.050893 0.610596 6 6 0 -0.165474 1.297628 1.593742 7 1 0 -0.789161 -0.697604 2.174429 8 1 0 1.198176 1.926582 -1.437230 9 1 0 0.444910 3.133372 0.633376 10 1 0 -0.648372 1.765569 2.451137 11 6 0 2.456718 -0.445340 -1.160208 12 6 0 1.166640 -2.071607 0.977754 13 1 0 2.892756 -1.431766 -1.067144 14 1 0 2.903186 0.142668 -1.949336 15 1 0 1.935652 -2.614526 0.450034 16 1 0 0.691436 -2.657073 1.750737 17 16 0 -1.560505 -0.123338 -0.392956 18 8 0 -0.668860 0.845641 -1.177089 19 8 0 -1.827185 -1.513842 -0.616834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480478 0.000000 3 C 2.496653 1.486760 0.000000 4 C 2.710053 2.501173 1.496712 0.000000 5 C 2.410888 2.885761 2.506274 1.441273 0.000000 6 C 1.425881 2.490909 2.870639 2.395286 1.372939 7 H 1.090983 2.188725 3.474512 3.799351 3.388032 8 H 3.800005 3.488878 2.220285 1.095645 2.191761 9 H 3.414293 3.958150 3.451512 2.193284 1.082867 10 H 2.179042 3.442393 3.949814 3.402739 2.150660 11 C 3.765180 2.500652 1.337642 2.473982 3.672444 12 C 2.469367 1.340299 2.488553 3.766839 4.204395 13 H 4.231578 2.791239 2.132408 3.480734 4.585180 14 H 4.631405 3.498271 2.135713 2.745325 4.040578 15 H 3.472976 2.137308 2.776936 4.231713 4.905921 16 H 2.741972 2.132906 3.486624 4.632523 4.851269 17 S 2.217478 2.710483 3.029287 2.835601 3.111979 18 O 2.789128 2.911858 2.434124 1.716657 2.418527 19 O 2.914969 3.043695 3.630697 3.923766 4.392618 6 7 8 9 10 6 C 0.000000 7 H 2.169593 0.000000 8 H 3.382590 4.886710 0.000000 9 H 2.159821 4.309773 2.512202 0.000000 10 H 1.089626 2.482661 4.307558 2.523966 0.000000 11 C 4.183069 4.660384 2.699385 4.480122 5.250859 12 C 3.675012 2.673027 4.671044 5.266051 4.493222 13 H 4.886991 4.960172 3.779824 5.451991 5.927971 14 H 4.827422 5.598653 2.520250 4.653798 5.883157 15 H 4.585602 3.751364 4.972655 5.940897 5.465054 16 H 4.049519 2.492229 5.606229 5.902417 4.673907 17 S 2.812868 2.741572 3.592075 3.959950 3.533952 18 O 2.852226 3.691713 2.173000 3.122816 3.743088 19 O 3.943640 3.087861 4.654286 5.321845 4.642906 11 12 13 14 15 11 C 0.000000 12 C 2.979921 0.000000 13 H 1.082510 2.751451 0.000000 14 H 1.080652 4.060352 1.804775 0.000000 15 H 2.751320 1.079180 2.148674 3.780901 0.000000 16 H 4.059752 1.079857 3.779900 5.140129 1.800475 17 S 4.102492 3.621037 4.690207 4.734724 4.374901 18 O 3.381738 4.064817 4.228922 3.721565 4.626420 19 O 4.448459 3.437557 4.742084 5.186135 4.063085 16 17 18 19 16 H 0.000000 17 S 4.010794 0.000000 18 O 4.763567 1.532584 0.000000 19 O 3.640855 1.433436 2.687520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024683 1.1217739 0.9464977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6704130498 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000252 -0.000041 0.000106 Rot= 1.000000 -0.000031 -0.000043 0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107239215720E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013066962 -0.003278717 -0.016021933 2 6 0.000572230 -0.000741830 0.000191039 3 6 0.000099834 -0.001496439 -0.000509818 4 6 -0.024138795 -0.010623786 -0.013141259 5 6 -0.003468830 -0.000081725 0.003602305 6 6 0.000297881 0.004066589 -0.001209337 7 1 -0.000357985 0.000087754 -0.000516224 8 1 -0.000707290 -0.000232658 -0.000264809 9 1 0.001597824 -0.000174278 0.000336385 10 1 0.001271527 -0.000472050 0.000858639 11 6 0.000910117 0.000776055 0.000423873 12 6 0.000544044 -0.000172571 0.000851062 13 1 0.000409307 0.000239660 0.000282496 14 1 -0.000144549 -0.000003140 -0.000128043 15 1 0.000194177 0.000028981 0.000212787 16 1 -0.000083816 -0.000062294 -0.000035640 17 16 0.006464078 0.000460209 0.020966979 18 8 0.026651247 0.012284782 0.004639133 19 8 0.002955962 -0.000604541 -0.000537633 ------------------------------------------------------------------- Cartesian Forces: Max 0.026651247 RMS 0.006928320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790707 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285451 -0.115781 1.396328 2 6 0 0.824864 -0.806721 0.699595 3 6 0 1.466517 -0.006612 -0.376568 4 6 0 0.833646 1.337475 -0.584465 5 6 0 0.423613 2.050660 0.614124 6 6 0 -0.165161 1.301522 1.592493 7 1 0 -0.793719 -0.696800 2.168071 8 1 0 1.190470 1.924011 -1.440348 9 1 0 0.463891 3.132071 0.637336 10 1 0 -0.633672 1.760260 2.462016 11 6 0 2.457631 -0.444544 -1.159763 12 6 0 1.167171 -2.071766 0.978643 13 1 0 2.897711 -1.429010 -1.063787 14 1 0 2.901457 0.142700 -1.950919 15 1 0 1.937988 -2.614052 0.452748 16 1 0 0.690385 -2.657801 1.750234 17 16 0 -1.558161 -0.123156 -0.385058 18 8 0 -0.649513 0.854631 -1.174077 19 8 0 -1.824934 -1.514291 -0.617272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481767 0.000000 3 C 2.494888 1.486614 0.000000 4 C 2.699606 2.499293 1.500106 0.000000 5 C 2.409996 2.886683 2.510277 1.453746 0.000000 6 C 1.435862 2.494415 2.872419 2.395424 1.365675 7 H 1.091561 2.188222 3.472782 3.789861 3.383073 8 H 3.792865 3.488542 2.221517 1.097216 2.196581 9 H 3.418497 3.955788 3.447404 2.202292 1.082409 10 H 2.185516 3.438437 3.948442 3.407759 2.148695 11 C 3.763799 2.500863 1.336969 2.478686 3.675588 12 C 2.471932 1.339918 2.488185 3.765299 4.204777 13 H 4.231933 2.791676 2.131620 3.484760 4.587445 14 H 4.628959 3.498409 2.135399 2.751459 4.044684 15 H 3.474965 2.136919 2.776471 4.232015 4.907027 16 H 2.745791 2.132703 3.486326 4.629641 4.850930 17 S 2.189334 2.706019 3.026934 2.809617 3.106649 18 O 2.771502 2.905947 2.419781 1.667495 2.404110 19 O 2.894896 3.042404 3.628316 3.898935 4.391034 6 7 8 9 10 6 C 0.000000 7 H 2.172479 0.000000 8 H 3.379846 4.881224 0.000000 9 H 2.158457 4.311030 2.510797 0.000000 10 H 1.089042 2.479750 4.310773 2.532976 0.000000 11 C 4.183623 4.659334 2.700829 4.471771 5.247342 12 C 3.678450 2.674016 4.671006 5.262225 4.486408 13 H 4.888028 4.960614 3.781431 5.442496 5.922280 14 H 4.827296 5.596889 2.522148 4.645119 5.881125 15 H 4.588461 3.752387 4.973592 5.935062 5.457582 16 H 4.053774 2.494530 5.605614 5.900208 4.666800 17 S 2.807288 2.726153 3.586015 3.966167 3.536632 18 O 2.843979 3.687504 2.144764 3.115705 3.747210 19 O 3.945467 3.080557 4.646723 5.329300 4.650140 11 12 13 14 15 11 C 0.000000 12 C 2.980926 0.000000 13 H 1.082615 2.753075 0.000000 14 H 1.080631 4.061273 1.804796 0.000000 15 H 2.752633 1.079258 2.150644 3.782270 0.000000 16 H 4.060758 1.079868 3.781657 5.141029 1.800527 17 S 4.102443 3.617209 4.692624 4.734004 4.373733 18 O 3.367849 4.061816 4.220187 3.704014 4.623147 19 O 4.447361 3.436629 4.744473 5.182954 4.063742 16 17 18 19 16 H 0.000000 17 S 4.004979 0.000000 18 O 4.762783 1.550567 0.000000 19 O 3.638617 1.435391 2.702487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038855 1.1261679 0.9485871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131925202 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 -0.000041 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345229938836E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015324775 -0.003495226 -0.018724282 2 6 0.000661339 -0.000880693 0.000025136 3 6 0.000038753 -0.001658609 -0.000607877 4 6 -0.026966347 -0.011734648 -0.014403798 5 6 -0.003515492 -0.000121939 0.003438073 6 6 0.000005557 0.003952667 -0.001029197 7 1 -0.000509202 0.000076649 -0.000694222 8 1 -0.000720498 -0.000269973 -0.000253931 9 1 0.001923097 -0.000244133 0.000376334 10 1 0.001530408 -0.000606752 0.001032181 11 6 0.001131259 0.000973669 0.000568722 12 6 0.000614015 -0.000148912 0.001143260 13 1 0.000510279 0.000302769 0.000341462 14 1 -0.000186830 0.000001425 -0.000157141 15 1 0.000260010 0.000057249 0.000289649 16 1 -0.000117070 -0.000081963 -0.000052919 17 16 0.007302754 0.000609999 0.025558713 18 8 0.029647370 0.013900517 0.003928650 19 8 0.003715373 -0.000632097 -0.000778814 ------------------------------------------------------------------- Cartesian Forces: Max 0.029647370 RMS 0.007879197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919554 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52534 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298940 -0.118779 1.379867 2 6 0 0.825387 -0.807501 0.699511 3 6 0 1.466503 -0.008034 -0.377120 4 6 0 0.810711 1.327487 -0.596697 5 6 0 0.420669 2.050363 0.617028 6 6 0 -0.165161 1.304762 1.591526 7 1 0 -0.799602 -0.696244 2.160315 8 1 0 1.183555 1.921342 -1.442978 9 1 0 0.484201 3.130144 0.641285 10 1 0 -0.617836 1.754013 2.473455 11 6 0 2.458649 -0.443631 -1.159219 12 6 0 1.167703 -2.071860 0.979730 13 1 0 2.903276 -1.425802 -1.060111 14 1 0 2.899439 0.142797 -1.952639 15 1 0 1.940884 -2.613274 0.456103 16 1 0 0.689047 -2.658666 1.749608 17 16 0 -1.555779 -0.122916 -0.376449 18 8 0 -0.630643 0.863532 -1.171998 19 8 0 -1.822367 -1.514652 -0.617845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483689 0.000000 3 C 2.493202 1.486375 0.000000 4 C 2.688832 2.497708 1.503960 0.000000 5 C 2.409344 2.887557 2.513781 1.465541 0.000000 6 C 1.445395 2.497705 2.874252 2.396072 1.359692 7 H 1.092349 2.187903 3.470943 3.780174 3.378556 8 H 3.785280 3.487855 2.222298 1.099031 2.200516 9 H 3.422619 3.952828 3.442416 2.211058 1.081921 10 H 2.192026 3.433820 3.946524 3.412991 2.147705 11 C 3.762550 2.500964 1.336330 2.483745 3.678100 12 C 2.475011 1.339517 2.487911 3.764058 4.205036 13 H 4.232729 2.792165 2.130929 3.489152 4.589102 14 H 4.626407 3.498379 2.135021 2.757690 4.047999 15 H 3.477450 2.136445 2.776071 4.232644 4.907795 16 H 2.750246 2.132629 3.486153 4.627026 4.850744 17 S 2.159700 2.701166 3.024465 2.784323 3.101046 18 O 2.754447 2.900849 2.406134 1.619792 2.390489 19 O 2.874047 3.040739 3.625536 3.874443 4.389243 6 7 8 9 10 6 C 0.000000 7 H 2.174870 0.000000 8 H 3.377487 4.875284 0.000000 9 H 2.157927 4.312407 2.508874 0.000000 10 H 1.088366 2.476863 4.314100 2.542651 0.000000 11 C 4.184238 4.658253 2.701756 4.462301 5.243159 12 C 3.681358 2.675143 4.670699 5.257620 4.478467 13 H 4.889014 4.961321 3.782513 5.431695 5.915703 14 H 4.827322 5.594934 2.523338 4.635305 5.878566 15 H 4.590818 3.753613 4.974213 5.928159 5.448848 16 H 4.057515 2.497171 5.604786 5.897514 4.658716 17 S 2.800894 2.708446 3.580563 3.972367 3.539004 18 O 2.836974 3.683173 2.117477 3.109405 3.752659 19 O 3.946739 3.071484 4.639232 5.336647 4.657381 11 12 13 14 15 11 C 0.000000 12 C 2.982075 0.000000 13 H 1.082670 2.755096 0.000000 14 H 1.080606 4.062315 1.804751 0.000000 15 H 2.754032 1.079409 2.152949 3.783753 0.000000 16 H 4.061914 1.079891 3.783819 5.142048 1.800642 17 S 4.102587 3.613164 4.695538 4.733280 4.372834 18 O 3.354484 4.059619 4.212143 3.686507 4.620784 19 O 4.446040 3.435585 4.747125 5.179215 4.064775 16 17 18 19 16 H 0.000000 17 S 3.998674 0.000000 18 O 4.762693 1.569031 0.000000 19 O 3.636042 1.437453 2.717178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054458 1.1304569 0.9506370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1572537543 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 -0.000037 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831407519485E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016595480 -0.003345007 -0.020210287 2 6 0.000552146 -0.000978456 -0.000267098 3 6 -0.000131619 -0.001689942 -0.000714582 4 6 -0.026760364 -0.011529877 -0.014097295 5 6 -0.003132912 -0.000289598 0.002838645 6 6 -0.000338688 0.003234319 -0.000827466 7 1 -0.000676973 0.000047073 -0.000875842 8 1 -0.000655998 -0.000282937 -0.000219691 9 1 0.002117561 -0.000330706 0.000389275 10 1 0.001696305 -0.000732029 0.001112717 11 6 0.001319088 0.001182178 0.000720381 12 6 0.000640066 -0.000059860 0.001460667 13 1 0.000598767 0.000363916 0.000393098 14 1 -0.000223417 0.000011046 -0.000178303 15 1 0.000332080 0.000097924 0.000381616 16 1 -0.000153025 -0.000096088 -0.000069621 17 16 0.007712520 0.000901624 0.028891041 18 8 0.029254671 0.013924013 0.002327622 19 8 0.004445272 -0.000427593 -0.001054876 ------------------------------------------------------------------- Cartesian Forces: Max 0.029254671 RMS 0.008128756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313362 -0.121578 1.362319 2 6 0 0.825735 -0.808367 0.699128 3 6 0 1.466314 -0.009458 -0.377775 4 6 0 0.788783 1.318025 -0.608280 5 6 0 0.418169 2.049858 0.619330 6 6 0 -0.165460 1.307218 1.590694 7 1 0 -0.807315 -0.696040 2.150620 8 1 0 1.177531 1.918635 -1.445183 9 1 0 0.506179 3.127368 0.645368 10 1 0 -0.600553 1.746477 2.485497 11 6 0 2.459835 -0.442521 -1.158533 12 6 0 1.168248 -2.071843 0.981119 13 1 0 2.909751 -1.421936 -1.055898 14 1 0 2.897064 0.143021 -1.954546 15 1 0 1.944616 -2.612027 0.460514 16 1 0 0.687299 -2.659661 1.748831 17 16 0 -1.553296 -0.122554 -0.366812 18 8 0 -0.612723 0.872115 -1.171156 19 8 0 -1.819288 -1.514818 -0.618615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486285 0.000000 3 C 2.491535 1.486040 0.000000 4 C 2.677769 2.496442 1.508108 0.000000 5 C 2.408798 2.888239 2.516666 1.476469 0.000000 6 C 1.454472 2.500611 2.875968 2.397120 1.354875 7 H 1.093349 2.187760 3.468942 3.770347 3.374406 8 H 3.777208 3.486885 2.222678 1.101028 2.203648 9 H 3.426561 3.949052 3.436329 2.219284 1.081412 10 H 2.198553 3.428212 3.943802 3.418375 2.147653 11 C 3.761426 2.501006 1.335744 2.488918 3.679830 12 C 2.478713 1.339107 2.487743 3.763162 4.204989 13 H 4.234048 2.792795 2.130365 3.493744 4.589959 14 H 4.623683 3.498218 2.134597 2.763677 4.050405 15 H 3.480525 2.135889 2.775763 4.233624 4.907997 16 H 2.755463 2.132682 3.486100 4.624744 4.850544 17 S 2.127753 2.695618 3.021747 2.760237 3.094919 18 O 2.737798 2.896746 2.393536 1.574765 2.378162 19 O 2.851846 3.038365 3.622056 3.850602 4.386985 6 7 8 9 10 6 C 0.000000 7 H 2.176818 0.000000 8 H 3.375501 4.868874 0.000000 9 H 2.158168 4.313872 2.506422 0.000000 10 H 1.087624 2.474021 4.317576 2.552996 0.000000 11 C 4.184735 4.657148 2.702134 4.451397 5.237999 12 C 3.683533 2.676456 4.670219 5.251939 4.468935 13 H 4.889750 4.962384 3.783060 5.419191 5.907838 14 H 4.827332 5.592748 2.523697 4.624090 5.875234 15 H 4.592408 3.755075 4.974635 5.919791 5.438290 16 H 4.060583 2.500223 5.603824 5.894077 4.649225 17 S 2.793235 2.687534 3.575857 3.978434 3.540714 18 O 2.831461 3.678473 2.091723 3.104491 3.759756 19 O 3.947160 3.059926 4.631710 5.343719 4.664425 11 12 13 14 15 11 C 0.000000 12 C 2.983454 0.000000 13 H 1.082687 2.757652 0.000000 14 H 1.080586 4.063564 1.804666 0.000000 15 H 2.755634 1.079618 2.155761 3.785493 0.000000 16 H 4.063294 1.079919 3.786523 5.143257 1.800799 17 S 4.102977 3.608802 4.699151 4.732562 4.372338 18 O 3.342011 4.058452 4.205207 3.669316 4.619693 19 O 4.444347 3.434355 4.750121 5.174661 4.066369 16 17 18 19 16 H 0.000000 17 S 3.991632 0.000000 18 O 4.763383 1.587770 0.000000 19 O 3.632967 1.439637 2.731034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072839 1.1346647 0.9526774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4049509008 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 -0.000031 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130788514049E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016825245 -0.002940416 -0.020458748 2 6 0.000214318 -0.001031044 -0.000651941 3 6 -0.000359240 -0.001609116 -0.000809049 4 6 -0.023472735 -0.010062565 -0.012382902 5 6 -0.002420589 -0.000590588 0.002057615 6 6 -0.000641091 0.002093085 -0.000737770 7 1 -0.000834050 0.000002857 -0.001031320 8 1 -0.000518713 -0.000261745 -0.000170192 9 1 0.002160505 -0.000422359 0.000388092 10 1 0.001750633 -0.000838216 0.001087055 11 6 0.001473502 0.001388624 0.000864883 12 6 0.000626588 0.000101564 0.001788920 13 1 0.000663125 0.000416153 0.000430840 14 1 -0.000245607 0.000026152 -0.000186509 15 1 0.000404248 0.000148063 0.000485734 16 1 -0.000189006 -0.000100241 -0.000082464 17 16 0.007579925 0.001322015 0.030784658 18 8 0.025495432 0.012361945 -0.000027551 19 8 0.005138000 -0.000004167 -0.001349353 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784658 RMS 0.007719178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008702833 Current lowest Hessian eigenvalue = 0.0001211862 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005028844 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329074 -0.124223 1.343217 2 6 0 0.825697 -0.809361 0.698301 3 6 0 1.465888 -0.010909 -0.378579 4 6 0 0.768842 1.309434 -0.618960 5 6 0 0.416222 2.048963 0.621092 6 6 0 -0.166047 1.308693 1.589789 7 1 0 -0.817426 -0.696344 2.138390 8 1 0 1.172741 1.916067 -1.446980 9 1 0 0.530145 3.123467 0.649884 10 1 0 -0.581543 1.737162 2.498088 11 6 0 2.461285 -0.441106 -1.157643 12 6 0 1.168821 -2.071631 0.982972 13 1 0 2.917465 -1.417168 -1.050929 14 1 0 2.894312 0.143479 -1.956649 15 1 0 1.949575 -2.610064 0.466600 16 1 0 0.684954 -2.660749 1.747886 17 16 0 -1.550710 -0.121978 -0.355728 18 8 0 -0.596554 0.880022 -1.172076 19 8 0 -1.815394 -1.514639 -0.619683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489572 0.000000 3 C 2.489841 1.485612 0.000000 4 C 2.666632 2.495536 1.512270 0.000000 5 C 2.408250 2.888537 2.518772 1.486261 0.000000 6 C 1.463087 2.502890 2.877331 2.398456 1.351078 7 H 1.094582 2.187803 3.466768 3.760634 3.370577 8 H 3.768744 3.485775 2.222758 1.103067 2.206106 9 H 3.430228 3.944215 3.428946 2.226580 1.080911 10 H 2.205045 3.421160 3.939916 3.423810 2.148457 11 C 3.760428 2.501058 1.335224 2.493778 3.680573 12 C 2.483115 1.338692 2.487698 3.762680 4.204361 13 H 4.235995 2.793695 2.129951 3.498218 4.589764 14 H 4.620714 3.497976 2.134135 2.768842 4.051734 15 H 3.484265 2.135256 2.775588 4.234977 4.907298 16 H 2.761516 2.132856 3.486168 4.622915 4.850079 17 S 2.092561 2.689011 3.018729 2.738348 3.088038 18 O 2.721535 2.893981 2.382660 1.534484 2.368035 19 O 2.827610 3.034775 3.617478 3.828010 4.383935 6 7 8 9 10 6 C 0.000000 7 H 2.178400 0.000000 8 H 3.373903 4.862132 0.000000 9 H 2.159053 4.315386 2.503514 0.000000 10 H 1.086843 2.471229 4.321235 2.563893 0.000000 11 C 4.184860 4.656063 2.701911 4.438765 5.231445 12 C 3.684655 2.677981 4.669733 5.244797 4.457157 13 H 4.889964 4.963945 3.783037 5.404575 5.898167 14 H 4.827084 5.590317 2.523022 4.611251 5.870781 15 H 4.592827 3.756794 4.975050 5.909464 5.425115 16 H 4.062716 2.503703 5.602888 5.889544 4.637719 17 S 2.783729 2.662372 3.572344 3.984234 3.541179 18 O 2.827897 3.673268 2.068663 3.101941 3.768955 19 O 3.946304 3.045080 4.624188 5.350269 4.670877 11 12 13 14 15 11 C 0.000000 12 C 2.985181 0.000000 13 H 1.082675 2.760947 0.000000 14 H 1.080584 4.065144 1.804572 0.000000 15 H 2.757607 1.079873 2.159331 3.787699 0.000000 16 H 4.065005 1.079945 3.789982 5.144758 1.800979 17 S 4.103780 3.604041 4.703765 4.731980 4.372504 18 O 3.331061 4.058698 4.200010 3.652971 4.620469 19 O 4.442055 3.432824 4.753465 5.168962 4.068778 16 17 18 19 16 H 0.000000 17 S 3.983560 0.000000 18 O 4.765029 1.606499 0.000000 19 O 3.629145 1.441956 2.743193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095573 1.1387663 0.9547241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6547168242 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 -0.000022 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173801384527E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015973468 -0.002428632 -0.019441707 2 6 -0.000335545 -0.001043619 -0.001093197 3 6 -0.000566618 -0.001436020 -0.000871169 4 6 -0.017753862 -0.007635846 -0.009699397 5 6 -0.001476238 -0.000983921 0.001320608 6 6 -0.000833702 0.000734902 -0.000828456 7 1 -0.000943002 -0.000050031 -0.001120692 8 1 -0.000328278 -0.000204747 -0.000114058 9 1 0.002041406 -0.000502774 0.000387485 10 1 0.001676921 -0.000912280 0.000951192 11 6 0.001599163 0.001565905 0.000989890 12 6 0.000577318 0.000335524 0.002111423 13 1 0.000688962 0.000449590 0.000444075 14 1 -0.000242690 0.000047063 -0.000174848 15 1 0.000467037 0.000203397 0.000595247 16 1 -0.000221032 -0.000090354 -0.000087329 17 16 0.006731617 0.001846740 0.031056134 18 8 0.019116788 0.009526869 -0.002779158 19 8 0.005775222 0.000578234 -0.001646043 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056134 RMS 0.006826773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887044 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44001 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346183 -0.126798 1.322387 2 6 0 0.824953 -0.810542 0.696803 3 6 0 1.465190 -0.012386 -0.379585 4 6 0 0.752319 1.302251 -0.628370 5 6 0 0.415081 2.047430 0.622397 6 6 0 -0.166890 1.308848 1.588526 7 1 0 -0.830320 -0.697382 2.123279 8 1 0 1.169724 1.913951 -1.448356 9 1 0 0.556012 3.118162 0.655308 10 1 0 -0.560956 1.725552 2.510801 11 6 0 2.463139 -0.439256 -1.156461 12 6 0 1.169426 -2.071075 0.985528 13 1 0 2.926666 -1.411285 -1.045073 14 1 0 2.891320 0.144355 -1.958823 15 1 0 1.956250 -2.607038 0.475232 16 1 0 0.681774 -2.661813 1.746816 17 16 0 -1.548173 -0.121044 -0.342816 18 8 0 -0.583337 0.886679 -1.175448 19 8 0 -1.810260 -1.513904 -0.621203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493460 0.000000 3 C 2.488146 1.485116 0.000000 4 C 2.656000 2.495046 1.516030 0.000000 5 C 2.407650 2.888172 2.519829 1.494470 0.000000 6 C 1.471073 2.504144 2.877986 2.399920 1.348183 7 H 1.096076 2.188051 3.464522 3.751646 3.367145 8 H 3.760272 3.484743 2.222688 1.104889 2.208013 9 H 3.433470 3.938118 3.420225 2.232465 1.080468 10 H 2.211257 3.412199 3.934466 3.429033 2.149958 11 C 3.759602 2.501219 1.334787 2.497725 3.680012 12 C 2.488123 1.338270 2.487812 3.762708 4.202736 13 H 4.238669 2.795035 2.129720 3.502100 4.588162 14 H 4.617497 3.497720 2.133636 2.772390 4.051684 15 H 3.488619 2.134555 2.775621 4.236735 4.905195 16 H 2.768237 2.133127 3.486371 4.621719 4.848960 17 S 2.053707 2.681034 3.015546 2.720215 3.080305 18 O 2.706022 2.892951 2.374485 1.501990 2.361447 19 O 2.800916 3.029226 3.611304 3.807571 4.379702 6 7 8 9 10 6 C 0.000000 7 H 2.179693 0.000000 8 H 3.372734 4.855493 0.000000 9 H 2.160348 4.316855 2.500433 0.000000 10 H 1.086058 2.468469 4.325005 2.574847 0.000000 11 C 4.184241 4.655126 2.701057 4.424349 5.223060 12 C 3.684186 2.679645 4.669499 5.235791 4.442416 13 H 4.889280 4.966191 3.782417 5.387689 5.886212 14 H 4.826217 5.587725 2.521098 4.596832 5.864803 15 H 4.591439 3.758699 4.975757 5.896695 5.408438 16 H 4.063426 2.507417 5.602216 5.883479 4.623529 17 S 2.771753 2.632318 3.570768 3.989524 3.539440 18 O 2.826873 3.667676 2.050119 3.103112 3.780561 19 O 3.943539 3.026412 4.616782 5.355816 4.675927 11 12 13 14 15 11 C 0.000000 12 C 2.987414 0.000000 13 H 1.082638 2.765240 0.000000 14 H 1.080613 4.067216 1.804496 0.000000 15 H 2.760188 1.080162 2.163992 3.790665 0.000000 16 H 4.067190 1.079970 3.794470 5.146691 1.801170 17 S 4.105350 3.598953 4.709785 4.731914 4.373825 18 O 3.322571 4.060826 4.197352 3.638401 4.623884 19 O 4.438841 3.430824 4.756960 5.161773 4.072310 16 17 18 19 16 H 0.000000 17 S 3.974259 0.000000 18 O 4.767801 1.624712 0.000000 19 O 3.624285 1.444386 2.752331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124299 1.1426377 0.9567744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8994875364 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 -0.000006 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210041742160E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014018787 -0.001964121 -0.017108820 2 6 -0.001000925 -0.001028802 -0.001543816 3 6 -0.000683932 -0.001186416 -0.000898419 4 6 -0.011229312 -0.004896136 -0.006803845 5 6 -0.000420933 -0.001403171 0.000766517 6 6 -0.000873861 -0.000610530 -0.001077583 7 1 -0.000957123 -0.000103595 -0.001096051 8 1 -0.000134905 -0.000127087 -0.000064140 9 1 0.001770324 -0.000551363 0.000394174 10 1 0.001466364 -0.000933185 0.000719807 11 6 0.001700278 0.001676718 0.001086113 12 6 0.000499408 0.000621003 0.002401600 13 1 0.000662603 0.000452548 0.000422333 14 1 -0.000203579 0.000073530 -0.000136293 15 1 0.000505552 0.000256466 0.000696338 16 1 -0.000242203 -0.000063534 -0.000078742 17 16 0.005008208 0.002463841 0.029457693 18 8 0.011845417 0.006108640 -0.005204326 19 8 0.006307405 0.001215194 -0.001932540 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457693 RMS 0.005734750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006614 at pt 33 Maximum DWI gradient std dev = 0.006678504 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364018 -0.129458 1.300652 2 6 0 0.823139 -0.811973 0.694346 3 6 0 1.464227 -0.013831 -0.380864 4 6 0 0.740352 1.296934 -0.636299 5 6 0 0.415133 2.044970 0.623332 6 6 0 -0.167890 1.307275 1.586590 7 1 0 -0.845444 -0.699414 2.105999 8 1 0 1.168741 1.912596 -1.449410 9 1 0 0.582760 3.111311 0.662122 10 1 0 -0.539982 1.711553 2.522541 11 6 0 2.465568 -0.436865 -1.154882 12 6 0 1.170056 -2.069982 0.989067 13 1 0 2.937237 -1.404304 -1.038452 14 1 0 2.888606 0.145934 -1.960645 15 1 0 1.965001 -2.602615 0.487311 16 1 0 0.677596 -2.662568 1.745845 17 16 0 -1.546156 -0.119530 -0.328134 18 8 0 -0.574130 0.891418 -1.181652 19 8 0 -1.803415 -1.512359 -0.623393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497589 0.000000 3 C 2.486633 1.484621 0.000000 4 C 2.646887 2.494986 1.518995 0.000000 5 C 2.407068 2.886803 2.519458 1.500666 0.000000 6 C 1.477981 2.503886 2.877499 2.401301 1.346096 7 H 1.097818 2.188516 3.462526 3.744376 3.364372 8 H 3.752623 3.484022 2.222662 1.106213 2.209459 9 H 3.436087 3.930773 3.410471 2.236671 1.080133 10 H 2.216596 3.401261 3.927284 3.433575 2.151837 11 C 3.759083 2.501585 1.334446 2.500271 3.677748 12 C 2.493211 1.337834 2.488173 3.763321 4.199583 13 H 4.242042 2.796937 2.129694 3.504955 4.584760 14 H 4.614267 3.497530 2.133094 2.773749 4.049857 15 H 3.493187 2.133803 2.776023 4.238956 4.901085 16 H 2.774851 2.133433 3.486758 4.621277 4.846631 17 S 2.012584 2.671797 3.012699 2.707297 3.071970 18 O 2.692242 2.893660 2.369733 1.479769 2.359511 19 O 2.772405 3.020888 3.603039 3.789861 4.373885 6 7 8 9 10 6 C 0.000000 7 H 2.180749 0.000000 8 H 3.371986 4.849791 0.000000 9 H 2.161634 4.318121 2.497771 0.000000 10 H 1.085310 2.465680 4.328574 2.584769 0.000000 11 C 4.182439 4.654576 2.699717 4.408631 5.212722 12 C 3.681439 2.681088 4.669808 5.224711 4.424452 13 H 4.887260 4.969217 3.781308 5.369012 5.871991 14 H 4.824288 5.585278 2.518013 4.581407 5.857076 15 H 4.587470 3.760442 4.977153 5.881335 5.387870 16 H 4.062002 2.510644 5.602054 5.875468 4.606374 17 S 2.757092 2.598513 3.571759 3.993898 3.534345 18 O 2.828627 3.662377 2.037670 3.108990 3.794052 19 O 3.938186 3.004692 4.609375 5.359544 4.678331 11 12 13 14 15 11 C 0.000000 12 C 2.990309 0.000000 13 H 1.082573 2.770721 0.000000 14 H 1.080680 4.069951 1.804451 0.000000 15 H 2.763665 1.080461 2.170057 3.794741 0.000000 16 H 4.069990 1.079994 3.800199 5.149205 1.801364 17 S 4.108302 3.594035 4.717627 4.733146 4.377087 18 O 3.317351 4.064984 4.197683 3.626723 4.630431 19 O 4.434342 3.428192 4.760014 5.152984 4.077166 16 17 18 19 16 H 0.000000 17 S 3.964026 0.000000 18 O 4.771569 1.641750 0.000000 19 O 3.618243 1.446836 2.756980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159861 1.1460327 0.9588221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1293561299 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 0.000017 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239230885943E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 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=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011116951 -0.001668066 -0.013571017 2 6 -0.001566419 -0.001001324 -0.001920237 3 6 -0.000695997 -0.000896634 -0.000920507 4 6 -0.006046074 -0.002695157 -0.004552439 5 6 0.000540823 -0.001778554 0.000411459 6 6 -0.000743500 -0.001671425 -0.001344950 7 1 -0.000839478 -0.000147832 -0.000927060 8 1 -0.000010554 -0.000059198 -0.000039992 9 1 0.001403666 -0.000551469 0.000393206 10 1 0.001144356 -0.000874060 0.000447982 11 6 0.001771419 0.001695825 0.001151013 12 6 0.000416450 0.000893336 0.002613437 13 1 0.000583153 0.000418461 0.000366993 14 1 -0.000124604 0.000103472 -0.000070440 15 1 0.000500281 0.000293538 0.000764670 16 1 -0.000241883 -0.000020682 -0.000050523 17 16 0.002457326 0.003145815 0.025875915 18 8 0.005930272 0.003037533 -0.006418946 19 8 0.006637716 0.001776421 -0.002208565 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875915 RMS 0.004663090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006757931 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04842 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381112 -0.132492 1.279948 2 6 0 0.820086 -0.813720 0.690689 3 6 0 1.463011 -0.015186 -0.382565 4 6 0 0.732372 1.293250 -0.643205 5 6 0 0.416676 2.041267 0.623942 6 6 0 -0.168817 1.303756 1.583835 7 1 0 -0.860821 -0.702654 2.088735 8 1 0 1.169005 1.911966 -1.450628 9 1 0 0.608971 3.102912 0.670393 10 1 0 -0.520494 1.695886 2.532007 11 6 0 2.468775 -0.433847 -1.152778 12 6 0 1.170735 -2.068190 0.993874 13 1 0 2.948720 -1.396482 -1.031344 14 1 0 2.887148 0.148587 -1.961362 15 1 0 1.975772 -2.596729 0.503419 16 1 0 0.672541 -2.662525 1.745544 17 16 0 -1.545465 -0.117128 -0.312346 18 8 0 -0.568789 0.893911 -1.190218 19 8 0 -1.794421 -1.509750 -0.626580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501391 0.000000 3 C 2.485658 1.484211 0.000000 4 C 2.640284 2.495253 1.521109 0.000000 5 C 2.406665 2.884120 2.517315 1.504944 0.000000 6 C 1.483316 2.501868 2.875622 2.402490 1.344663 7 H 1.099701 2.189137 3.461233 3.739705 3.362547 8 H 3.746827 3.483725 2.222861 1.106973 2.210556 9 H 3.437973 3.922370 3.400094 2.239563 1.079918 10 H 2.220370 3.389060 3.918774 3.437115 2.153668 11 C 3.759098 2.502168 1.334191 2.501524 3.673423 12 C 2.497397 1.337374 2.488942 3.764500 4.194412 13 H 4.245882 2.799301 2.129841 3.506780 4.579229 14 H 4.611573 3.497449 2.132507 2.773238 4.045895 15 H 3.497193 2.133026 2.777095 4.241783 4.894519 16 H 2.779933 2.133675 3.487419 4.621456 4.842429 17 S 1.972651 2.662170 3.011021 2.699477 3.063544 18 O 2.681500 2.895305 2.367905 1.466873 2.361937 19 O 2.743926 3.009203 3.592232 3.773827 4.366060 6 7 8 9 10 6 C 0.000000 7 H 2.181622 0.000000 8 H 3.371595 4.845980 0.000000 9 H 2.162473 4.319064 2.496141 0.000000 10 H 1.084653 2.462784 4.331567 2.592493 0.000000 11 C 4.179139 4.654661 2.698324 4.392207 5.200878 12 C 3.675931 2.681534 4.670891 5.211574 4.403904 13 H 4.883593 4.972815 3.780081 5.349287 5.856249 14 H 4.820971 5.583472 2.514432 4.565551 5.847779 15 H 4.580431 3.761251 4.979709 5.863610 5.364052 16 H 4.057760 2.511985 5.602495 5.865172 4.586676 17 S 2.740360 2.564521 3.575088 3.997002 3.525326 18 O 2.832547 3.658666 2.030807 3.119083 3.807946 19 O 3.929929 2.982608 4.600987 5.360511 4.677142 11 12 13 14 15 11 C 0.000000 12 C 2.994010 0.000000 13 H 1.082479 2.777396 0.000000 14 H 1.080774 4.073523 1.804428 0.000000 15 H 2.768411 1.080734 2.177778 3.800330 0.000000 16 H 4.073541 1.080019 3.807225 5.152473 1.801560 17 S 4.113485 3.590346 4.727726 4.736867 4.383264 18 O 3.315289 4.070656 4.200477 3.618518 4.639802 19 O 4.428238 3.424890 4.761728 5.142841 4.083232 16 17 18 19 16 H 0.000000 17 S 3.953922 0.000000 18 O 4.775755 1.657334 0.000000 19 O 3.611338 1.449178 2.756347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201661 1.1486762 0.9609076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3413708849 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000498 -0.000110 0.000225 Rot= 1.000000 -0.000071 0.000042 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262032848823E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007736308 -0.001535448 -0.009328583 2 6 -0.001782582 -0.000967482 -0.002099058 3 6 -0.000656645 -0.000652900 -0.000976556 4 6 -0.003164419 -0.001473611 -0.003237759 5 6 0.001173042 -0.002046023 0.000158076 6 6 -0.000453131 -0.002223722 -0.001412331 7 1 -0.000604864 -0.000173341 -0.000646114 8 1 0.000011611 -0.000024766 -0.000052601 9 1 0.001028991 -0.000509306 0.000351952 10 1 0.000787884 -0.000723920 0.000214656 11 6 0.001801238 0.001631040 0.001186920 12 6 0.000376035 0.001056561 0.002689814 13 1 0.000472979 0.000355871 0.000298163 14 1 -0.000019335 0.000132138 0.000010086 15 1 0.000437579 0.000296921 0.000771076 16 1 -0.000209169 0.000031576 0.000001157 17 16 -0.000483776 0.003771757 0.020684897 18 8 0.002381080 0.000875338 -0.006123329 19 8 0.006639790 0.002179316 -0.002490466 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684897 RMS 0.003644002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35256 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395839 -0.136244 1.262569 2 6 0 0.816026 -0.815887 0.685768 3 6 0 1.461462 -0.016569 -0.384995 4 6 0 0.726474 1.290245 -0.650016 5 6 0 0.419721 2.035958 0.624101 6 6 0 -0.169241 1.298415 1.580507 7 1 0 -0.873727 -0.707254 2.074295 8 1 0 1.168784 1.911492 -1.452920 9 1 0 0.633837 3.092879 0.679338 10 1 0 -0.503724 1.680038 2.538550 11 6 0 2.473085 -0.430072 -1.149942 12 6 0 1.171638 -2.065655 1.000265 13 1 0 2.960881 -1.388008 -1.023738 14 1 0 2.888234 0.152786 -1.960010 15 1 0 1.988008 -2.589814 0.523596 16 1 0 0.667240 -2.660997 1.747026 17 16 0 -1.547084 -0.113457 -0.296391 18 8 0 -0.566391 0.894186 -1.200057 19 8 0 -1.782845 -1.505753 -0.631366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504404 0.000000 3 C 2.485630 1.483925 0.000000 4 C 2.636748 2.495623 1.522565 0.000000 5 C 2.406500 2.879911 2.513238 1.507833 0.000000 6 C 1.486835 2.498316 2.872555 2.403665 1.343711 7 H 1.101512 2.189766 3.460963 3.737983 3.361738 8 H 3.743680 3.483823 2.223407 1.107357 2.211471 9 H 3.439132 3.913016 3.389164 2.241708 1.079805 10 H 2.222307 3.377008 3.909929 3.439808 2.155120 11 C 3.759956 2.502905 1.333983 2.502012 3.666720 12 C 2.499683 1.336895 2.490321 3.766121 4.186898 13 H 4.249904 2.801810 2.130046 3.507888 4.571260 14 H 4.610172 3.497502 2.131908 2.771841 4.039496 15 H 3.499830 2.132289 2.779276 4.245431 4.885427 16 H 2.781944 2.133737 3.488452 4.621864 4.835660 17 S 1.938103 2.653740 3.011410 2.695273 3.055424 18 O 2.674958 2.896855 2.367697 1.459764 2.367196 19 O 2.717781 2.994142 3.578253 3.756945 4.355596 6 7 8 9 10 6 C 0.000000 7 H 2.182392 0.000000 8 H 3.371625 4.844680 0.000000 9 H 2.162670 4.319684 2.495670 0.000000 10 H 1.084141 2.459999 4.333899 2.597467 0.000000 11 C 4.174315 4.655501 2.697391 4.374961 5.188346 12 C 3.667643 2.679984 4.672882 5.196412 4.382166 13 H 4.878179 4.976491 3.779220 5.328597 5.840059 14 H 4.816210 5.582799 2.511313 4.548913 5.837373 15 H 4.570460 3.760084 4.983923 5.843889 5.338577 16 H 4.050231 2.509740 5.603467 5.852193 4.565331 17 S 2.722973 2.534987 3.579653 3.998632 3.513135 18 O 2.837723 3.657930 2.027235 3.131602 3.820821 19 O 3.919115 2.963900 4.589621 5.357772 4.672664 11 12 13 14 15 11 C 0.000000 12 C 2.998715 0.000000 13 H 1.082365 2.785173 0.000000 14 H 1.080871 4.078163 1.804419 0.000000 15 H 2.774980 1.080933 2.187479 3.807960 0.000000 16 H 4.078054 1.080046 3.815550 5.156773 1.801742 17 S 4.121960 3.589407 4.740809 4.744529 4.393358 18 O 3.315809 4.077110 4.204896 3.614088 4.651257 19 O 4.420288 3.421210 4.761382 5.131766 4.090043 16 17 18 19 16 H 0.000000 17 S 3.945724 0.000000 18 O 4.779798 1.671441 0.000000 19 O 3.604754 1.451303 2.750068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248087 1.1502682 0.9630879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5371258943 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 0.000065 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279177846692E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9992 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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004548861 -0.001418601 -0.005246363 2 6 -0.001558941 -0.000923842 -0.001962560 3 6 -0.000613944 -0.000555476 -0.001057358 4 6 -0.001938864 -0.001050591 -0.002501560 5 6 0.001359652 -0.002133825 -0.000092614 6 6 -0.000033190 -0.002207146 -0.001147539 7 1 -0.000332064 -0.000172390 -0.000348111 8 1 -0.000032665 -0.000026553 -0.000086389 9 1 0.000701536 -0.000441856 0.000253978 10 1 0.000489545 -0.000509091 0.000069325 11 6 0.001784735 0.001496966 0.001192672 12 6 0.000426118 0.001045550 0.002584779 13 1 0.000365805 0.000285136 0.000238867 14 1 0.000082990 0.000152095 0.000084318 15 1 0.000323557 0.000256154 0.000694052 16 1 -0.000139190 0.000081513 0.000073424 17 16 -0.003029914 0.004096271 0.014810448 18 8 0.000504174 -0.000392767 -0.004778131 19 8 0.006189522 0.002418452 -0.002781237 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810448 RMS 0.002716597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021451 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65640 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406735 -0.140714 1.250548 2 6 0 0.811679 -0.818565 0.680050 3 6 0 1.459428 -0.018426 -0.388480 4 6 0 0.720996 1.286738 -0.657297 5 6 0 0.423852 2.028899 0.623427 6 6 0 -0.168408 1.291895 1.577390 7 1 0 -0.881831 -0.712970 2.064970 8 1 0 1.166325 1.910100 -1.457190 9 1 0 0.656341 3.081409 0.686932 10 1 0 -0.489553 1.666232 2.542459 11 6 0 2.478893 -0.425478 -1.146128 12 6 0 1.173194 -2.062586 1.008396 13 1 0 2.973952 -1.378928 -1.015258 14 1 0 2.893032 0.158911 -1.955710 15 1 0 2.000354 -2.583062 0.546378 16 1 0 0.663331 -2.657277 1.752002 17 16 0 -1.551731 -0.108324 -0.281519 18 8 0 -0.566659 0.892429 -1.209667 19 8 0 -1.768768 -1.500009 -0.638637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506481 0.000000 3 C 2.486751 1.483765 0.000000 4 C 2.636147 2.495801 1.523481 0.000000 5 C 2.406321 2.874312 2.507571 1.509753 0.000000 6 C 1.488621 2.493959 2.869048 2.405181 1.343128 7 H 1.102940 2.190236 3.461691 3.738800 3.361651 8 H 3.743288 3.484133 2.224244 1.107577 2.212317 9 H 3.439459 3.903073 3.377934 2.243207 1.079751 10 H 2.222824 3.366896 3.902179 3.442076 2.156043 11 C 3.761914 2.503806 1.333803 2.502167 3.657661 12 C 2.499680 1.336447 2.492345 3.767889 4.177315 13 H 4.253950 2.804193 2.130164 3.508521 4.560875 14 H 4.610676 3.497817 2.131403 2.770489 4.030590 15 H 3.500714 2.131728 2.782790 4.249816 4.874575 16 H 2.780213 2.133529 3.489838 4.622045 4.826103 17 S 1.912928 2.648541 3.014399 2.693083 3.047881 18 O 2.673129 2.897990 2.368339 1.455558 2.373376 19 O 2.696634 2.976913 3.560746 3.737008 4.342071 6 7 8 9 10 6 C 0.000000 7 H 2.183160 0.000000 8 H 3.372294 4.845725 0.000000 9 H 2.162288 4.319986 2.495858 0.000000 10 H 1.083799 2.458145 4.335735 2.599766 0.000000 11 C 4.168347 4.657066 2.697132 4.356611 5.176156 12 C 3.657347 2.675993 4.675617 5.179880 4.361440 13 H 4.871298 4.979796 3.778958 5.306918 5.824621 14 H 4.810288 5.583515 2.509323 4.530711 5.826442 15 H 4.558706 3.756376 4.989829 5.823432 5.314177 16 H 4.039583 2.503159 5.604716 5.836689 4.543862 17 S 2.707349 2.514035 3.583862 3.998485 3.500303 18 O 2.843566 3.660586 2.024884 3.143956 3.831863 19 O 3.907257 2.952216 4.573143 5.350484 4.666995 11 12 13 14 15 11 C 0.000000 12 C 3.004487 0.000000 13 H 1.082256 2.793795 0.000000 14 H 1.080947 4.083971 1.804425 0.000000 15 H 2.783656 1.080995 2.199212 3.817818 0.000000 16 H 4.083668 1.080077 3.825032 5.162326 1.801851 17 S 4.134497 3.592803 4.757585 4.757127 4.407613 18 O 3.319082 4.083993 4.211031 3.614428 4.663935 19 O 4.410758 3.418238 4.759191 5.120457 4.096773 16 17 18 19 16 H 0.000000 17 S 3.941937 0.000000 18 O 4.783803 1.683250 0.000000 19 O 3.601324 1.453074 2.737681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296115 1.1504204 0.9652808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7075369491 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 0.000078 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291716781837E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9992 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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002225965 -0.001174005 -0.002300240 2 6 -0.001063363 -0.000865740 -0.001507557 3 6 -0.000558306 -0.000629019 -0.001085168 4 6 -0.001457490 -0.001041418 -0.001958773 5 6 0.001176687 -0.001972970 -0.000343796 6 6 0.000434816 -0.001770222 -0.000666460 7 1 -0.000124064 -0.000140155 -0.000136140 8 1 -0.000082748 -0.000052205 -0.000113183 9 1 0.000441541 -0.000348899 0.000124312 10 1 0.000309795 -0.000296249 0.000016600 11 6 0.001703945 0.001296691 0.001174757 12 6 0.000557415 0.000882442 0.002301392 13 1 0.000288040 0.000226096 0.000200569 14 1 0.000146107 0.000154193 0.000132371 15 1 0.000200650 0.000181339 0.000538881 16 1 -0.000044765 0.000112473 0.000148615 17 16 -0.004315688 0.003851814 0.009586806 18 8 -0.000627346 -0.000912384 -0.003091542 19 8 0.005240741 0.002498217 -0.003021443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586806 RMS 0.001993137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718159 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95974 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413436 -0.145262 1.244069 2 6 0 0.807952 -0.821743 0.674679 3 6 0 1.456854 -0.021372 -0.392921 4 6 0 0.715111 1.281851 -0.664903 5 6 0 0.428258 2.020767 0.621499 6 6 0 -0.165495 1.285358 1.575331 7 1 0 -0.885076 -0.718685 2.060832 8 1 0 1.161016 1.906572 -1.463657 9 1 0 0.674931 3.069656 0.690669 10 1 0 -0.476131 1.656118 2.544992 11 6 0 2.486246 -0.420341 -1.141160 12 6 0 1.175939 -2.059460 1.017877 13 1 0 2.988459 -1.369252 -1.005339 14 1 0 2.901358 0.166654 -1.948420 15 1 0 2.011202 -2.577825 0.568411 16 1 0 0.663139 -2.651397 1.761709 17 16 0 -1.558872 -0.102273 -0.268824 18 8 0 -0.570011 0.889450 -1.217371 19 8 0 -1.753629 -1.492484 -0.649040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507852 0.000000 3 C 2.488587 1.483724 0.000000 4 C 2.637128 2.495638 1.523990 0.000000 5 C 2.405769 2.868251 2.501478 1.510998 0.000000 6 C 1.489256 2.489709 2.865934 2.407100 1.342820 7 H 1.103794 2.190522 3.462916 3.740639 3.361715 8 H 3.744422 3.484370 2.225075 1.107752 2.213109 9 H 3.438966 3.893704 3.367495 2.243978 1.079721 10 H 2.222904 3.359574 3.896375 3.444207 2.156552 11 C 3.764723 2.505008 1.333674 2.502238 3.647094 12 C 2.498285 1.336092 2.494608 3.769412 4.167061 13 H 4.258036 2.806570 2.130175 3.508896 4.549006 14 H 4.612714 3.498561 2.131085 2.769613 4.019757 15 H 3.500391 2.131414 2.786918 4.254175 4.863700 16 H 2.776270 2.133129 3.491339 4.621859 4.815015 17 S 1.898082 2.647582 3.019362 2.691408 3.041161 18 O 2.674664 2.899451 2.370126 1.452837 2.378626 19 O 2.682347 2.960376 3.540759 3.713740 4.326412 6 7 8 9 10 6 C 0.000000 7 H 2.183964 0.000000 8 H 3.373571 4.847730 0.000000 9 H 2.161634 4.320011 2.496029 0.000000 10 H 1.083605 2.457913 4.337308 2.600298 0.000000 11 C 4.161786 4.659139 2.697177 4.337803 5.164792 12 C 3.646644 2.670809 4.678423 5.163904 4.343609 13 H 4.863562 4.982862 3.778971 5.285144 5.810430 14 H 4.803531 5.585250 2.508206 4.511007 5.815212 15 H 4.547096 3.751286 4.996191 5.804705 5.293389 16 H 4.027334 2.494358 5.605885 5.820456 4.523953 17 S 2.695909 2.502251 3.586206 3.996452 3.490247 18 O 2.849484 3.664967 2.022782 3.153377 3.840829 19 O 3.896974 2.948993 4.551081 5.339086 4.663425 11 12 13 14 15 11 C 0.000000 12 C 3.010823 0.000000 13 H 1.082172 2.802680 0.000000 14 H 1.080996 4.090425 1.804438 0.000000 15 H 2.793391 1.080918 2.211870 3.828705 0.000000 16 H 4.089985 1.080111 3.835044 5.168762 1.801845 17 S 4.150315 3.600746 4.777646 4.773574 4.424335 18 O 3.325969 4.091546 4.220118 3.620396 4.676930 19 O 4.400934 3.417960 4.757051 5.109798 4.102939 16 17 18 19 16 H 0.000000 17 S 3.944417 0.000000 18 O 4.788859 1.691479 0.000000 19 O 3.604936 1.454366 2.719846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342046 1.1490214 0.9672272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8378803621 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000610 -0.000035 0.000463 Rot= 1.000000 0.000042 0.000076 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301015044814E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 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=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963459 -0.000835817 -0.000818035 2 6 -0.000603802 -0.000788810 -0.000940767 3 6 -0.000477839 -0.000750809 -0.000990404 4 6 -0.001217988 -0.001098906 -0.001507897 5 6 0.000865455 -0.001597715 -0.000530679 6 6 0.000797295 -0.001226160 -0.000273014 7 1 -0.000025134 -0.000090389 -0.000036349 8 1 -0.000103757 -0.000080669 -0.000119736 9 1 0.000263368 -0.000241046 0.000015506 10 1 0.000239377 -0.000154205 0.000011732 11 6 0.001518810 0.001053161 0.001156175 12 6 0.000683195 0.000667378 0.001928151 13 1 0.000238835 0.000187860 0.000182646 14 1 0.000153001 0.000134846 0.000147921 15 1 0.000124240 0.000105927 0.000362963 16 1 0.000039874 0.000116012 0.000192576 17 16 -0.004171226 0.003035698 0.005989862 18 8 -0.001328447 -0.000829990 -0.001665637 19 8 0.003968203 0.002393632 -0.003105014 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989862 RMS 0.001484268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26330 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417031 -0.149264 1.241183 2 6 0 0.805188 -0.825359 0.670586 3 6 0 1.453767 -0.025590 -0.397730 4 6 0 0.708650 1.275537 -0.672574 5 6 0 0.432459 2.012706 0.618182 6 6 0 -0.160254 1.279636 1.574255 7 1 0 -0.885502 -0.723150 2.059990 8 1 0 1.153698 1.900429 -1.471903 9 1 0 0.689435 3.058944 0.689737 10 1 0 -0.461154 1.649236 2.547296 11 6 0 2.494628 -0.415113 -1.134876 12 6 0 1.180154 -2.056645 1.028090 13 1 0 3.004668 -1.358924 -0.993248 14 1 0 2.911524 0.174993 -1.938986 15 1 0 2.020462 -2.574201 0.587442 16 1 0 0.667717 -2.644356 1.775556 17 16 0 -1.566960 -0.096411 -0.258268 18 8 0 -0.576486 0.886730 -1.222368 19 8 0 -1.739489 -1.483631 -0.662568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508809 0.000000 3 C 2.490225 1.483773 0.000000 4 C 2.638121 2.495428 1.524359 0.000000 5 C 2.404969 2.862915 2.495956 1.511870 0.000000 6 C 1.489505 2.485900 2.863111 2.408994 1.342674 7 H 1.104199 2.190736 3.463980 3.742055 3.361657 8 H 3.745566 3.484485 2.225632 1.107919 2.213876 9 H 3.438161 3.886074 3.358740 2.244282 1.079709 10 H 2.223169 3.353995 3.891676 3.446108 2.156881 11 C 3.767505 2.506433 1.333606 2.502347 3.635940 12 C 2.496901 1.335843 2.496600 3.770678 4.157726 13 H 4.261923 2.809047 2.130191 3.509261 4.536612 14 H 4.614964 3.499602 2.130905 2.769052 4.007750 15 H 3.499867 2.131256 2.790542 4.257813 4.854113 16 H 2.772674 2.132747 3.492704 4.621751 4.804486 17 S 1.890366 2.649759 3.024775 2.689292 3.035492 18 O 2.677273 2.902334 2.373665 1.450868 2.381893 19 O 2.674639 2.947202 3.520357 3.688697 4.310690 6 7 8 9 10 6 C 0.000000 7 H 2.184737 0.000000 8 H 3.375046 4.849307 0.000000 9 H 2.161083 4.319983 2.496074 0.000000 10 H 1.083491 2.458812 4.338757 2.600318 0.000000 11 C 4.154512 4.661260 2.696927 4.319376 5.153308 12 C 3.636724 2.666451 4.680716 5.150198 4.328444 13 H 4.854977 4.985970 3.778701 5.264057 5.796240 14 H 4.795719 5.587117 2.507039 4.490549 5.803023 15 H 4.536671 3.746921 5.001450 5.789164 5.276065 16 H 4.015442 2.486851 5.606893 5.805782 4.506092 17 S 2.688953 2.496298 3.586400 3.993281 3.484434 18 O 2.854597 3.668934 2.020740 3.158673 3.847738 19 O 3.890116 2.952955 4.525198 5.325728 4.663928 11 12 13 14 15 11 C 0.000000 12 C 3.016769 0.000000 13 H 1.082117 2.810956 0.000000 14 H 1.081026 4.096509 1.804438 0.000000 15 H 2.802299 1.080811 2.223543 3.838606 0.000000 16 H 4.096065 1.080139 3.844470 5.175057 1.801792 17 S 4.167315 3.611631 4.799366 4.791168 4.441201 18 O 3.336794 4.100464 4.233216 3.631297 4.690159 19 O 4.392330 3.422132 4.757302 5.100215 4.109635 16 17 18 19 16 H 0.000000 17 S 3.952499 0.000000 18 O 4.796265 1.696200 0.000000 19 O 3.617509 1.455199 2.698993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384288 1.1464718 0.9686943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9253706324 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000662 -0.000002 0.000486 Rot= 1.000000 0.000089 0.000065 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308120952043E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386609 -0.000547542 -0.000257022 2 6 -0.000313913 -0.000693955 -0.000491433 3 6 -0.000392488 -0.000773293 -0.000804858 4 6 -0.001018929 -0.001031676 -0.001165935 5 6 0.000631840 -0.001166137 -0.000610282 6 6 0.000956180 -0.000794400 -0.000117664 7 1 0.000005411 -0.000047554 0.000000735 8 1 -0.000098113 -0.000094488 -0.000111723 9 1 0.000160740 -0.000153335 -0.000043490 10 1 0.000213158 -0.000084596 0.000007441 11 6 0.001230958 0.000809082 0.001134027 12 6 0.000736935 0.000483794 0.001560526 13 1 0.000194220 0.000164359 0.000174764 14 1 0.000126150 0.000102825 0.000139934 15 1 0.000093032 0.000059172 0.000232089 16 1 0.000089882 0.000103007 0.000188002 17 16 -0.003306534 0.001986672 0.003863230 18 8 -0.001608291 -0.000434877 -0.000731530 19 8 0.002686371 0.002112941 -0.002966813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863230 RMS 0.001112567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950642 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56735 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418732 -0.152675 1.240017 2 6 0 0.803254 -0.829315 0.667908 3 6 0 1.450191 -0.030664 -0.402367 4 6 0 0.701826 1.268419 -0.680313 5 6 0 0.436673 2.005397 0.613663 6 6 0 -0.153083 1.274844 1.573393 7 1 0 -0.884679 -0.725953 2.060914 8 1 0 1.145549 1.892163 -1.481488 9 1 0 0.701330 3.049707 0.685225 10 1 0 -0.443978 1.644331 2.549421 11 6 0 2.503334 -0.410100 -1.127163 12 6 0 1.185817 -2.054149 1.038675 13 1 0 3.021999 -1.348061 -0.978410 14 1 0 2.922070 0.182883 -1.928219 15 1 0 2.029296 -2.571308 0.603820 16 1 0 0.676350 -2.637117 1.791868 17 16 0 -1.574839 -0.091625 -0.249198 18 8 0 -0.585468 0.885505 -1.224846 19 8 0 -1.727777 -1.474082 -0.678719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509437 0.000000 3 C 2.491021 1.483867 0.000000 4 C 2.638716 2.495691 1.524769 0.000000 5 C 2.404436 2.858832 2.491000 1.512553 0.000000 6 C 1.489804 2.482332 2.859802 2.410415 1.342611 7 H 1.104367 2.190951 3.464506 3.742838 3.361664 8 H 3.746322 3.484754 2.225887 1.108074 2.214720 9 H 3.437671 3.880400 3.351468 2.244478 1.079697 10 H 2.223601 3.348822 3.886713 3.447515 2.157099 11 C 3.769387 2.507647 1.333570 2.502506 3.624388 12 C 2.496141 1.335680 2.498197 3.772085 4.149912 13 H 4.264856 2.811101 2.130244 3.509705 4.523747 14 H 4.616414 3.500543 2.130787 2.768599 3.994986 15 H 3.499625 2.131156 2.793322 4.260830 4.845903 16 H 2.770596 2.132496 3.493866 4.622287 4.795681 17 S 1.886286 2.653412 3.029519 2.686779 3.031207 18 O 2.679770 2.907176 2.379022 1.449229 2.383075 19 O 2.672315 2.938579 3.501330 3.663916 4.296728 6 7 8 9 10 6 C 0.000000 7 H 2.185428 0.000000 8 H 3.376363 4.850254 0.000000 9 H 2.160788 4.320133 2.496374 0.000000 10 H 1.083407 2.459899 4.340075 2.600393 0.000000 11 C 4.145913 4.662856 2.696209 4.301422 5.140487 12 C 3.627778 2.663838 4.682544 5.138969 4.314782 13 H 4.844840 4.988651 3.777989 5.243429 5.780398 14 H 4.786463 5.588426 2.505441 4.469950 5.789246 15 H 4.527221 3.744290 5.005206 5.776325 5.260614 16 H 4.004888 2.482286 5.607976 5.793553 4.489969 17 S 2.685231 2.493052 3.585313 3.990246 3.482048 18 O 2.858091 3.671858 2.018823 3.160378 3.852393 19 O 3.886935 2.962449 4.498004 5.312774 4.668354 11 12 13 14 15 11 C 0.000000 12 C 3.021523 0.000000 13 H 1.082086 2.817580 0.000000 14 H 1.081046 4.101384 1.804415 0.000000 15 H 2.809240 1.080745 2.232766 3.846275 0.000000 16 H 4.101002 1.080143 3.852036 5.180223 1.801736 17 S 4.183748 3.623719 4.820924 4.807979 4.457158 18 O 3.350946 4.111271 4.250102 3.645715 4.704313 19 O 4.385825 3.431465 4.760890 5.091941 4.118787 16 17 18 19 16 H 0.000000 17 S 3.964005 0.000000 18 O 4.806414 1.698684 0.000000 19 O 3.638170 1.455701 2.677830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423121 1.1432498 0.9695704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9748264592 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000716 0.000020 0.000493 Rot= 1.000000 0.000126 0.000055 -0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313602645281E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 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=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131371 -0.000361194 -0.000075228 2 6 -0.000147492 -0.000582733 -0.000217909 3 6 -0.000303046 -0.000680749 -0.000609460 4 6 -0.000806525 -0.000846224 -0.000901884 5 6 0.000508419 -0.000803607 -0.000584264 6 6 0.000922674 -0.000506753 -0.000113523 7 1 0.000012785 -0.000020449 0.000012992 8 1 -0.000081356 -0.000090910 -0.000095921 9 1 0.000107813 -0.000098418 -0.000060507 10 1 0.000184068 -0.000052433 -0.000004797 11 6 0.000907870 0.000590969 0.001063856 12 6 0.000713017 0.000363922 0.001228352 13 1 0.000142433 0.000144785 0.000162802 14 1 0.000094203 0.000069931 0.000120282 15 1 0.000078361 0.000039718 0.000154763 16 1 0.000105252 0.000086298 0.000153674 17 16 -0.002375012 0.001051928 0.002574581 18 8 -0.001551601 -0.000038154 -0.000201271 19 8 0.001619511 0.001734071 -0.002606539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606539 RMS 0.000827125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012708604 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87173 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419322 -0.155737 1.239500 2 6 0 0.801978 -0.833436 0.666317 3 6 0 1.446253 -0.036049 -0.406652 4 6 0 0.694979 1.261151 -0.688130 5 6 0 0.441381 1.998921 0.608355 6 6 0 -0.144691 1.270755 1.572117 7 1 0 -0.883221 -0.727384 2.062774 8 1 0 1.137271 1.882631 -1.492030 9 1 0 0.712410 3.041644 0.678779 10 1 0 -0.425481 1.640523 2.550915 11 6 0 2.511900 -0.405455 -1.118168 12 6 0 1.192805 -2.051710 1.049516 13 1 0 3.039459 -1.337034 -0.960923 14 1 0 2.932524 0.189727 -1.916612 15 1 0 2.038760 -2.568262 0.618841 16 1 0 0.687849 -2.629956 1.809323 17 16 0 -1.582116 -0.088265 -0.241150 18 8 0 -0.596126 0.886221 -1.225250 19 8 0 -1.719094 -1.464354 -0.696704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509764 0.000000 3 C 2.490886 1.483974 0.000000 4 C 2.639128 2.496652 1.525245 0.000000 5 C 2.404518 2.855808 2.486184 1.513106 0.000000 6 C 1.490280 2.478765 2.855585 2.411193 1.342589 7 H 1.104429 2.191172 3.464457 3.743322 3.361941 8 H 3.746890 3.485385 2.225949 1.108204 2.215718 9 H 3.437800 3.876135 3.344979 2.244749 1.079670 10 H 2.224050 3.343477 3.880913 3.448298 2.157183 11 C 3.770016 2.508264 1.333536 2.502740 3.612334 12 C 2.495949 1.335581 2.499509 3.773896 4.143293 13 H 4.266203 2.812089 2.130277 3.510209 4.510126 14 H 4.616846 3.501087 2.130717 2.768344 3.981763 15 H 3.499666 2.131080 2.795496 4.263604 4.838480 16 H 2.769890 2.132363 3.494864 4.623639 4.788484 17 S 1.883870 2.657570 3.033338 2.684377 3.028621 18 O 2.681777 2.913750 2.385791 1.447765 2.382567 19 O 2.674092 2.934568 3.484768 3.640907 4.285453 6 7 8 9 10 6 C 0.000000 7 H 2.186031 0.000000 8 H 3.377398 4.850897 0.000000 9 H 2.160723 4.320539 2.497245 0.000000 10 H 1.083336 2.460649 4.341223 2.600543 0.000000 11 C 4.135793 4.663569 2.695313 4.283652 5.126051 12 C 3.619500 2.662784 4.684184 5.129374 4.301818 13 H 4.832770 4.990174 3.777120 5.222700 5.762348 14 H 4.775888 5.588964 2.503823 4.449539 5.774063 15 H 4.518212 3.743227 5.007884 5.764880 5.245881 16 H 3.995615 2.480379 5.609310 5.783233 4.475093 17 S 2.683480 2.490982 3.583880 3.988415 3.481687 18 O 2.859531 3.673860 2.017095 3.159658 3.854544 19 O 3.886787 2.975992 4.471429 5.301715 4.675545 11 12 13 14 15 11 C 0.000000 12 C 3.024734 0.000000 13 H 1.082074 2.821835 0.000000 14 H 1.081054 4.104701 1.804376 0.000000 15 H 2.814035 1.080715 2.238967 3.851472 0.000000 16 H 4.104360 1.080119 3.856939 5.183798 1.801670 17 S 4.198897 3.636086 4.841121 4.823528 4.472215 18 O 3.367450 4.123866 4.269685 3.662576 4.719825 19 O 4.381804 3.445784 4.767583 5.085441 4.131675 16 17 18 19 16 H 0.000000 17 S 3.977106 0.000000 18 O 4.818789 1.700074 0.000000 19 O 3.664993 1.455992 2.658124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459767 1.1396160 0.9698287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9920757165 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000764 0.000033 0.000501 Rot= 1.000000 0.000152 0.000050 -0.000071 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317752994753E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027057 -0.000244432 -0.000032968 2 6 -0.000048504 -0.000460967 -0.000078149 3 6 -0.000197584 -0.000535004 -0.000449476 4 6 -0.000589610 -0.000622434 -0.000667696 5 6 0.000433735 -0.000539465 -0.000480106 6 6 0.000757787 -0.000325608 -0.000136315 7 1 0.000013080 -0.000006656 0.000013199 8 1 -0.000063317 -0.000076260 -0.000074582 9 1 0.000079408 -0.000066577 -0.000053935 10 1 0.000143283 -0.000035935 -0.000016100 11 6 0.000612338 0.000408147 0.000911660 12 6 0.000627118 0.000303203 0.000928363 13 1 0.000089560 0.000123405 0.000138332 14 1 0.000067143 0.000042959 0.000095801 15 1 0.000065867 0.000033559 0.000108310 16 1 0.000098041 0.000071690 0.000112271 17 16 -0.001618722 0.000396620 0.001679510 18 8 -0.001284870 0.000199317 0.000070865 19 8 0.000842305 0.001334438 -0.002068982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068982 RMS 0.000597330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017038632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17634 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419354 -0.158701 1.238987 2 6 0 0.801249 -0.837524 0.665376 3 6 0 1.442206 -0.041433 -0.410691 4 6 0 0.688400 1.254068 -0.695902 5 6 0 0.446924 1.992997 0.602769 6 6 0 -0.135774 1.267030 1.570233 7 1 0 -0.881468 -0.728040 2.064886 8 1 0 1.129118 1.872561 -1.503098 9 1 0 0.724021 3.034164 0.671817 10 1 0 -0.406824 1.637179 2.551559 11 6 0 2.520205 -0.401204 -1.108327 12 6 0 1.201114 -2.048901 1.060726 13 1 0 3.056390 -1.326179 -0.941552 14 1 0 2.942946 0.195462 -1.904537 15 1 0 2.049577 -2.564360 0.633713 16 1 0 0.701514 -2.622546 1.827472 17 16 0 -1.588885 -0.086213 -0.233980 18 8 0 -0.607694 0.888681 -1.223978 19 8 0 -1.713533 -1.454730 -0.715643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509869 0.000000 3 C 2.490099 1.484084 0.000000 4 C 2.639475 2.498113 1.525743 0.000000 5 C 2.405205 2.853298 2.481248 1.513563 0.000000 6 C 1.490923 2.475061 2.850642 2.411390 1.342591 7 H 1.104448 2.191381 3.464011 3.743687 3.362507 8 H 3.747375 3.486307 2.225927 1.108301 2.216883 9 H 3.438514 3.872464 3.338700 2.245143 1.079621 10 H 2.224452 3.337856 3.874478 3.448521 2.157145 11 C 3.769576 2.508228 1.333496 2.503104 3.599797 12 C 2.496108 1.335526 2.500624 3.776006 4.137084 13 H 4.265976 2.811878 2.130252 3.510754 4.495683 14 H 4.616518 3.501197 2.130708 2.768469 3.968355 15 H 3.499883 2.131030 2.797292 4.266272 4.831041 16 H 2.770054 2.132304 3.495732 4.625552 4.782045 17 S 1.882203 2.661964 3.036568 2.682490 3.027834 18 O 2.683035 2.921397 2.393458 1.446455 2.380911 19 O 2.678650 2.934670 3.471180 3.620395 4.276985 6 7 8 9 10 6 C 0.000000 7 H 2.186560 0.000000 8 H 3.378163 4.851401 0.000000 9 H 2.160824 4.321159 2.498737 0.000000 10 H 1.083272 2.460975 4.342208 2.600732 0.000000 11 C 4.124551 4.663420 2.694619 4.265788 5.110506 12 C 3.611408 2.662735 4.685749 5.120197 4.288967 13 H 4.819099 4.990307 3.776460 5.201490 5.742575 14 H 4.764536 5.588857 2.502756 4.429386 5.758151 15 H 4.509145 3.743174 5.009938 5.753437 5.231154 16 H 3.986983 2.480192 5.610841 5.773597 4.460715 17 S 2.682906 2.489411 3.582596 3.988328 3.482323 18 O 2.858929 3.674965 2.015550 3.157627 3.854255 19 O 3.888770 2.991948 4.446528 5.293098 4.684229 11 12 13 14 15 11 C 0.000000 12 C 3.026500 0.000000 13 H 1.082076 2.823737 0.000000 14 H 1.081050 4.106572 1.804329 0.000000 15 H 2.816992 1.080707 2.242370 3.854536 0.000000 16 H 4.106205 1.080078 3.859210 5.185854 1.801588 17 S 4.212876 3.648631 4.859707 4.838140 4.486928 18 O 3.385399 4.137759 4.290790 3.681135 4.736624 19 O 4.380486 3.464635 4.777000 5.081280 4.148861 16 17 18 19 16 H 0.000000 17 S 3.991053 0.000000 18 O 4.832607 1.700956 0.000000 19 O 3.696442 1.456151 2.640617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496158 1.1355945 0.9694935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9826602864 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000807 0.000042 0.000514 Rot= 1.000000 0.000170 0.000049 -0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320722953301E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001698 -0.000164051 -0.000038059 2 6 0.000012043 -0.000344985 -0.000015152 3 6 -0.000079891 -0.000383670 -0.000324867 4 6 -0.000384445 -0.000409263 -0.000441860 5 6 0.000347930 -0.000351965 -0.000333238 6 6 0.000527356 -0.000212444 -0.000127283 7 1 0.000009764 -0.000001898 0.000007098 8 1 -0.000046084 -0.000056285 -0.000049274 9 1 0.000058241 -0.000047120 -0.000037657 10 1 0.000097164 -0.000026729 -0.000020972 11 6 0.000357966 0.000261822 0.000682905 12 6 0.000494800 0.000276159 0.000652314 13 1 0.000042225 0.000099858 0.000101189 14 1 0.000043344 0.000023745 0.000068980 15 1 0.000051087 0.000031834 0.000075610 16 1 0.000079221 0.000060161 0.000072140 17 16 -0.001040335 0.000031442 0.000978095 18 8 -0.000902709 0.000261300 0.000172135 19 8 0.000330624 0.000952089 -0.001422105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422105 RMS 0.000399397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024192961 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48112 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419290 -0.161896 1.237967 2 6 0 0.801061 -0.841461 0.664725 3 6 0 1.438337 -0.046747 -0.414691 4 6 0 0.682323 1.247255 -0.703383 5 6 0 0.453378 1.987150 0.597469 6 6 0 -0.126909 1.263158 1.567886 7 1 0 -0.879842 -0.728763 2.066444 8 1 0 1.121257 1.862530 -1.514092 9 1 0 0.736851 3.026597 0.665512 10 1 0 -0.388915 1.633511 2.551521 11 6 0 2.528233 -0.397301 -1.098324 12 6 0 1.211162 -2.045139 1.072809 13 1 0 3.072486 -1.315707 -0.921602 14 1 0 2.953300 0.200394 -1.892502 15 1 0 2.062753 -2.558760 0.649817 16 1 0 0.717496 -2.614182 1.846732 17 16 0 -1.595419 -0.085037 -0.227810 18 8 0 -0.619431 0.892392 -1.221480 19 8 0 -1.711283 -1.445266 -0.734690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509858 0.000000 3 C 2.489039 1.484194 0.000000 4 C 2.639715 2.499711 1.526218 0.000000 5 C 2.406280 2.850693 2.476157 1.513961 0.000000 6 C 1.491681 2.471083 2.845428 2.411177 1.342612 7 H 1.104455 2.191563 3.463399 3.743921 3.363264 8 H 3.747720 3.487311 2.225884 1.108366 2.218171 9 H 3.439600 3.868591 3.332321 2.245642 1.079554 10 H 2.224821 3.331895 3.867884 3.448354 2.157043 11 C 3.768496 2.507737 1.333460 2.503583 3.586969 12 C 2.496449 1.335499 2.501567 3.778146 4.130320 13 H 4.264683 2.810821 2.130178 3.511306 4.480644 14 H 4.615783 3.501001 2.130755 2.768982 3.955005 15 H 3.500202 2.131010 2.798800 4.268780 4.822668 16 H 2.770666 2.132290 3.496479 4.627636 4.775215 17 S 1.880874 2.666817 3.039748 2.681283 3.028633 18 O 2.683367 2.929474 2.401521 1.445308 2.378653 19 O 2.684708 2.938505 3.460977 3.602776 4.271052 6 7 8 9 10 6 C 0.000000 7 H 2.187057 0.000000 8 H 3.378720 4.851745 0.000000 9 H 2.161036 4.321925 2.500698 0.000000 10 H 1.083210 2.461026 4.343072 2.600974 0.000000 11 C 4.112856 4.662681 2.694306 4.247734 5.094636 12 C 3.602828 2.663166 4.687219 5.110124 4.275430 13 H 4.804605 4.989370 3.776179 5.179741 5.722041 14 H 4.753046 5.588342 2.502454 4.409479 5.742261 15 H 4.499392 3.743605 5.011659 5.740598 5.215581 16 H 3.978008 2.480840 5.612407 5.763163 4.445646 17 S 2.683035 2.487978 3.581601 3.989960 3.483352 18 O 2.856678 3.675106 2.014145 3.155166 3.852004 19 O 3.891999 3.008492 4.424055 5.286916 4.693261 11 12 13 14 15 11 C 0.000000 12 C 3.027188 0.000000 13 H 1.082086 2.823876 0.000000 14 H 1.081037 4.107375 1.804276 0.000000 15 H 2.818612 1.080710 2.243680 3.856085 0.000000 16 H 4.106907 1.080033 3.859493 5.186764 1.801497 17 S 4.226087 3.662036 4.877011 4.852166 4.502417 18 O 3.403860 4.152581 4.312294 3.700478 4.754610 19 O 4.382232 3.488207 4.789172 5.080065 4.171340 16 17 18 19 16 H 0.000000 17 S 4.006230 0.000000 18 O 4.847408 1.701559 0.000000 19 O 3.732167 1.456219 2.625595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534501 1.1309950 0.9686079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9492955134 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000854 0.000051 0.000539 Rot= 1.000000 0.000181 0.000050 -0.000081 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322590035549E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000773 -0.000103981 -0.000046790 2 6 0.000053573 -0.000254726 0.000019277 3 6 0.000032002 -0.000242169 -0.000215186 4 6 -0.000201031 -0.000217547 -0.000224746 5 6 0.000219422 -0.000207210 -0.000174880 6 6 0.000279020 -0.000136697 -0.000079922 7 1 0.000004466 -0.000002439 -0.000000475 8 1 -0.000028703 -0.000033867 -0.000022449 9 1 0.000034681 -0.000033174 -0.000019627 10 1 0.000052076 -0.000021091 -0.000019668 11 6 0.000131236 0.000143124 0.000405350 12 6 0.000324055 0.000258066 0.000387568 13 1 0.000002259 0.000074358 0.000055841 14 1 0.000019799 0.000010632 0.000040612 15 1 0.000031683 0.000031166 0.000048243 16 1 0.000054582 0.000050573 0.000033201 17 16 -0.000565987 -0.000105399 0.000409192 18 8 -0.000469819 0.000193794 0.000147568 19 8 0.000027461 0.000596587 -0.000743110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743110 RMS 0.000221324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039956049 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78579 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419642 -0.166252 1.235721 2 6 0 0.801958 -0.845125 0.664388 3 6 0 1.435127 -0.051960 -0.418727 4 6 0 0.677342 1.240963 -0.709690 5 6 0 0.460016 1.980692 0.593675 6 6 0 -0.119254 1.257961 1.565680 7 1 0 -0.879249 -0.731514 2.065840 8 1 0 1.114651 1.853777 -1.523189 9 1 0 0.750040 3.018244 0.661881 10 1 0 -0.373605 1.627697 2.551474 11 6 0 2.535143 -0.394220 -1.090150 12 6 0 1.225054 -2.039090 1.087523 13 1 0 3.086333 -1.306745 -0.904710 14 1 0 2.962087 0.204365 -1.882630 15 1 0 2.081612 -2.549203 0.670311 16 1 0 0.738083 -2.603386 1.869069 17 16 0 -1.601777 -0.083833 -0.223428 18 8 0 -0.629675 0.896527 -1.218765 19 8 0 -1.714253 -1.435745 -0.752680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509833 0.000000 3 C 2.488057 1.484302 0.000000 4 C 2.639745 2.501076 1.526612 0.000000 5 C 2.407362 2.847308 2.471330 1.514328 0.000000 6 C 1.492477 2.466562 2.840750 2.410842 1.342642 7 H 1.104471 2.191673 3.462831 3.743955 3.364069 8 H 3.747821 3.488172 2.225843 1.108405 2.219407 9 H 3.440707 3.863718 3.326140 2.246156 1.079481 10 H 2.225214 3.325341 3.861975 3.448078 2.156967 11 C 3.767280 2.507120 1.333412 2.503996 3.575140 12 C 2.496900 1.335517 2.502320 3.780041 4.121628 13 H 4.263102 2.809543 2.130059 3.511707 4.466536 14 H 4.614928 3.500698 2.130803 2.769546 3.943068 15 H 3.500631 2.131064 2.800031 4.271034 4.812005 16 H 2.771476 2.132327 3.497093 4.629547 4.766311 17 S 1.879721 2.673148 3.043343 2.680656 3.030001 18 O 2.682931 2.937548 2.408961 1.444329 2.376506 19 O 2.690979 2.947581 3.456151 3.589755 4.267571 6 7 8 9 10 6 C 0.000000 7 H 2.187638 0.000000 8 H 3.379147 4.851855 0.000000 9 H 2.161278 4.322773 2.502690 0.000000 10 H 1.083139 2.461177 4.343835 2.601300 0.000000 11 C 4.102311 4.661771 2.694218 4.230970 5.080393 12 C 3.592539 2.663634 4.688542 5.097394 4.259600 13 H 4.791277 4.988076 3.776102 5.159263 5.703274 14 H 4.742949 5.587678 2.502555 4.391537 5.728350 15 H 4.487760 3.744087 5.013252 5.724475 5.197438 16 H 3.966997 2.481609 5.613869 5.749797 4.427594 17 S 2.683130 2.486420 3.580879 3.992204 3.483937 18 O 2.853822 3.674430 2.012877 3.153114 3.849011 19 O 3.895493 3.022784 4.406512 5.283157 4.701005 11 12 13 14 15 11 C 0.000000 12 C 3.027242 0.000000 13 H 1.082082 2.823063 0.000000 14 H 1.081022 4.107576 1.804222 0.000000 15 H 2.819374 1.080728 2.243627 3.856797 0.000000 16 H 4.106923 1.079993 3.858680 5.186994 1.801396 17 S 4.238119 3.678668 4.892651 4.864654 4.521523 18 O 3.420327 4.168553 4.331484 3.717601 4.774174 19 O 4.388169 3.519929 4.804726 5.082805 4.203961 16 17 18 19 16 H 0.000000 17 S 4.025125 0.000000 18 O 4.863627 1.701994 0.000000 19 O 3.775037 1.456168 2.614008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576154 1.1251706 0.9672382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827352816 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000900 0.000048 0.000588 Rot= 1.000000 0.000182 0.000045 -0.000106 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430416547E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 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=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001015 -0.000053524 -0.000031221 2 6 0.000095495 -0.000227419 0.000066986 3 6 0.000091974 -0.000109514 -0.000090741 4 6 -0.000049063 -0.000050830 -0.000033391 5 6 0.000051768 -0.000073306 -0.000034863 6 6 0.000049400 -0.000064966 -0.000012842 7 1 -0.000000414 -0.000004388 -0.000004248 8 1 -0.000009884 -0.000010503 0.000000104 9 1 0.000006615 -0.000019060 -0.000004824 10 1 0.000012106 -0.000014244 -0.000013289 11 6 -0.000051798 0.000032096 0.000111051 12 6 0.000103335 0.000251610 0.000108221 13 1 -0.000023639 0.000040532 0.000010207 14 1 -0.000001662 0.000000296 0.000010962 15 1 -0.000000003 0.000034344 0.000021594 16 1 0.000026052 0.000043750 -0.000007575 17 16 -0.000145762 -0.000099338 0.000005234 18 8 -0.000065873 0.000058658 0.000045579 19 8 -0.000087633 0.000265807 -0.000146942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265807 RMS 0.000080639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103895281 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 6.08689 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001282 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209482 -0.097144 1.488596 2 6 0 0.824382 -0.802026 0.699068 3 6 0 1.468727 0.003406 -0.372133 4 6 0 0.975709 1.399122 -0.506300 5 6 0 0.446297 2.054400 0.590621 6 6 0 -0.170248 1.276733 1.604902 7 1 0 -0.767436 -0.702455 2.203902 8 1 0 1.260259 1.942939 -1.408532 9 1 0 0.364003 3.136076 0.613483 10 1 0 -0.710886 1.784567 2.404365 11 6 0 2.452314 -0.449723 -1.162075 12 6 0 1.163668 -2.070602 0.973709 13 1 0 2.866890 -1.445562 -1.086794 14 1 0 2.910908 0.142063 -1.941316 15 1 0 1.924573 -2.616568 0.436249 16 1 0 0.695158 -2.654828 1.752048 17 16 0 -1.575670 -0.126112 -0.427595 18 8 0 -0.765934 0.806010 -1.205571 19 8 0 -1.837973 -1.513791 -0.615148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479557 0.000000 3 C 2.507750 1.487069 0.000000 4 C 2.760997 2.514133 1.486301 0.000000 5 C 2.421889 2.883379 2.485726 1.383078 0.000000 6 C 1.379350 2.476099 2.866404 2.405280 1.419034 7 H 1.090585 2.192789 3.483479 3.847126 3.417027 8 H 3.836070 3.488094 2.208929 1.091205 2.161382 9 H 3.398297 3.965844 3.464892 2.155252 1.085043 10 H 2.151947 3.457680 3.953756 3.386022 2.168305 11 C 3.773000 2.497625 1.340439 2.455327 3.656047 12 C 2.458696 1.341576 2.491157 3.776869 4.204404 13 H 4.232604 2.788419 2.136611 3.464933 4.574136 14 H 4.643097 3.495214 2.135754 2.717437 4.017717 15 H 3.465419 2.138237 2.779486 4.232554 4.901742 16 H 2.725716 2.135027 3.489522 4.649016 4.856714 17 S 2.353529 2.736143 3.047656 2.973562 3.143207 18 O 2.895490 2.956777 2.516446 1.968268 2.500857 19 O 3.014069 3.053180 3.646260 4.051384 4.404969 6 7 8 9 10 6 C 0.000000 7 H 2.152353 0.000000 8 H 3.401612 4.915215 0.000000 9 H 2.173819 4.306264 2.513046 0.000000 10 H 1.090562 2.495729 4.295192 2.487814 0.000000 11 C 4.185050 4.664811 2.684505 4.513491 5.264730 12 C 3.658195 2.667276 4.668288 5.280030 4.519188 13 H 4.886750 4.958752 3.763870 5.490610 5.951673 14 H 4.832873 5.605913 2.500331 4.688053 5.890684 15 H 4.572945 3.746377 4.963228 5.963196 5.494463 16 H 4.028368 2.480950 5.607857 5.911054 4.702202 17 S 2.841519 2.812506 3.644956 3.935486 3.523995 18 O 2.911216 3.728267 2.332222 3.164636 3.740620 19 O 3.936617 3.122717 4.709297 5.289565 4.611610 11 12 13 14 15 11 C 0.000000 12 C 2.974798 0.000000 13 H 1.081312 2.745417 0.000000 14 H 1.080618 4.055379 1.803523 0.000000 15 H 2.743787 1.079778 2.139831 3.773025 0.000000 16 H 4.054898 1.080108 3.773297 5.135473 1.801181 17 S 4.107170 3.639871 4.681008 4.742642 4.381815 18 O 3.454834 4.092373 4.275640 3.808059 4.652788 19 O 4.453979 3.441562 4.728937 5.201196 4.059348 16 17 18 19 16 H 0.000000 17 S 4.037562 0.000000 18 O 4.781181 1.459374 0.000000 19 O 3.649978 1.424651 2.622850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931236 1.0958658 0.9333725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2219551966 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= -0.010001 0.000687 -0.005709 Rot= 1.000000 -0.000136 -0.000190 -0.000392 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917638507354E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002212942 -0.000031515 0.002514565 2 6 0.000184999 0.000200576 0.000164567 3 6 0.000421186 0.000421328 0.000263106 4 6 0.004096027 0.001289539 0.001784634 5 6 0.000354088 0.000392104 0.000033060 6 6 -0.000120679 0.000054515 0.000396173 7 1 0.000141264 -0.000001053 0.000143509 8 1 0.000368641 0.000109775 0.000152396 9 1 -0.000175146 -0.000069100 -0.000054907 10 1 -0.000107327 0.000003965 -0.000158472 11 6 -0.000222488 -0.000201605 -0.000057239 12 6 -0.000130205 0.000053901 -0.000195210 13 1 -0.000115224 -0.000046375 -0.000090509 14 1 0.000031619 -0.000006479 0.000037932 15 1 -0.000055384 -0.000014932 -0.000063705 16 1 0.000015087 0.000008611 0.000004878 17 16 -0.002273854 -0.001001359 -0.002722222 18 8 -0.004021820 -0.000941996 -0.002279077 19 8 -0.000603726 -0.000219901 0.000126521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096027 RMS 0.001112669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006819 at pt 18 Maximum DWI gradient std dev = 0.039494638 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196213 -0.094904 1.503653 2 6 0 0.825881 -0.800702 0.700059 3 6 0 1.471017 0.005679 -0.370162 4 6 0 0.999276 1.408173 -0.493705 5 6 0 0.449520 2.055847 0.588477 6 6 0 -0.171247 1.274446 1.607538 7 1 0 -0.758448 -0.702842 2.213456 8 1 0 1.282021 1.948804 -1.397980 9 1 0 0.351158 3.136583 0.610108 10 1 0 -0.721264 1.787414 2.397105 11 6 0 2.451257 -0.451179 -1.162705 12 6 0 1.163000 -2.070539 0.972410 13 1 0 2.859174 -1.449925 -1.092978 14 1 0 2.913071 0.141368 -1.939463 15 1 0 1.920735 -2.617830 0.431522 16 1 0 0.696002 -2.654524 1.751938 17 16 0 -1.580306 -0.127645 -0.434191 18 8 0 -0.784660 0.800690 -1.214836 19 8 0 -1.840771 -1.515081 -0.614606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479388 0.000000 3 C 2.510170 1.487221 0.000000 4 C 2.770897 2.516797 1.484854 0.000000 5 C 2.424922 2.883396 2.483070 1.375802 0.000000 6 C 1.373511 2.474675 2.866722 2.408989 1.426333 7 H 1.090650 2.193181 3.485341 3.856773 3.422004 8 H 3.844657 3.488497 2.206323 1.090843 2.156508 9 H 3.397137 3.966820 3.466637 2.150781 1.085418 10 H 2.148734 3.460053 3.954548 3.385390 2.171158 11 C 3.774320 2.496779 1.340788 2.452142 3.654965 12 C 2.456178 1.341757 2.491597 3.778589 4.205178 13 H 4.232489 2.787607 2.137340 3.462235 4.574294 14 H 4.645268 3.494415 2.135564 2.712494 4.015569 15 H 3.463537 2.138404 2.779882 4.232474 4.902282 16 H 2.722012 2.135409 3.490077 4.651924 4.858188 17 S 2.381601 2.743950 3.054906 3.002753 3.151774 18 O 2.922078 2.970710 2.536453 2.017794 2.520030 19 O 3.034550 3.057731 3.652453 4.077487 4.409577 6 7 8 9 10 6 C 0.000000 7 H 2.149793 0.000000 8 H 3.405860 4.923130 0.000000 9 H 2.176081 4.306174 2.511919 0.000000 10 H 1.090446 2.497296 4.294399 2.482681 0.000000 11 C 4.186831 4.665190 2.679997 4.519437 5.267678 12 C 3.656846 2.665099 4.667765 5.282468 4.523716 13 H 4.888602 4.957603 3.759228 5.497881 5.956558 14 H 4.835090 5.607092 2.494064 4.694148 5.892681 15 H 4.572659 3.744394 4.960764 5.967305 5.499987 16 H 4.026136 2.477395 5.608567 5.912665 4.706984 17 S 2.849555 2.831313 3.665167 3.933993 3.524435 18 O 2.926861 3.743592 2.371260 3.174412 3.744831 19 O 3.937854 3.135138 4.729060 5.286062 4.607621 11 12 13 14 15 11 C 0.000000 12 C 2.973323 0.000000 13 H 1.081088 2.743719 0.000000 14 H 1.080619 4.053922 1.803234 0.000000 15 H 2.741785 1.079931 2.137468 3.770871 0.000000 16 H 4.053491 1.080180 3.771461 5.134086 1.801337 17 S 4.109611 3.644048 4.678825 4.746436 4.382666 18 O 3.470022 4.101388 4.284581 3.825311 4.660036 19 O 4.455761 3.442353 4.724677 5.205583 4.057015 16 17 18 19 16 H 0.000000 17 S 4.043000 0.000000 18 O 4.788800 1.450609 0.000000 19 O 3.651586 1.423155 2.615042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900637 1.0894047 0.9297200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8262237922 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= -0.000012 0.000031 -0.000004 Rot= 1.000000 -0.000009 0.000028 0.000006 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) = 0.827786103582E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 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=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003547579 0.000276769 0.003936524 2 6 0.000457031 0.000385241 0.000372827 3 6 0.000790276 0.000663098 0.000567817 4 6 0.006250146 0.002117080 0.003074466 5 6 0.000614676 0.000482292 -0.000071779 6 6 -0.000166787 -0.000109792 0.000587350 7 1 0.000244731 -0.000004322 0.000249821 8 1 0.000584792 0.000175578 0.000251475 9 1 -0.000264051 -0.000050164 -0.000076377 10 1 -0.000193707 0.000033175 -0.000194271 11 6 -0.000337064 -0.000402827 -0.000157356 12 6 -0.000189505 0.000032339 -0.000381202 13 1 -0.000196816 -0.000087435 -0.000151607 14 1 0.000051720 -0.000020713 0.000049468 15 1 -0.000101331 -0.000028869 -0.000113533 16 1 0.000022072 0.000009529 -0.000003386 17 16 -0.003616113 -0.001434540 -0.004566854 18 8 -0.006455763 -0.001535440 -0.003603138 19 8 -0.001041886 -0.000501001 0.000229755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455763 RMS 0.001775724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025497577 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182770 -0.092785 1.518435 2 6 0 0.828012 -0.799117 0.701606 3 6 0 1.474081 0.008131 -0.367647 4 6 0 1.022267 1.416637 -0.481307 5 6 0 0.452367 2.057402 0.587144 6 6 0 -0.172106 1.272920 1.610048 7 1 0 -0.747326 -0.702837 2.224665 8 1 0 1.306849 1.955664 -1.385706 9 1 0 0.339595 3.137124 0.607083 10 1 0 -0.730918 1.790027 2.390546 11 6 0 2.450101 -0.452881 -1.163495 12 6 0 1.162317 -2.070552 0.970847 13 1 0 2.850424 -1.454898 -1.099922 14 1 0 2.915381 0.140285 -1.937711 15 1 0 1.916189 -2.619424 0.425933 16 1 0 0.696850 -2.654330 1.751533 17 16 0 -1.585380 -0.129474 -0.440867 18 8 0 -0.803058 0.796209 -1.224902 19 8 0 -1.843862 -1.516807 -0.613924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479119 0.000000 3 C 2.512498 1.487400 0.000000 4 C 2.780187 2.519243 1.483557 0.000000 5 C 2.427758 2.883386 2.480934 1.370019 0.000000 6 C 1.368816 2.473629 2.867211 2.412664 1.432380 7 H 1.090709 2.193323 3.487149 3.865994 3.426318 8 H 3.853459 3.489266 2.203927 1.090630 2.152353 9 H 3.396431 3.967554 3.468106 2.147257 1.085779 10 H 2.146166 3.462145 3.955351 3.385353 2.173457 11 C 3.775503 2.495927 1.341089 2.449323 3.654749 12 C 2.453705 1.341937 2.491924 3.780059 4.206097 13 H 4.232187 2.786701 2.137990 3.459849 4.575272 14 H 4.647344 3.493649 2.135395 2.708148 4.014557 15 H 3.461660 2.138607 2.780157 4.232253 4.903209 16 H 2.718377 2.135734 3.490517 4.654485 4.859628 17 S 2.409881 2.752840 3.063429 3.031818 3.160957 18 O 2.949740 2.986116 2.557599 2.066320 2.539726 19 O 3.055164 3.063431 3.659895 4.103338 4.414771 6 7 8 9 10 6 C 0.000000 7 H 2.147614 0.000000 8 H 3.409983 4.931738 0.000000 9 H 2.177851 4.306190 2.510506 0.000000 10 H 1.090343 2.498431 4.294183 2.478186 0.000000 11 C 4.188901 4.665366 2.675348 4.525187 5.270742 12 C 3.656237 2.662600 4.667402 5.284798 4.528129 13 H 4.890871 4.956034 3.754494 5.504980 5.961452 14 H 4.837565 5.608177 2.487506 4.700181 5.894994 15 H 4.573122 3.742066 4.958302 5.971291 5.505465 16 H 4.024723 2.473423 5.609492 5.914249 4.711599 17 S 2.858374 2.852392 3.688565 3.933751 3.525832 18 O 2.943178 3.761616 2.412862 3.184605 3.750246 19 O 3.939975 3.150004 4.751914 5.283694 4.604416 11 12 13 14 15 11 C 0.000000 12 C 2.971642 0.000000 13 H 1.080897 2.741682 0.000000 14 H 1.080622 4.052252 1.802975 0.000000 15 H 2.739571 1.080053 2.134748 3.768447 0.000000 16 H 4.051870 1.080244 3.769258 5.132472 1.801450 17 S 4.112407 3.648363 4.676266 4.750807 4.383170 18 O 3.485260 4.111244 4.293138 3.842541 4.667559 19 O 4.457812 3.443144 4.719783 5.210447 4.054017 16 17 18 19 16 H 0.000000 17 S 4.048467 0.000000 18 O 4.797406 1.443478 0.000000 19 O 3.653021 1.421779 2.608948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867273 1.0826466 0.9257797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043418761 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 0.000020 0.000019 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) = 0.707675921944E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004267711 0.000444091 0.004577146 2 6 0.000787735 0.000548867 0.000632729 3 6 0.001189339 0.000827207 0.000880415 4 6 0.007169146 0.002407679 0.003707929 5 6 0.000675021 0.000560917 0.000026682 6 6 -0.000178105 -0.000042814 0.000679645 7 1 0.000344246 0.000005013 0.000337174 8 1 0.000750929 0.000220959 0.000349319 9 1 -0.000276396 -0.000037278 -0.000078502 10 1 -0.000219799 0.000042547 -0.000192824 11 6 -0.000419533 -0.000577578 -0.000255605 12 6 -0.000224289 -0.000003130 -0.000551960 13 1 -0.000261774 -0.000120979 -0.000199593 14 1 0.000063712 -0.000037900 0.000051050 15 1 -0.000141246 -0.000043235 -0.000159170 16 1 0.000024653 0.000006032 -0.000015643 17 16 -0.004606730 -0.001855021 -0.005562778 18 8 -0.007568911 -0.001532635 -0.004559699 19 8 -0.001375711 -0.000812744 0.000333684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568911 RMS 0.002122202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014400591 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169193 -0.090666 1.532821 2 6 0 0.830926 -0.797240 0.703808 3 6 0 1.478022 0.010756 -0.364491 4 6 0 1.044439 1.424467 -0.469054 5 6 0 0.454847 2.059057 0.586577 6 6 0 -0.172843 1.272120 1.612448 7 1 0 -0.734023 -0.702367 2.237472 8 1 0 1.334443 1.963375 -1.371664 9 1 0 0.329554 3.137757 0.604502 10 1 0 -0.739726 1.792393 2.384841 11 6 0 2.448827 -0.454867 -1.164479 12 6 0 1.161613 -2.070670 0.968966 13 1 0 2.840602 -1.460500 -1.107623 14 1 0 2.917700 0.138684 -1.936231 15 1 0 1.910885 -2.621367 0.419375 16 1 0 0.697609 -2.654350 1.750671 17 16 0 -1.590873 -0.131579 -0.447666 18 8 0 -0.821078 0.792575 -1.235703 19 8 0 -1.847281 -1.518997 -0.613074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478766 0.000000 3 C 2.514638 1.487567 0.000000 4 C 2.788554 2.521344 1.482399 0.000000 5 C 2.430250 2.883333 2.479306 1.365533 0.000000 6 C 1.365116 2.472939 2.867871 2.416120 1.437246 7 H 1.090753 2.193214 3.488825 3.874484 3.429917 8 H 3.862130 3.490288 2.201757 1.090519 2.148849 9 H 3.396063 3.968052 3.469303 2.144515 1.086100 10 H 2.144145 3.463959 3.956193 3.385754 2.175286 11 C 3.776520 2.495059 1.341360 2.447002 3.655403 12 C 2.451406 1.342120 2.492099 3.781219 4.207183 13 H 4.231697 2.785677 2.138565 3.457890 4.577054 14 H 4.649284 3.492906 2.135276 2.704617 4.014727 15 H 3.459904 2.138844 2.780267 4.231880 4.904526 16 H 2.715010 2.136013 3.490808 4.656631 4.861096 17 S 2.438273 2.762989 3.073320 3.060491 3.170728 18 O 2.978220 3.003054 2.579944 2.113573 2.559817 19 O 3.075870 3.070489 3.668730 4.128773 4.420569 6 7 8 9 10 6 C 0.000000 7 H 2.145735 0.000000 8 H 3.413894 4.940708 0.000000 9 H 2.179210 4.306313 2.508826 0.000000 10 H 1.090243 2.499115 4.294502 2.474463 0.000000 11 C 4.191296 4.665304 2.670707 4.530735 5.273967 12 C 3.656376 2.659848 4.667113 5.287047 4.532444 13 H 4.893552 4.954025 3.749821 5.511869 5.966353 14 H 4.840378 5.609121 2.480914 4.706194 5.897727 15 H 4.574340 3.739462 4.955802 5.975148 5.510905 16 H 4.024172 2.469166 5.610519 5.915882 4.716103 17 S 2.867970 2.875753 3.714846 3.934927 3.528345 18 O 2.960091 3.782245 2.456731 3.195338 3.756939 19 O 3.942972 3.167308 4.777630 5.282656 4.602116 11 12 13 14 15 11 C 0.000000 12 C 2.969736 0.000000 13 H 1.080748 2.739258 0.000000 14 H 1.080623 4.050341 1.802755 0.000000 15 H 2.737096 1.080152 2.131597 3.765693 0.000000 16 H 4.050011 1.080298 3.766635 5.130604 1.801521 17 S 4.115521 3.652820 4.673280 4.755639 4.383276 18 O 3.500495 4.121869 4.301239 3.859634 4.675244 19 O 4.460153 3.443927 4.714260 5.215717 4.050306 16 17 18 19 16 H 0.000000 17 S 4.053912 0.000000 18 O 4.806884 1.437932 0.000000 19 O 3.654145 1.420575 2.604636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831410 1.0756296 0.9215624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9586144606 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573536296031E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004551329 0.000574521 0.004709533 2 6 0.001109137 0.000672733 0.000885725 3 6 0.001541207 0.000916136 0.001148218 4 6 0.007278779 0.002405020 0.003956374 5 6 0.000654002 0.000593410 0.000161588 6 6 -0.000164373 0.000072808 0.000700694 7 1 0.000418601 0.000018839 0.000395162 8 1 0.000847682 0.000243606 0.000425725 9 1 -0.000251196 -0.000023741 -0.000070066 10 1 -0.000215721 0.000043652 -0.000171667 11 6 -0.000479600 -0.000708768 -0.000339650 12 6 -0.000242087 -0.000041666 -0.000693148 13 1 -0.000305962 -0.000139786 -0.000228885 14 1 0.000064543 -0.000056294 0.000042643 15 1 -0.000170655 -0.000052807 -0.000193547 16 1 0.000021652 -0.000001421 -0.000031839 17 16 -0.005164103 -0.002126634 -0.006061827 18 8 -0.007893496 -0.001332056 -0.005063191 19 8 -0.001599738 -0.001057551 0.000428158 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893496 RMS 0.002257765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009816703 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155562 -0.088446 1.546742 2 6 0 0.834641 -0.795086 0.706669 3 6 0 1.482811 0.013521 -0.360706 4 6 0 1.065683 1.431700 -0.456892 5 6 0 0.457038 2.060784 0.586642 6 6 0 -0.173462 1.271915 1.614749 7 1 0 -0.718869 -0.701421 2.251558 8 1 0 1.364080 1.971680 -1.356073 9 1 0 0.320995 3.138500 0.602366 10 1 0 -0.747723 1.794537 2.379943 11 6 0 2.447421 -0.457106 -1.165661 12 6 0 1.160882 -2.070895 0.966775 13 1 0 2.829879 -1.466573 -1.115897 14 1 0 2.919823 0.136522 -1.935194 15 1 0 1.904927 -2.623571 0.411939 16 1 0 0.698162 -2.654664 1.749234 17 16 0 -1.596684 -0.133905 -0.454637 18 8 0 -0.838753 0.789634 -1.247010 19 8 0 -1.851007 -1.521570 -0.612044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478365 0.000000 3 C 2.516549 1.487702 0.000000 4 C 2.795860 2.523060 1.481378 0.000000 5 C 2.432336 2.883224 2.478097 1.362042 0.000000 6 C 1.362178 2.472524 2.868662 2.419237 1.441128 7 H 1.090788 2.192909 3.490338 3.882078 3.432853 8 H 3.870370 3.491447 2.199827 1.090480 2.145881 9 H 3.395900 3.968351 3.470277 2.142371 1.086383 10 H 2.142546 3.465526 3.957077 3.386403 2.176756 11 C 3.777375 2.494175 1.341609 2.445229 3.656769 12 C 2.449385 1.342303 2.492114 3.782071 4.208404 13 H 4.231044 2.784531 2.139061 3.456394 4.579439 14 H 4.651073 3.492180 2.135216 2.701981 4.015937 15 H 3.458360 2.139098 2.780183 4.231362 4.906128 16 H 2.712070 2.136259 3.490950 4.658373 4.862634 17 S 2.466661 2.774371 3.084453 3.088579 3.180990 18 O 3.007130 3.021333 2.603373 2.159494 2.580151 19 O 3.096568 3.078878 3.678861 4.153668 4.426870 6 7 8 9 10 6 C 0.000000 7 H 2.144073 0.000000 8 H 3.417527 4.949661 0.000000 9 H 2.180263 4.306524 2.506986 0.000000 10 H 1.090152 2.499424 4.295219 2.471473 0.000000 11 C 4.193951 4.665026 2.666250 4.536076 5.277324 12 C 3.657147 2.656988 4.666832 5.289234 4.536670 13 H 4.896509 4.951648 3.745375 5.518480 5.971178 14 H 4.843514 5.609913 2.474575 4.712217 5.900874 15 H 4.576163 3.736732 4.953253 5.978844 5.516274 16 H 4.024406 2.464846 5.611545 5.917628 4.720569 17 S 2.878237 2.901055 3.743287 3.937434 3.531921 18 O 2.977394 3.804944 2.502319 3.206615 3.764692 19 O 3.946684 3.186627 4.805534 5.282862 4.600629 11 12 13 14 15 11 C 0.000000 12 C 2.967622 0.000000 13 H 1.080635 2.736472 0.000000 14 H 1.080620 4.048209 1.802568 0.000000 15 H 2.734354 1.080231 2.128019 3.762600 0.000000 16 H 4.047936 1.080342 3.763610 5.128500 1.801557 17 S 4.118835 3.657391 4.669874 4.760674 4.382998 18 O 3.515668 4.133039 4.308889 3.876474 4.682934 19 O 4.462741 3.444692 4.708246 5.221189 4.045984 16 17 18 19 16 H 0.000000 17 S 4.059260 0.000000 18 O 4.816927 1.433611 0.000000 19 O 3.654832 1.419531 2.601827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793966 1.0684331 0.9171228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4966007977 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 0.000002 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435633615660E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004556883 0.000672392 0.004553295 2 6 0.001381604 0.000752910 0.001099764 3 6 0.001812216 0.000948202 0.001350973 4 6 0.006954216 0.002256912 0.003971519 5 6 0.000606137 0.000595980 0.000285399 6 6 -0.000136109 0.000184161 0.000682932 7 1 0.000463744 0.000033530 0.000423163 8 1 0.000881892 0.000246148 0.000476961 9 1 -0.000211942 -0.000012055 -0.000057685 10 1 -0.000197707 0.000040789 -0.000145018 11 6 -0.000524607 -0.000788454 -0.000403168 12 6 -0.000250744 -0.000074904 -0.000796320 13 1 -0.000329744 -0.000145807 -0.000240993 14 1 0.000055648 -0.000072628 0.000027158 15 1 -0.000188567 -0.000056728 -0.000215009 16 1 0.000013908 -0.000010943 -0.000049679 17 16 -0.005382450 -0.002268212 -0.006251298 18 8 -0.007773422 -0.001090362 -0.005219191 19 8 -0.001730957 -0.001210930 0.000507196 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773422 RMS 0.002265613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004315105 Current lowest Hessian eigenvalue = 0.0000522960 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485244 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141940 -0.086074 1.560172 2 6 0 0.839133 -0.792689 0.710161 3 6 0 1.488380 0.016394 -0.356330 4 6 0 1.086002 1.438398 -0.444784 5 6 0 0.459031 2.062564 0.587219 6 6 0 -0.173963 1.272181 1.616968 7 1 0 -0.702281 -0.700018 2.266555 8 1 0 1.395004 1.980313 -1.339216 9 1 0 0.313780 3.139360 0.600639 10 1 0 -0.754996 1.796491 2.375747 11 6 0 2.445872 -0.459540 -1.167027 12 6 0 1.160116 -2.071218 0.964301 13 1 0 2.818467 -1.472931 -1.124545 14 1 0 2.921546 0.133812 -1.934742 15 1 0 1.898455 -2.625934 0.403776 16 1 0 0.698396 -2.655325 1.747146 17 16 0 -1.602728 -0.136408 -0.461807 18 8 0 -0.856137 0.787229 -1.258639 19 8 0 -1.855012 -1.524434 -0.610833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477947 0.000000 3 C 2.518218 1.487797 0.000000 4 C 2.802089 2.524399 1.480482 0.000000 5 C 2.434019 2.883065 2.477228 1.359304 0.000000 6 C 1.359820 2.472317 2.869545 2.421974 1.444218 7 H 1.090818 2.192466 3.491671 3.888719 3.435210 8 H 3.877964 3.492632 2.198127 1.090488 2.143354 9 H 3.395852 3.968501 3.471080 2.140680 1.086631 10 H 2.141273 3.466883 3.957995 3.387167 2.177955 11 C 3.778077 2.493278 1.341840 2.443982 3.658679 12 C 2.447694 1.342480 2.491977 3.782646 4.209735 13 H 4.230258 2.783278 2.139479 3.455335 4.582227 14 H 4.652711 3.491469 2.135213 2.700211 4.018004 15 H 3.457073 2.139351 2.779896 4.230712 4.907913 16 H 2.709645 2.136482 3.490955 4.659760 4.864279 17 S 2.494962 2.786915 3.096680 3.116019 3.191674 18 O 3.036187 3.040765 2.627757 2.204152 2.600642 19 O 3.117172 3.088510 3.690148 4.177979 4.433586 6 7 8 9 10 6 C 0.000000 7 H 2.142581 0.000000 8 H 3.420837 4.958262 0.000000 9 H 2.181094 4.306794 2.505089 0.000000 10 H 1.090067 2.499451 4.296189 2.469127 0.000000 11 C 4.196787 4.664566 2.662115 4.541205 5.280765 12 C 3.658423 2.654162 4.666505 5.291376 4.540815 13 H 4.899609 4.949001 3.741286 5.524757 5.975851 14 H 4.846926 5.610551 2.468713 4.718253 5.904386 15 H 4.578434 3.734023 4.950656 5.982355 5.521532 16 H 4.025328 2.460672 5.612489 5.919526 4.725056 17 S 2.889082 2.927869 3.773163 3.941123 3.536447 18 O 2.994938 3.829173 2.549035 3.218407 3.773275 19 O 3.950960 3.207462 4.834915 5.284156 4.599809 11 12 13 14 15 11 C 0.000000 12 C 2.965339 0.000000 13 H 1.080552 2.733377 0.000000 14 H 1.080610 4.045892 1.802406 0.000000 15 H 2.731365 1.080297 2.124054 3.759200 0.000000 16 H 4.045683 1.080376 3.760234 5.126205 1.801568 17 S 4.122246 3.662046 4.666099 4.765670 4.382381 18 O 3.530735 4.144570 4.316134 3.892937 4.690531 19 O 4.465529 3.445434 4.701910 5.226664 4.041194 16 17 18 19 16 H 0.000000 17 S 4.064429 0.000000 18 O 4.827266 1.430191 0.000000 19 O 3.654979 1.418617 2.600229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755727 1.0611183 0.9125093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245780532 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000179 0.000020 0.000079 Rot= 1.000000 -0.000046 -0.000006 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300012216672E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004396435 0.000738982 0.004253583 2 6 0.001585731 0.000791258 0.001259511 3 6 0.001993873 0.000939961 0.001484528 4 6 0.006436719 0.002053347 0.003854024 5 6 0.000562868 0.000579769 0.000379382 6 6 -0.000098276 0.000267005 0.000646782 7 1 0.000482019 0.000046590 0.000426498 8 1 0.000868706 0.000234526 0.000503757 9 1 -0.000171571 -0.000003060 -0.000045264 10 1 -0.000175382 0.000036356 -0.000120002 11 6 -0.000557489 -0.000816788 -0.000443979 12 6 -0.000254589 -0.000097938 -0.000858145 13 1 -0.000336276 -0.000141819 -0.000239569 14 1 0.000040122 -0.000084544 0.000008377 15 1 -0.000196022 -0.000055648 -0.000224188 16 1 0.000003141 -0.000020447 -0.000066705 17 16 -0.005365083 -0.002311352 -0.006242675 18 8 -0.007425837 -0.000876082 -0.005142652 19 8 -0.001789089 -0.001280116 0.000566736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425837 RMS 0.002200519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972002 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128381 -0.083537 1.573120 2 6 0 0.844339 -0.790096 0.714230 3 6 0 1.494639 0.019345 -0.351425 4 6 0 1.105475 1.444632 -0.432708 5 6 0 0.460924 2.064384 0.588212 6 6 0 -0.174328 1.272809 1.619121 7 1 0 -0.684677 -0.698195 2.282114 8 1 0 1.426558 1.989052 -1.321390 9 1 0 0.307731 3.140325 0.599270 10 1 0 -0.761649 1.798282 2.372117 11 6 0 2.444173 -0.462095 -1.168559 12 6 0 1.159309 -2.071623 0.961592 13 1 0 2.806587 -1.479386 -1.133381 14 1 0 2.922705 0.130632 -1.934956 15 1 0 1.891615 -2.628356 0.395074 16 1 0 0.698219 -2.656345 1.744384 17 16 0 -1.608943 -0.139054 -0.469182 18 8 0 -0.873290 0.785221 -1.270461 19 8 0 -1.859266 -1.527509 -0.609449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477532 0.000000 3 C 2.519653 1.487853 0.000000 4 C 2.807320 2.525404 1.479695 0.000000 5 C 2.435341 2.882870 2.476624 1.357136 0.000000 6 C 1.357903 2.472263 2.870482 2.424339 1.446688 7 H 1.090845 2.191939 3.492823 3.894434 3.437084 8 H 3.884797 3.493765 2.196636 1.090524 2.141193 9 H 3.395860 3.968548 3.471755 2.139334 1.086849 10 H 2.140250 3.468067 3.958931 3.387959 2.178948 11 C 3.778642 2.492377 1.342053 2.443194 3.660958 12 C 2.446343 1.342649 2.491708 3.782991 4.211140 13 H 4.229371 2.781943 2.139827 3.454650 4.585229 14 H 4.654201 3.490778 2.135258 2.699198 4.020714 15 H 3.456049 2.139591 2.779420 4.229950 4.909785 16 H 2.707755 2.136692 3.490848 4.660858 4.866037 17 S 2.523122 2.800519 3.109851 3.142842 3.202744 18 O 3.065222 3.061188 2.652976 2.247702 2.621269 19 O 3.137614 3.099255 3.702433 4.201732 4.440649 6 7 8 9 10 6 C 0.000000 7 H 2.141232 0.000000 8 H 3.423805 4.966272 0.000000 9 H 2.181764 4.307096 2.503226 0.000000 10 H 1.089988 2.499284 4.297283 2.467315 0.000000 11 C 4.199713 4.663967 2.658387 4.546101 5.284220 12 C 3.660075 2.651484 4.666102 5.293473 4.544868 13 H 4.902723 4.946190 3.737632 5.530650 5.980296 14 H 4.850530 5.611046 2.463462 4.724261 5.908164 15 H 4.580993 3.731451 4.948029 5.985655 5.526630 16 H 4.026820 2.456808 5.613302 5.921583 4.729584 17 S 2.900428 2.955764 3.803862 3.945828 3.541773 18 O 3.012635 3.854464 2.596364 3.230669 3.782477 19 O 3.955669 3.229328 4.865152 5.286356 4.599499 11 12 13 14 15 11 C 0.000000 12 C 2.962937 0.000000 13 H 1.080492 2.730052 0.000000 14 H 1.080594 4.043449 1.802266 0.000000 15 H 2.728178 1.080355 2.119784 3.755556 0.000000 16 H 4.043305 1.080401 3.756591 5.123780 1.801559 17 S 4.125679 3.666763 4.662033 4.770435 4.381492 18 O 3.545666 4.156330 4.323047 3.908915 4.698002 19 O 4.468477 3.446160 4.695423 5.231982 4.036092 16 17 18 19 16 H 0.000000 17 S 4.069352 0.000000 18 O 4.837697 1.427416 0.000000 19 O 3.654521 1.417796 2.599578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717334 1.0537262 0.9077608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472497639 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 -0.000013 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170041949946E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 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=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004143586 0.000774932 0.003895825 2 6 0.001717326 0.000794060 0.001362031 3 6 0.002092847 0.000905078 0.001554987 4 6 0.005862377 0.001840650 0.003664401 5 6 0.000537211 0.000551819 0.000443460 6 6 -0.000052747 0.000317126 0.000603098 7 1 0.000479097 0.000056772 0.000412454 8 1 0.000824795 0.000214945 0.000509876 9 1 -0.000135302 0.000003117 -0.000034342 10 1 -0.000153020 0.000031421 -0.000099273 11 6 -0.000578367 -0.000799588 -0.000462883 12 6 -0.000255222 -0.000108841 -0.000879832 13 1 -0.000329837 -0.000130985 -0.000229019 14 1 0.000021597 -0.000090869 -0.000010109 15 1 -0.000195090 -0.000051052 -0.000223064 16 1 -0.000008689 -0.000028244 -0.000080728 17 16 -0.005201344 -0.002287179 -0.006100924 18 8 -0.006976503 -0.000707542 -0.004931180 19 8 -0.001792714 -0.001285619 0.000605223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976503 RMS 0.002096090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114929 -0.080849 1.585607 2 6 0 0.850175 -0.787354 0.718807 3 6 0 1.501489 0.022350 -0.346059 4 6 0 1.124214 1.450477 -0.420655 5 6 0 0.462819 2.066228 0.589550 6 6 0 -0.174530 1.273701 1.621222 7 1 0 -0.666429 -0.696001 2.297948 8 1 0 1.458239 1.997735 -1.302863 9 1 0 0.302692 3.141375 0.598215 10 1 0 -0.767771 1.799930 2.368925 11 6 0 2.442331 -0.464686 -1.170225 12 6 0 1.158458 -2.072085 0.958711 13 1 0 2.794438 -1.485769 -1.142265 14 1 0 2.923203 0.127106 -1.935849 15 1 0 1.884544 -2.630754 0.386029 16 1 0 0.697578 -2.657692 1.740989 17 16 0 -1.615287 -0.141819 -0.476753 18 8 0 -0.890280 0.783497 -1.282406 19 8 0 -1.863736 -1.530729 -0.607908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477131 0.000000 3 C 2.520871 1.487875 0.000000 4 C 2.811675 2.526135 1.479003 0.000000 5 C 2.436363 2.882652 2.476215 1.355399 0.000000 6 C 1.356328 2.472310 2.871431 2.426365 1.448676 7 H 1.090869 2.191373 3.493804 3.899304 3.438566 8 H 3.890839 3.494798 2.195334 1.090576 2.139341 9 H 3.395891 3.968524 3.472331 2.138253 1.087040 10 H 2.139420 3.469103 3.959857 3.388728 2.179780 11 C 3.779089 2.491489 1.342250 2.442772 3.663441 12 C 2.445308 1.342805 2.491335 3.783155 4.212580 13 H 4.228416 2.780564 2.140113 3.454260 4.588281 14 H 4.655550 3.490113 2.135340 2.698794 4.023845 15 H 3.455271 2.139810 2.778785 4.229100 4.911656 16 H 2.706369 2.136892 3.490654 4.661735 4.867889 17 S 2.551101 2.815063 3.123832 3.169135 3.214187 18 O 3.094149 3.082469 2.678928 2.290342 2.642063 19 O 3.157845 3.110963 3.715556 4.224985 4.448018 6 7 8 9 10 6 C 0.000000 7 H 2.140011 0.000000 8 H 3.426432 4.973557 0.000000 9 H 2.182313 4.307405 2.501459 0.000000 10 H 1.089913 2.498996 4.298403 2.465923 0.000000 11 C 4.202633 4.663273 2.655098 4.550726 5.287610 12 C 3.661975 2.649032 4.665621 5.295512 4.548798 13 H 4.905742 4.943318 3.734437 5.536111 5.984447 14 H 4.854213 5.611417 2.458870 4.730155 5.912081 15 H 4.583695 3.729097 4.945402 5.988718 5.531511 16 H 4.028742 2.453354 5.613968 5.923769 4.734126 17 S 2.912211 2.984362 3.834932 3.951399 3.547753 18 O 3.030455 3.880459 2.643924 3.243379 3.792145 19 O 3.960715 3.251817 4.895767 5.289300 4.599561 11 12 13 14 15 11 C 0.000000 12 C 2.960478 0.000000 13 H 1.080450 2.726591 0.000000 14 H 1.080573 4.040946 1.802144 0.000000 15 H 2.724867 1.080406 2.115320 3.751763 0.000000 16 H 4.040867 1.080419 3.752783 5.121294 1.801536 17 S 4.129093 3.671532 4.657766 4.774848 4.380412 18 O 3.560455 4.168247 4.329706 3.924346 4.705363 19 O 4.471561 3.446885 4.688938 5.237044 4.030827 16 17 18 19 16 H 0.000000 17 S 4.073984 0.000000 18 O 4.848092 1.425104 0.000000 19 O 3.653449 1.417040 2.599655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679283 1.0462788 0.9029059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0677520762 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 -0.000019 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474704371413E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 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=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003844350 0.000783350 0.003525853 2 6 0.001781821 0.000769370 0.001411482 3 6 0.002122365 0.000853714 0.001572620 4 6 0.005298596 0.001639429 0.003438406 5 6 0.000532143 0.000516440 0.000484043 6 6 -0.000000587 0.000338662 0.000557764 7 1 0.000461209 0.000063754 0.000387635 8 1 0.000764062 0.000192115 0.000500360 9 1 -0.000104136 0.000006902 -0.000025009 10 1 -0.000131987 0.000026487 -0.000082940 11 6 -0.000586145 -0.000746051 -0.000462330 12 6 -0.000252501 -0.000107877 -0.000865609 13 1 -0.000314602 -0.000116058 -0.000213265 14 1 0.000003255 -0.000091531 -0.000025669 15 1 -0.000188094 -0.000044483 -0.000214034 16 1 -0.000019853 -0.000033302 -0.000090443 17 16 -0.004956863 -0.002218866 -0.005867847 18 8 -0.006495832 -0.000583361 -0.004654140 19 8 -0.001757201 -0.001248694 0.000623122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495832 RMS 0.001972247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101623 -0.078036 1.597658 2 6 0 0.856546 -0.784512 0.723814 3 6 0 1.508835 0.025384 -0.340304 4 6 0 1.142338 1.455998 -0.408621 5 6 0 0.464816 2.068084 0.591185 6 6 0 -0.174532 1.274778 1.623287 7 1 0 -0.647844 -0.693489 2.313828 8 1 0 1.489701 2.006256 -1.283856 9 1 0 0.298557 3.142486 0.597451 10 1 0 -0.773410 1.801449 2.366066 11 6 0 2.440364 -0.467227 -1.171991 12 6 0 1.157566 -2.072576 0.955733 13 1 0 2.782184 -1.491939 -1.151101 14 1 0 2.923017 0.123391 -1.937367 15 1 0 1.877360 -2.633067 0.376833 16 1 0 0.696458 -2.659302 1.737053 17 16 0 -1.621739 -0.144683 -0.484499 18 8 0 -0.907178 0.781962 -1.294451 19 8 0 -1.868394 -1.534046 -0.606232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476753 0.000000 3 C 2.521898 1.487870 0.000000 4 C 2.815289 2.526651 1.478392 0.000000 5 C 2.437144 2.882420 2.475939 1.353993 0.000000 6 C 1.355019 2.472417 2.872350 2.428093 1.450287 7 H 1.090889 2.190803 3.494632 3.903430 3.439737 8 H 3.896115 3.495713 2.194200 1.090634 2.137754 9 H 3.395927 3.968454 3.472820 2.137379 1.087207 10 H 2.138740 3.470005 3.960743 3.389441 2.180481 11 C 3.779435 2.490628 1.342430 2.442622 3.665977 12 C 2.444549 1.342948 2.490891 3.783190 4.214008 13 H 4.227428 2.779181 2.140346 3.454085 4.591244 14 H 4.656762 3.489481 2.135446 2.698838 4.027178 15 H 3.454704 2.140004 2.778031 4.228197 4.913456 16 H 2.705420 2.137082 3.490402 4.662448 4.869790 17 S 2.578870 2.830424 3.138504 3.195005 3.226011 18 O 3.122950 3.104506 2.705537 2.332282 2.663100 19 O 3.177826 3.123479 3.729371 4.247813 4.455673 6 7 8 9 10 6 C 0.000000 7 H 2.138912 0.000000 8 H 3.428733 4.980065 0.000000 9 H 2.182770 4.307705 2.499831 0.000000 10 H 1.089843 2.498641 4.299482 2.464852 0.000000 11 C 4.205454 4.662527 2.652243 4.555029 5.290849 12 C 3.663999 2.646849 4.665077 5.297465 4.552557 13 H 4.908576 4.940481 3.731690 5.541095 5.988248 14 H 4.857855 5.611684 2.454924 4.735823 5.915994 15 H 4.586410 3.727006 4.942822 5.991519 5.536114 16 H 4.030949 2.450355 5.614495 5.926024 4.738614 17 S 2.924386 3.013352 3.866079 3.957730 3.554267 18 O 3.048415 3.906902 2.691475 3.256557 3.802188 19 O 3.966033 3.274603 4.926430 5.292871 4.599899 11 12 13 14 15 11 C 0.000000 12 C 2.958028 0.000000 13 H 1.080422 2.723100 0.000000 14 H 1.080548 4.038455 1.802038 0.000000 15 H 2.721524 1.080453 2.110797 3.747931 0.000000 16 H 4.038433 1.080430 3.748923 5.118819 1.801504 17 S 4.132477 3.676354 4.653385 4.778860 4.379229 18 O 3.575124 4.180298 4.336193 3.939220 4.712672 19 O 4.474772 3.447634 4.682577 5.241816 4.025535 16 17 18 19 16 H 0.000000 17 S 4.078313 0.000000 18 O 4.858391 1.423127 0.000000 19 O 3.651800 1.416329 2.600284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641952 1.0387823 0.8979636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5879394246 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 -0.000024 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669169589230E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 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=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526754 0.000769122 0.003166088 2 6 0.001789393 0.000725322 0.001415399 3 6 0.002097056 0.000792919 0.001548329 4 6 0.004773829 0.001456793 0.003197056 5 6 0.000545775 0.000476852 0.000508769 6 6 0.000056920 0.000338627 0.000514488 7 1 0.000433690 0.000067714 0.000356963 8 1 0.000696321 0.000168977 0.000480133 9 1 -0.000077339 0.000008956 -0.000016764 10 1 -0.000112374 0.000021826 -0.000070068 11 6 -0.000579731 -0.000666650 -0.000445493 12 6 -0.000245410 -0.000096816 -0.000821513 13 1 -0.000293996 -0.000099117 -0.000195198 14 1 -0.000012617 -0.000087278 -0.000036861 15 1 -0.000177061 -0.000037141 -0.000199417 16 1 -0.000029125 -0.000035295 -0.000095350 17 16 -0.004675541 -0.002122180 -0.005573594 18 8 -0.006022115 -0.000496510 -0.004355343 19 8 -0.001694429 -0.001186121 0.000622377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022115 RMS 0.001840687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74547 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088498 -0.075131 1.609296 2 6 0 0.863353 -0.781613 0.729167 3 6 0 1.516581 0.028428 -0.334232 4 6 0 1.159957 1.461249 -0.396609 5 6 0 0.467014 2.069939 0.593096 6 6 0 -0.174289 1.275975 1.625331 7 1 0 -0.629174 -0.690710 2.329577 8 1 0 1.520726 2.014555 -1.264541 9 1 0 0.295279 3.143640 0.596986 10 1 0 -0.778576 1.802847 2.363475 11 6 0 2.438305 -0.469637 -1.173819 12 6 0 1.156646 -2.073066 0.952738 13 1 0 2.769961 -1.497783 -1.159831 14 1 0 2.922187 0.119651 -1.939406 15 1 0 1.870166 -2.635253 0.367668 16 1 0 0.694883 -2.661087 1.732705 17 16 0 -1.628294 -0.147631 -0.492392 18 8 0 -0.924061 0.780539 -1.306606 19 8 0 -1.873212 -1.537427 -0.604447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476403 0.000000 3 C 2.522757 1.487848 0.000000 4 C 2.818290 2.527009 1.477852 0.000000 5 C 2.437741 2.882178 2.475741 1.352845 0.000000 6 C 1.353922 2.472546 2.873204 2.429564 1.451605 7 H 1.090905 2.190254 3.495326 3.906918 3.440665 8 H 3.900683 3.496508 2.193216 1.090692 2.136397 9 H 3.395960 3.968349 3.473225 2.136666 1.087356 10 H 2.138176 3.470783 3.961557 3.390084 2.181073 11 C 3.779696 2.489811 1.342591 2.442652 3.668436 12 C 2.444012 1.343076 2.490406 3.783137 4.215379 13 H 4.226439 2.777835 2.140536 3.454053 4.594013 14 H 4.657838 3.488891 2.135565 2.699178 4.030517 15 H 3.454306 2.140172 2.777208 4.227274 4.915128 16 H 2.704826 2.137262 3.490115 4.663038 4.871677 17 S 2.606400 2.846480 3.153768 3.220561 3.238243 18 O 3.151638 3.127226 2.732749 2.373730 2.684495 19 O 3.197526 3.136649 3.743743 4.270289 4.463614 6 7 8 9 10 6 C 0.000000 7 H 2.137927 0.000000 8 H 3.430734 4.985801 0.000000 9 H 2.183153 4.307984 2.498367 0.000000 10 H 1.089777 2.498258 4.300479 2.464016 0.000000 11 C 4.208093 4.661769 2.649791 4.558956 5.293861 12 C 3.666039 2.644948 4.664496 5.299296 4.556091 13 H 4.911157 4.937758 3.729352 5.545562 5.991658 14 H 4.861338 5.611869 2.451570 4.741144 5.919763 15 H 4.589033 3.725190 4.940337 5.994036 5.540381 16 H 4.033292 2.447810 5.614902 5.928271 4.742959 17 S 2.936927 3.042480 3.897126 3.964763 3.561230 18 O 3.066574 3.933619 2.738896 3.270276 3.812582 19 O 3.971584 3.297432 4.956925 5.296997 4.600459 11 12 13 14 15 11 C 0.000000 12 C 2.955652 0.000000 13 H 1.080405 2.719685 0.000000 14 H 1.080521 4.036043 1.801944 0.000000 15 H 2.718246 1.080496 2.106353 3.744174 0.000000 16 H 4.036069 1.080436 3.745129 5.116424 1.801467 17 S 4.135851 3.681249 4.648982 4.782486 4.378035 18 O 3.589719 4.192498 4.342590 3.953585 4.720015 19 O 4.478118 3.448445 4.676438 5.246320 4.020337 16 17 18 19 16 H 0.000000 17 S 4.082361 0.000000 18 O 4.868591 1.421403 0.000000 19 O 3.649658 1.415653 2.601322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605625 1.0312321 0.8929451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1087091367 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 -0.000028 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172901604088E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003207497 0.000737679 0.002826293 2 6 0.001751723 0.000669139 0.001382513 3 6 0.002030563 0.000727475 0.001492196 4 6 0.004296584 0.001293546 0.002952689 5 6 0.000574291 0.000435846 0.000524339 6 6 0.000118148 0.000324313 0.000475886 7 1 0.000400543 0.000069061 0.000323708 8 1 0.000627694 0.000147084 0.000453235 9 1 -0.000053833 0.000009958 -0.000009026 10 1 -0.000093943 0.000017639 -0.000059494 11 6 -0.000558800 -0.000571658 -0.000415743 12 6 -0.000232725 -0.000078150 -0.000754428 13 1 -0.000270501 -0.000081636 -0.000176620 14 1 -0.000024715 -0.000079295 -0.000043319 15 1 -0.000163503 -0.000029876 -0.000181205 16 1 -0.000035817 -0.000034464 -0.000095635 17 16 -0.004384943 -0.002007717 -0.005241300 18 8 -0.005574854 -0.000439219 -0.004059893 19 8 -0.001613410 -0.001109727 0.000605804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574854 RMS 0.001708316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05059 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075587 -0.072168 1.620529 2 6 0 0.870499 -0.778699 0.734781 3 6 0 1.524641 0.031463 -0.327915 4 6 0 1.177163 1.466271 -0.384626 5 6 0 0.469510 2.071784 0.595277 6 6 0 -0.173750 1.277245 1.627378 7 1 0 -0.610626 -0.687716 2.345052 8 1 0 1.551180 2.022599 -1.245056 9 1 0 0.292866 3.144828 0.596859 10 1 0 -0.783247 1.804135 2.361122 11 6 0 2.436198 -0.471845 -1.175666 12 6 0 1.155718 -2.073523 0.949806 13 1 0 2.757881 -1.503213 -1.168419 14 1 0 2.920808 0.116044 -1.941831 15 1 0 1.863052 -2.637287 0.358699 16 1 0 0.692912 -2.662948 1.728096 17 16 0 -1.634960 -0.150648 -0.500406 18 8 0 -0.941008 0.779160 -1.318904 19 8 0 -1.878166 -1.540846 -0.602583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476081 0.000000 3 C 2.523471 1.487813 0.000000 4 C 2.820785 2.527252 1.477373 0.000000 5 C 2.438197 2.881927 2.475580 1.351898 0.000000 6 C 1.352996 2.472668 2.873965 2.430814 1.452690 7 H 1.090917 2.189744 3.495902 3.909858 3.441402 8 H 3.904612 3.497191 2.192367 1.090746 2.135241 9 H 3.395986 3.968217 3.473546 2.136082 1.087487 10 H 2.137702 3.471439 3.962276 3.390648 2.181569 11 C 3.779883 2.489052 1.342735 2.442787 3.670715 12 C 2.443647 1.343189 2.489907 3.783029 4.216651 13 H 4.225478 2.776563 2.140691 3.454104 4.596506 14 H 4.658779 3.488349 2.135687 2.699685 4.033695 15 H 3.454037 2.140315 2.776362 4.226365 4.916633 16 H 2.704497 2.137430 3.489814 4.663533 4.873487 17 S 2.633660 2.863120 3.169541 3.245900 3.250926 18 O 3.180249 3.150573 2.760532 2.414881 2.706387 19 O 3.216914 3.150328 3.758549 4.292470 4.471862 6 7 8 9 10 6 C 0.000000 7 H 2.137052 0.000000 8 H 3.432464 4.990800 0.000000 9 H 2.183475 4.308233 2.497079 0.000000 10 H 1.089715 2.497876 4.301371 2.463351 0.000000 11 C 4.210487 4.661029 2.647701 4.562460 5.296582 12 C 3.668002 2.643320 4.663906 5.300969 4.559346 13 H 4.913439 4.935215 3.727378 5.549486 5.994647 14 H 4.864558 5.611988 2.448740 4.746005 5.923266 15 H 4.591478 3.723641 4.937998 5.996253 5.544260 16 H 4.035637 2.445687 5.615212 5.930429 4.747062 17 S 2.949827 3.071535 3.927975 3.972488 3.568604 18 O 3.085021 3.960487 2.786144 3.284658 3.823357 19 O 3.977361 3.320096 4.987116 5.301658 4.601228 11 12 13 14 15 11 C 0.000000 12 C 2.953410 0.000000 13 H 1.080395 2.716441 0.000000 14 H 1.080494 4.033770 1.801861 0.000000 15 H 2.715126 1.080536 2.102125 3.740603 0.000000 16 H 4.033833 1.080439 3.741508 5.114164 1.801426 17 S 4.139259 3.686251 4.644644 4.785796 4.376930 18 O 3.604310 4.204891 4.348983 3.967542 4.727496 19 O 4.481620 3.449363 4.670601 5.250620 4.015340 16 17 18 19 16 H 0.000000 17 S 4.086179 0.000000 18 O 4.878731 1.419877 0.000000 19 O 3.647138 1.415005 2.602654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570506 1.0236158 0.8878544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302758744 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 -0.000030 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270598332622E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002896317 0.000694104 0.002509904 2 6 0.001680174 0.000606767 0.001321544 3 6 0.001934609 0.000660695 0.001413093 4 6 0.003866179 0.001147972 0.002712456 5 6 0.000613332 0.000395864 0.000535885 6 6 0.000181297 0.000302161 0.000443757 7 1 0.000364539 0.000068245 0.000289897 8 1 0.000561590 0.000127101 0.000422613 9 1 -0.000032741 0.000010469 -0.000001370 10 1 -0.000076483 0.000014073 -0.000050278 11 6 -0.000524042 -0.000470158 -0.000376330 12 6 -0.000213484 -0.000054617 -0.000671351 13 1 -0.000245761 -0.000064628 -0.000158480 14 1 -0.000032583 -0.000068906 -0.000045446 15 1 -0.000148451 -0.000023161 -0.000160996 16 1 -0.000039706 -0.000031401 -0.000091952 17 16 -0.004101262 -0.001882747 -0.004889123 18 8 -0.005162511 -0.000404494 -0.003780425 19 8 -0.001521012 -0.001027341 0.000576603 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162511 RMS 0.001579248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35570 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062927 -0.069177 1.631359 2 6 0 0.877892 -0.775800 0.740575 3 6 0 1.532934 0.034471 -0.321424 4 6 0 1.194025 1.471096 -0.372683 5 6 0 0.472397 2.073617 0.597743 6 6 0 -0.172862 1.278554 1.629458 7 1 0 -0.592378 -0.684561 2.360124 8 1 0 1.580980 2.030370 -1.225509 9 1 0 0.291367 3.146049 0.597132 10 1 0 -0.787369 1.805326 2.359009 11 6 0 2.434097 -0.473794 -1.177489 12 6 0 1.154817 -2.073918 0.947014 13 1 0 2.746044 -1.508167 -1.176837 14 1 0 2.919009 0.112705 -1.944490 15 1 0 1.856110 -2.639150 0.350076 16 1 0 0.690630 -2.664787 1.723386 17 16 0 -1.641750 -0.153721 -0.508513 18 8 0 -0.958099 0.777768 -1.331390 19 8 0 -1.883232 -1.544289 -0.600669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475789 0.000000 3 C 2.524060 1.487770 0.000000 4 C 2.822862 2.527415 1.476949 0.000000 5 C 2.438545 2.881667 2.475424 1.351112 0.000000 6 C 1.352208 2.472765 2.874616 2.431875 1.453588 7 H 1.090924 2.189283 3.496378 3.912330 3.441988 8 H 3.907969 3.497771 2.191640 1.090795 2.134262 9 H 3.396002 3.968059 3.473781 2.135603 1.087604 10 H 2.137300 3.471979 3.962885 3.391131 2.181983 11 C 3.780009 2.488362 1.342860 2.442967 3.672740 12 C 2.443403 1.343285 2.489420 3.782891 4.217788 13 H 4.224568 2.775395 2.140817 3.454191 4.598672 14 H 4.659584 3.487861 2.135806 2.700254 4.036587 15 H 3.453860 2.140437 2.775537 4.225501 4.917944 16 H 2.704350 2.137582 3.489516 4.663951 4.875158 17 S 2.660617 2.880242 3.185755 3.271101 3.264116 18 O 3.208821 3.174504 2.788865 2.455903 2.728937 19 O 3.235957 3.164382 3.773679 4.314399 4.480449 6 7 8 9 10 6 C 0.000000 7 H 2.136279 0.000000 8 H 3.433951 4.995107 0.000000 9 H 2.183745 4.308447 2.495969 0.000000 10 H 1.089658 2.497511 4.302149 2.462807 0.000000 11 C 4.212588 4.660330 2.645931 4.565505 5.298966 12 C 3.669813 2.641947 4.663330 5.302454 4.562275 13 H 4.915395 4.932897 3.725719 5.552849 5.997203 14 H 4.867440 5.612056 2.446363 4.750318 5.926408 15 H 4.593685 3.722338 4.935846 5.998165 5.547716 16 H 4.037868 2.443939 5.615443 5.932426 4.750832 17 S 2.963100 3.100331 3.958576 3.980939 3.576384 18 O 3.103869 3.987409 2.833222 3.299866 3.834588 19 O 3.983375 3.342414 5.016909 5.306871 4.602232 11 12 13 14 15 11 C 0.000000 12 C 2.951350 0.000000 13 H 1.080389 2.713451 0.000000 14 H 1.080469 4.031686 1.801787 0.000000 15 H 2.712248 1.080570 2.098229 3.737311 0.000000 16 H 4.031774 1.080439 3.738153 5.112089 1.801383 17 S 4.142765 3.691409 4.640465 4.788897 4.376020 18 O 3.618990 4.217541 4.355463 3.981227 4.735232 19 O 4.485311 3.450445 4.665133 5.254808 4.010650 16 17 18 19 16 H 0.000000 17 S 4.089843 0.000000 18 O 4.888880 1.418512 0.000000 19 O 3.644381 1.414385 2.604184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536738 1.0159173 0.8826905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1524033623 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 -0.000031 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360318649649E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002598749 0.000642713 0.002217532 2 6 0.001584875 0.000542809 0.001240588 3 6 0.001818865 0.000594928 0.001318635 4 6 0.003478329 0.001017722 0.002480351 5 6 0.000658665 0.000358867 0.000546792 6 6 0.000244509 0.000277223 0.000419064 7 1 0.000327515 0.000065681 0.000256750 8 1 0.000499672 0.000109212 0.000390230 9 1 -0.000013516 0.000010899 0.000006410 10 1 -0.000059918 0.000011231 -0.000041765 11 6 -0.000477134 -0.000369502 -0.000330222 12 6 -0.000187261 -0.000028810 -0.000578830 13 1 -0.000220808 -0.000048782 -0.000141178 14 1 -0.000036378 -0.000057355 -0.000044071 15 1 -0.000132561 -0.000017216 -0.000140040 16 1 -0.000040902 -0.000026850 -0.000085197 17 16 -0.003833122 -0.001752449 -0.004531258 18 8 -0.004787072 -0.000386367 -0.003521822 19 8 -0.001422507 -0.000943951 0.000538029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787072 RMS 0.001455938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66081 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050555 -0.066187 1.641775 2 6 0 0.885447 -0.772945 0.746469 3 6 0 1.541387 0.037437 -0.314826 4 6 0 1.210587 1.475743 -0.360796 5 6 0 0.475764 2.075440 0.600521 6 6 0 -0.171569 1.279881 1.631606 7 1 0 -0.574596 -0.681295 2.374675 8 1 0 1.610062 2.037857 -1.205999 9 1 0 0.290861 3.147314 0.597887 10 1 0 -0.790873 1.806437 2.357166 11 6 0 2.432065 -0.475441 -1.179241 12 6 0 1.153984 -2.074225 0.944435 13 1 0 2.734546 -1.512602 -1.185052 14 1 0 2.916944 0.109744 -1.947233 15 1 0 1.849432 -2.640830 0.341932 16 1 0 0.688140 -2.666517 1.718727 17 16 0 -1.648685 -0.156838 -0.516691 18 8 0 -0.975409 0.776312 -1.344110 19 8 0 -1.888391 -1.547743 -0.598735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475526 0.000000 3 C 2.524540 1.487725 0.000000 4 C 2.824591 2.527519 1.476572 0.000000 5 C 2.438809 2.881396 2.475251 1.350456 0.000000 6 C 1.351536 2.472822 2.875149 2.432773 1.454336 7 H 1.090926 2.188876 3.496766 3.914395 3.442451 8 H 3.910813 3.498258 2.191023 1.090835 2.133438 9 H 3.396006 3.967877 3.473930 2.135209 1.087709 10 H 2.136956 3.472407 3.963375 3.391536 2.182324 11 C 3.780081 2.487749 1.342969 2.443149 3.674460 12 C 2.443238 1.343366 2.488963 3.782738 4.218766 13 H 4.223724 2.774352 2.140921 3.454280 4.600479 14 H 4.660255 3.487428 2.135916 2.700813 4.039105 15 H 3.453741 2.140540 2.774768 4.224704 4.919048 16 H 2.704313 2.137716 3.489231 4.664299 4.876643 17 S 2.687231 2.897755 3.202351 3.296219 3.277882 18 O 3.237386 3.198985 2.817734 2.496936 2.752313 19 O 3.254618 3.178689 3.789034 4.336099 4.489422 6 7 8 9 10 6 C 0.000000 7 H 2.135602 0.000000 8 H 3.435220 4.998774 0.000000 9 H 2.183970 4.308624 2.495033 0.000000 10 H 1.089603 2.497178 4.302812 2.462349 0.000000 11 C 4.214372 4.659689 2.644441 4.568073 5.300988 12 C 3.671420 2.640801 4.662788 5.303730 4.564847 13 H 4.917014 4.930836 3.724333 5.555653 5.999326 14 H 4.869931 5.612083 2.444378 4.754027 5.929125 15 H 4.595615 3.721254 4.933913 5.999772 5.550726 16 H 4.039895 2.442514 5.615612 5.934202 4.754199 17 S 2.976779 3.128692 3.988892 3.990181 3.584599 18 O 3.123240 4.014303 2.880144 3.316089 3.846382 19 O 3.989657 3.364217 5.046233 5.312684 4.603524 11 12 13 14 15 11 C 0.000000 12 C 2.949509 0.000000 13 H 1.080385 2.710777 0.000000 14 H 1.080445 4.029825 1.801720 0.000000 15 H 2.709675 1.080601 2.094756 3.734369 0.000000 16 H 4.029926 1.080439 3.735134 5.110230 1.801339 17 S 4.146444 3.696785 4.636541 4.791919 4.375416 18 O 3.633861 4.230522 4.362131 3.994807 4.743344 19 O 4.489227 3.451754 4.660102 5.258988 4.006371 16 17 18 19 16 H 0.000000 17 S 4.093450 0.000000 18 O 4.899126 1.417283 0.000000 19 O 3.641538 1.413792 2.605830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504409 1.0081194 0.8774483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745976406 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 -0.000031 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442489666460E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317891 0.000586945 0.001948757 2 6 0.001474399 0.000480615 0.001146795 3 6 0.001691072 0.000531879 0.001215247 4 6 0.003127920 0.000900552 0.002258439 5 6 0.000706357 0.000326220 0.000558857 6 6 0.000305993 0.000253109 0.000401949 7 1 0.000290690 0.000061740 0.000225012 8 1 0.000442601 0.000093376 0.000357307 9 1 0.000004089 0.000011497 0.000014364 10 1 -0.000044289 0.000009168 -0.000033572 11 6 -0.000420492 -0.000275147 -0.000280074 12 6 -0.000154279 -0.000002946 -0.000482613 13 1 -0.000196279 -0.000034553 -0.000124814 14 1 -0.000036645 -0.000045682 -0.000040161 15 1 -0.000116266 -0.000012102 -0.000119290 16 1 -0.000039723 -0.000021540 -0.000076338 17 16 -0.003584322 -0.001620681 -0.004178575 18 8 -0.004446764 -0.000379843 -0.003284434 19 8 -0.001321953 -0.000862607 0.000493144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446764 RMS 0.001339808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96592 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038515 -0.063224 1.651756 2 6 0 0.893085 -0.770156 0.752393 3 6 0 1.549931 0.040346 -0.308184 4 6 0 1.226873 1.480224 -0.348987 5 6 0 0.479696 2.077262 0.603648 6 6 0 -0.169818 1.281219 1.633868 7 1 0 -0.557437 -0.677972 2.388587 8 1 0 1.638364 2.045048 -1.186624 9 1 0 0.291444 3.148642 0.599216 10 1 0 -0.793680 1.807491 2.355644 11 6 0 2.430169 -0.476758 -1.180877 12 6 0 1.153272 -2.074423 0.942132 13 1 0 2.723482 -1.516492 -1.193021 14 1 0 2.914771 0.107236 -1.949919 15 1 0 1.843121 -2.642315 0.334383 16 1 0 0.685561 -2.668067 1.714260 17 16 0 -1.655788 -0.159985 -0.524918 18 8 0 -0.993005 0.774748 -1.357108 19 8 0 -1.893625 -1.551201 -0.596811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475291 0.000000 3 C 2.524926 1.487677 0.000000 4 C 2.826024 2.527580 1.476238 0.000000 5 C 2.439007 2.881112 2.475048 1.349904 0.000000 6 C 1.350959 2.472833 2.875563 2.433529 1.454959 7 H 1.090924 2.188525 3.497077 3.916106 3.442814 8 H 3.913201 3.498658 2.190504 1.090866 2.132750 9 H 3.395998 3.967671 3.473999 2.134886 1.087802 10 H 2.136658 3.472730 3.963746 3.391867 2.182602 11 C 3.780109 2.487216 1.343060 2.443305 3.675853 12 C 2.443121 1.343432 2.488549 3.782581 4.219569 13 H 4.222958 2.773447 2.141005 3.454350 4.601919 14 H 4.660796 3.487051 2.136015 2.701311 4.041200 15 H 3.453655 2.140626 2.774081 4.223989 4.919943 16 H 2.704329 2.137830 3.488970 4.664581 4.877908 17 S 2.713457 2.915576 3.219276 3.321291 3.292298 18 O 3.265963 3.223982 2.847123 2.538082 2.776680 19 O 3.272853 3.193139 3.804524 4.357575 4.498832 6 7 8 9 10 6 C 0.000000 7 H 2.135013 0.000000 8 H 3.436296 5.001851 0.000000 9 H 2.184155 4.308761 2.494261 0.000000 10 H 1.089553 2.496883 4.303363 2.461954 0.000000 11 C 4.215828 4.659114 2.643198 4.570165 5.302638 12 C 3.672792 2.639854 4.662291 5.304785 4.567044 13 H 4.918300 4.929042 3.723182 5.557913 6.001025 14 H 4.872007 5.612077 2.442734 4.757109 5.931386 15 H 4.597250 3.720359 4.932217 6.001085 5.553286 16 H 4.041658 2.441360 5.615729 5.935718 4.757115 17 S 2.990909 3.156453 4.018889 4.000301 3.593304 18 O 3.143261 4.041082 2.926915 3.333525 3.858862 19 O 3.996254 3.385340 5.075020 5.319166 4.605180 11 12 13 14 15 11 C 0.000000 12 C 2.947909 0.000000 13 H 1.080382 2.708454 0.000000 14 H 1.080423 4.028210 1.801659 0.000000 15 H 2.707448 1.080626 2.091764 3.731822 0.000000 16 H 4.028313 1.080439 3.732496 5.108609 1.801296 17 S 4.150382 3.702449 4.632977 4.795002 4.375239 18 O 3.649033 4.243911 4.369093 4.008455 4.751954 19 O 4.493412 3.453359 4.655571 5.263267 4.002614 16 17 18 19 16 H 0.000000 17 S 4.097109 0.000000 18 O 4.909568 1.416174 0.000000 19 O 3.638769 1.413228 2.607528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473565 1.0002070 0.8721205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962741525 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 -0.000030 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517604429666E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055526 0.000529453 0.001702972 2 6 0.001355728 0.000422438 0.001046216 3 6 0.001557299 0.000472756 0.001108182 4 6 0.002810193 0.000794709 0.002047714 5 6 0.000752859 0.000298627 0.000572536 6 6 0.000364057 0.000232056 0.000391860 7 1 0.000254903 0.000056759 0.000195160 8 1 0.000390518 0.000079469 0.000324588 9 1 0.000020122 0.000012370 0.000022372 10 1 -0.000029700 0.000007879 -0.000025530 11 6 -0.000356986 -0.000190727 -0.000228224 12 6 -0.000115417 0.000021233 -0.000387431 13 1 -0.000172576 -0.000022218 -0.000109383 14 1 -0.000034119 -0.000034662 -0.000034639 15 1 -0.000099887 -0.000007799 -0.000099457 16 1 -0.000036606 -0.000016091 -0.000066287 17 16 -0.003355660 -0.001490372 -0.003839159 18 8 -0.004137791 -0.000380808 -0.003066155 19 8 -0.001222463 -0.000785071 0.000444665 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137791 RMS 0.001231605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27102 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026853 -0.060310 1.661281 2 6 0 0.900735 -0.767449 0.758282 3 6 0 1.558501 0.043185 -0.301557 4 6 0 1.242883 1.484543 -0.337288 5 6 0 0.484263 2.079096 0.607165 6 6 0 -0.167556 1.282570 1.636289 7 1 0 -0.541051 -0.674644 2.401749 8 1 0 1.665817 2.051931 -1.167489 9 1 0 0.293213 3.150058 0.601218 10 1 0 -0.795705 1.808515 2.354504 11 6 0 2.428477 -0.477734 -1.182352 12 6 0 1.152741 -2.074492 0.940160 13 1 0 2.712948 -1.519828 -1.200690 14 1 0 2.912648 0.105224 -1.952424 15 1 0 1.837285 -2.643592 0.327528 16 1 0 0.683019 -2.669383 1.710104 17 16 0 -1.663081 -0.163151 -0.533179 18 8 0 -1.010939 0.773039 -1.370418 19 8 0 -1.898918 -1.554653 -0.594924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475083 0.000000 3 C 2.525231 1.487630 0.000000 4 C 2.827203 2.527609 1.475942 0.000000 5 C 2.439151 2.880816 2.474812 1.349440 0.000000 6 C 1.350463 2.472796 2.875864 2.434161 1.455479 7 H 1.090916 2.188228 3.497322 3.917503 3.443092 8 H 3.915180 3.498978 2.190071 1.090887 2.132183 9 H 3.395975 3.967444 3.473991 2.134621 1.087887 10 H 2.136399 3.472956 3.964005 3.392129 2.182825 11 C 3.780097 2.486763 1.343136 2.443419 3.676917 12 C 2.443028 1.343484 2.488184 3.782424 4.220194 13 H 4.222271 2.772681 2.141074 3.454388 4.603002 14 H 4.661216 3.486729 2.136101 2.701722 4.042861 15 H 3.453585 2.140699 2.773489 4.223363 4.920635 16 H 2.704360 2.137924 3.488736 4.664801 4.878937 17 S 2.739247 2.933633 3.236483 3.346326 3.307437 18 O 3.294555 3.249456 2.877008 2.579400 2.802186 19 O 3.290615 3.207633 3.820065 4.378813 4.508736 6 7 8 9 10 6 C 0.000000 7 H 2.134506 0.000000 8 H 3.437200 5.004391 0.000000 9 H 2.184306 4.308858 2.493641 0.000000 10 H 1.089505 2.496630 4.303809 2.461603 0.000000 11 C 4.216965 4.658610 2.642173 4.571800 5.303926 12 C 3.673914 2.639081 4.661845 5.305620 4.568868 13 H 4.919267 4.927516 3.722237 5.559661 6.002326 14 H 4.873671 5.612046 2.441389 4.759574 5.933188 15 H 4.598586 3.719628 4.930762 6.002121 5.555405 16 H 4.043125 2.440431 5.615802 5.936958 4.759564 17 S 3.005544 3.183453 4.048518 4.011396 3.602571 18 O 3.164048 4.067655 2.973511 3.352369 3.872154 19 O 4.003218 3.405623 5.103196 5.326397 4.607289 11 12 13 14 15 11 C 0.000000 12 C 2.946557 0.000000 13 H 1.080379 2.706499 0.000000 14 H 1.080404 4.026845 1.801604 0.000000 15 H 2.705584 1.080645 2.089278 3.729688 0.000000 16 H 4.026940 1.080439 3.730256 5.107231 1.801253 17 S 4.154664 3.708478 4.629879 4.798290 4.375611 18 O 3.664612 4.257783 4.376458 4.022343 4.761173 19 O 4.497907 3.455334 4.651610 5.267747 3.999490 16 17 18 19 16 H 0.000000 17 S 4.100939 0.000000 18 O 4.920303 1.415172 0.000000 19 O 3.636230 1.412696 2.609224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444210 0.9921688 0.8666997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168981128 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000236 0.000067 0.000130 Rot= 1.000000 -0.000068 -0.000029 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586189468004E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812779 0.000472293 0.001479693 2 6 0.001234392 0.000369633 0.000943772 3 6 0.001422215 0.000418337 0.001001568 4 6 0.002521202 0.000698876 0.001848653 5 6 0.000795025 0.000276175 0.000587255 6 6 0.000417162 0.000215121 0.000387696 7 1 0.000220790 0.000051062 0.000167521 8 1 0.000343329 0.000067368 0.000292546 9 1 0.000034493 0.000013504 0.000030220 10 1 -0.000016283 0.000007306 -0.000017624 11 6 -0.000289648 -0.000118262 -0.000176712 12 6 -0.000072125 0.000042494 -0.000296939 13 1 -0.000149977 -0.000011909 -0.000094877 14 1 -0.000029587 -0.000024812 -0.000028287 15 1 -0.000083719 -0.000004251 -0.000081043 16 1 -0.000032028 -0.000010965 -0.000055811 17 16 -0.003146245 -0.001363802 -0.003518711 18 8 -0.003855418 -0.000385922 -0.002863789 19 8 -0.001126360 -0.000712245 0.000394870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855418 RMS 0.001131602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57612 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015614 -0.057466 1.670322 2 6 0 0.908333 -0.764836 0.764078 3 6 0 1.567040 0.045944 -0.295000 4 6 0 1.258600 1.488702 -0.325738 5 6 0 0.489526 2.080957 0.611113 6 6 0 -0.164740 1.283940 1.638917 7 1 0 -0.525578 -0.671364 2.414056 8 1 0 1.692343 2.058490 -1.148702 9 1 0 0.296255 3.151591 0.603983 10 1 0 -0.796869 1.809541 2.353817 11 6 0 2.427053 -0.478370 -1.183623 12 6 0 1.152451 -2.074422 0.938560 13 1 0 2.703040 -1.522615 -1.207992 14 1 0 2.910722 0.103722 -1.954643 15 1 0 1.832037 -2.644649 0.321445 16 1 0 0.680638 -2.670433 1.706357 17 16 0 -1.670585 -0.166322 -0.541461 18 8 0 -1.029244 0.771158 -1.384055 19 8 0 -1.904257 -1.558095 -0.593100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474899 0.000000 3 C 2.525466 1.487584 0.000000 4 C 2.828164 2.527611 1.475680 0.000000 5 C 2.439250 2.880509 2.474541 1.349048 0.000000 6 C 1.350035 2.472713 2.876062 2.434685 1.455912 7 H 1.090905 2.187982 3.497508 3.918628 3.443299 8 H 3.916796 3.499224 2.189715 1.090900 2.131719 9 H 3.395937 3.967199 3.473918 2.134406 1.087962 10 H 2.136174 3.473096 3.964161 3.392330 2.183001 11 C 3.780052 2.486386 1.343198 2.443486 3.677668 12 C 2.442942 1.343523 2.487872 3.782270 4.220647 13 H 4.221663 2.772051 2.141128 3.454390 4.603751 14 H 4.661524 3.486460 2.136174 2.702038 4.044101 15 H 3.453520 2.140759 2.772998 4.222826 4.921137 16 H 2.704379 2.137998 3.488530 4.664960 4.879732 17 S 2.764555 2.951859 3.253923 3.371315 3.323367 18 O 3.323144 3.275356 2.907347 2.620904 2.828946 19 O 3.307860 3.222088 3.835584 4.399786 4.519184 6 7 8 9 10 6 C 0.000000 7 H 2.134071 0.000000 8 H 3.437951 5.006449 0.000000 9 H 2.184427 4.308916 2.493158 0.000000 10 H 1.089461 2.496421 4.304160 2.461287 0.000000 11 C 4.217803 4.658173 2.641340 4.573014 5.304875 12 C 3.674791 2.638455 4.661449 5.306244 4.570336 13 H 4.919940 4.926240 3.721470 5.560942 6.003259 14 H 4.874942 5.611992 2.440309 4.761462 5.934550 15 H 4.599637 3.719036 4.929540 6.002903 5.557111 16 H 4.044290 2.439688 5.615837 5.937924 4.761554 17 S 3.020742 3.209547 4.077722 4.023561 3.612485 18 O 3.185699 4.093923 3.019876 3.372789 3.886377 19 O 4.010609 3.424914 5.130684 5.334454 4.609946 11 12 13 14 15 11 C 0.000000 12 C 2.945446 0.000000 13 H 1.080375 2.704904 0.000000 14 H 1.080388 4.025724 1.801553 0.000000 15 H 2.704078 1.080660 2.087291 3.727959 0.000000 16 H 4.025803 1.080440 3.728409 5.106088 1.801212 17 S 4.159374 3.714949 4.627353 4.801915 4.376651 18 O 3.680691 4.272196 4.384329 4.036629 4.771100 19 O 4.502751 3.457750 4.648283 5.272519 3.997109 16 17 18 19 16 H 0.000000 17 S 4.105060 0.000000 18 O 4.931420 1.414267 0.000000 19 O 3.634072 1.412198 2.610877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416323 0.9839996 0.8611796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360960902 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 -0.000027 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648781612409E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001590454 0.000417083 0.001278589 2 6 0.001114657 0.000322831 0.000843294 3 6 0.001289373 0.000369072 0.000898513 4 6 0.002257903 0.000612185 0.001661571 5 6 0.000830146 0.000258389 0.000601736 6 6 0.000463972 0.000202426 0.000388001 7 1 0.000188879 0.000044970 0.000142320 8 1 0.000300832 0.000056896 0.000261540 9 1 0.000047056 0.000014790 0.000037642 10 1 -0.000004170 0.000007341 -0.000009935 11 6 -0.000221423 -0.000058461 -0.000127309 12 6 -0.000026279 0.000060098 -0.000213735 13 1 -0.000128697 -0.000003639 -0.000081317 14 1 -0.000023799 -0.000016409 -0.000021724 15 1 -0.000068071 -0.000001389 -0.000064378 16 1 -0.000026466 -0.000006457 -0.000045512 17 16 -0.002954341 -0.001242678 -0.003220913 18 8 -0.003594718 -0.000392541 -0.002673934 19 8 -0.001035307 -0.000644506 0.000345552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594718 RMS 0.001039727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88121 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004840 -0.054707 1.678861 2 6 0 0.915823 -0.762325 0.769735 3 6 0 1.575491 0.048613 -0.288560 4 6 0 1.273995 1.492697 -0.314379 5 6 0 0.495522 2.082861 0.615525 6 6 0 -0.161332 1.285345 1.641799 7 1 0 -0.511137 -0.668179 2.425425 8 1 0 1.717861 2.064709 -1.130381 9 1 0 0.300634 3.153266 0.607590 10 1 0 -0.797102 1.810601 2.353653 11 6 0 2.425957 -0.478679 -1.184653 12 6 0 1.152464 -2.074206 0.937362 13 1 0 2.693848 -1.524874 -1.214859 14 1 0 2.909122 0.102719 -1.956493 15 1 0 1.827481 -2.645473 0.316191 16 1 0 0.678542 -2.671202 1.703095 17 16 0 -1.678317 -0.169487 -0.549756 18 8 0 -1.047930 0.769083 -1.398019 19 8 0 -1.909633 -1.561518 -0.591360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474738 0.000000 3 C 2.525642 1.487539 0.000000 4 C 2.828937 2.527591 1.475447 0.000000 5 C 2.439312 2.880194 2.474241 1.348717 0.000000 6 C 1.349667 2.472592 2.876169 2.435117 1.456272 7 H 1.090891 2.187781 3.497645 3.919516 3.443446 8 H 3.918094 3.499404 2.189424 1.090905 2.131345 9 H 3.395884 3.966939 3.473790 2.134233 1.088031 10 H 2.135977 3.473162 3.964226 3.392477 2.183138 11 C 3.779979 2.486080 1.343247 2.443505 3.678140 12 C 2.442857 1.343551 2.487608 3.782118 4.220943 13 H 4.221128 2.771546 2.141171 3.454357 4.604204 14 H 4.661734 3.486240 2.136235 2.702262 4.044961 15 H 3.453453 2.140810 2.772601 4.222370 4.921469 16 H 2.704375 2.138053 3.488352 4.665063 4.880310 17 S 2.789343 2.970197 3.271553 3.396233 3.340139 18 O 3.351695 3.301620 2.938080 2.662560 2.857030 19 O 3.324549 3.236431 3.851013 4.420456 4.530215 6 7 8 9 10 6 C 0.000000 7 H 2.133702 0.000000 8 H 3.438569 5.008080 0.000000 9 H 2.184521 4.308937 2.492796 0.000000 10 H 1.089419 2.496252 4.304428 2.460998 0.000000 11 C 4.218374 4.657800 2.640676 4.573857 5.305518 12 C 3.675442 2.637957 4.661100 5.306678 4.571478 13 H 4.920354 4.925193 3.720859 5.561815 6.003866 14 H 4.875859 5.611922 2.439461 4.762833 5.935514 15 H 4.600428 3.718561 4.928529 6.003462 5.558442 16 H 4.045171 2.439098 5.615837 5.938634 4.763120 17 S 3.036559 3.234611 4.106431 4.036878 3.623130 18 O 3.208283 4.119781 3.065922 3.394911 3.901631 19 O 4.018480 3.443086 5.157400 5.343403 4.613244 11 12 13 14 15 11 C 0.000000 12 C 2.944560 0.000000 13 H 1.080371 2.703643 0.000000 14 H 1.080375 4.024829 1.801506 0.000000 15 H 2.702906 1.080670 2.085773 3.726607 0.000000 16 H 4.024885 1.080441 3.726927 5.105165 1.801173 17 S 4.164584 3.721934 4.625501 4.805996 4.378469 18 O 3.697341 4.287194 4.392800 4.051444 4.781809 19 O 4.507979 3.460676 4.645657 5.277658 3.995576 16 17 18 19 16 H 0.000000 17 S 4.109586 0.000000 18 O 4.942992 1.413453 0.000000 19 O 3.632433 1.411733 2.612457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389854 0.9757009 0.8555563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7537295982 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 -0.000024 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705909928558E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389146 0.000365135 0.001099399 2 6 0.000999738 0.000282104 0.000747649 3 6 0.001161486 0.000325050 0.000801202 4 6 0.002017958 0.000534072 0.001486822 5 6 0.000856071 0.000244397 0.000614261 6 6 0.000503379 0.000193367 0.000391149 7 1 0.000159624 0.000038810 0.000119703 8 1 0.000262795 0.000047945 0.000231882 9 1 0.000057658 0.000016058 0.000044344 10 1 0.000006539 0.000007834 -0.000002596 11 6 -0.000155016 -0.000011028 -0.000081469 12 6 0.000020015 0.000073756 -0.000139481 13 1 -0.000108923 0.000002687 -0.000068774 14 1 -0.000017404 -0.000009541 -0.000015390 15 1 -0.000053265 0.000000863 -0.000049652 16 1 -0.000020367 -0.000002716 -0.000035807 17 16 -0.002777955 -0.001128308 -0.002947700 18 8 -0.003351096 -0.000398633 -0.002493552 19 8 -0.000950384 -0.000581850 0.000298010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351096 RMS 0.000955655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18629 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005441 -0.052046 1.686886 2 6 0 0.923159 -0.759921 0.775215 3 6 0 1.583807 0.051186 -0.282278 4 6 0 1.289029 1.496525 -0.303260 5 6 0 0.502268 2.084825 0.620423 6 6 0 -0.157311 1.286796 1.644975 7 1 0 -0.497813 -0.665130 2.435797 8 1 0 1.742290 2.070574 -1.112638 9 1 0 0.306378 3.155107 0.612088 10 1 0 -0.796350 1.811727 2.354076 11 6 0 2.425237 -0.478685 -1.185410 12 6 0 1.152834 -2.073842 0.936584 13 1 0 2.685449 -1.526633 -1.221224 14 1 0 2.907953 0.102183 -1.957915 15 1 0 1.823708 -2.646056 0.311798 16 1 0 0.676839 -2.671689 1.700368 17 16 0 -1.686288 -0.172635 -0.558061 18 8 0 -1.066981 0.766802 -1.412286 19 8 0 -1.915038 -1.564916 -0.589728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474597 0.000000 3 C 2.525768 1.487495 0.000000 4 C 2.829550 2.527552 1.475242 0.000000 5 C 2.439343 2.879876 2.473921 1.348437 0.000000 6 C 1.349350 2.472439 2.876201 2.435469 1.456571 7 H 1.090874 2.187620 3.497740 3.920203 3.443544 8 H 3.919119 3.499524 2.189188 1.090904 2.131047 9 H 3.395819 3.966670 3.473621 2.134095 1.088093 10 H 2.135805 3.473167 3.964217 3.392579 2.183241 11 C 3.779883 2.485836 1.343285 2.443483 3.678373 12 C 2.442769 1.343569 2.487389 3.781968 4.221102 13 H 4.220658 2.771152 2.141203 3.454292 4.604408 14 H 4.661860 3.486062 2.136287 2.702404 4.045493 15 H 3.453382 2.140852 2.772290 4.221985 4.921655 16 H 2.704345 2.138092 3.488198 4.665116 4.880694 17 S 2.813588 2.988603 3.289327 3.421042 3.357785 18 O 3.380158 3.328168 2.969124 2.704295 2.886456 19 O 3.340656 3.250608 3.866294 4.440780 4.541854 6 7 8 9 10 6 C 0.000000 7 H 2.133391 0.000000 8 H 3.439073 5.009345 0.000000 9 H 2.184593 4.308927 2.492536 0.000000 10 H 1.089379 2.496122 4.304626 2.460732 0.000000 11 C 4.218716 4.657481 2.640158 4.574386 5.305900 12 C 3.675893 2.637564 4.660789 5.306947 4.572335 13 H 4.920546 4.924343 3.720382 5.562347 6.004194 14 H 4.876471 5.611838 2.438817 4.763765 5.936133 15 H 4.600992 3.718185 4.927702 6.003828 5.559446 16 H 4.045798 2.438635 5.615803 5.939120 4.764309 17 S 3.053044 3.258560 4.134572 4.051398 3.634587 18 O 3.231832 4.145133 3.111529 3.418801 3.917983 19 O 4.026880 3.460050 5.183268 5.353285 4.617267 11 12 13 14 15 11 C 0.000000 12 C 2.943874 0.000000 13 H 1.080365 2.702681 0.000000 14 H 1.080364 4.024134 1.801462 0.000000 15 H 2.702030 1.080675 2.084673 3.725587 0.000000 16 H 4.024162 1.080444 3.725771 5.104436 1.801136 17 S 4.170356 3.729500 4.624412 4.810630 4.381157 18 O 3.714606 4.302793 4.401941 4.066882 4.793344 19 O 4.513616 3.464170 4.643785 5.283219 3.994976 16 17 18 19 16 H 0.000000 17 S 4.114625 0.000000 18 O 4.955072 1.412722 0.000000 19 O 3.631434 1.411303 2.613946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364737 0.9672806 0.8498297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2699216466 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000307 0.000106 0.000195 Rot= 1.000000 -0.000067 -0.000021 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758081015920E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209230 0.000317481 0.000941789 2 6 0.000891991 0.000247141 0.000658875 3 6 0.001040575 0.000286179 0.000711080 4 6 0.001799598 0.000464149 0.001324787 5 6 0.000871337 0.000233086 0.000623076 6 6 0.000534615 0.000186911 0.000395525 7 1 0.000133381 0.000032889 0.000099729 8 1 0.000228950 0.000040367 0.000203878 9 1 0.000066160 0.000017121 0.000050057 10 1 0.000015773 0.000008615 0.000004228 11 6 -0.000092724 0.000025015 -0.000040337 12 6 0.000064634 0.000083538 -0.000075059 13 1 -0.000090805 0.000007251 -0.000057321 14 1 -0.000010957 -0.000004153 -0.000009598 15 1 -0.000039631 0.000002580 -0.000036926 16 1 -0.000014130 0.000000231 -0.000026975 17 16 -0.002615164 -0.001021542 -0.002699570 18 8 -0.003120637 -0.000402729 -0.002320330 19 8 -0.000872196 -0.000524132 0.000253092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120637 RMS 0.000878882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348489 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49137 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015216 -0.049492 1.694400 2 6 0 0.930310 -0.757624 0.780493 3 6 0 1.591945 0.053660 -0.276188 4 6 0 1.303662 1.500184 -0.292426 5 6 0 0.509751 2.086856 0.625813 6 6 0 -0.152668 1.288309 1.648478 7 1 0 -0.485651 -0.662250 2.445150 8 1 0 1.765562 2.076076 -1.095578 9 1 0 0.313472 3.157125 0.617500 10 1 0 -0.794583 1.812946 2.355137 11 6 0 2.424929 -0.478416 -1.185874 12 6 0 1.153605 -2.073332 0.936232 13 1 0 2.677906 -1.527932 -1.227031 14 1 0 2.907292 0.102069 -1.958873 15 1 0 1.820783 -2.646396 0.308272 16 1 0 0.675621 -2.671905 1.698208 17 16 0 -1.694508 -0.175756 -0.566377 18 8 0 -1.086356 0.764312 -1.426814 19 8 0 -1.920471 -1.568279 -0.588220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474474 0.000000 3 C 2.525853 1.487454 0.000000 4 C 2.830029 2.527497 1.475060 0.000000 5 C 2.439350 2.879559 2.473588 1.348200 0.000000 6 C 1.349076 2.472263 2.876174 2.435754 1.456819 7 H 1.090855 2.187492 3.497801 3.920724 3.443602 8 H 3.919914 3.499592 2.188998 1.090897 2.130813 9 H 3.395742 3.966398 3.473423 2.133986 1.088150 10 H 2.135655 3.473124 3.964149 3.392646 2.183318 11 C 3.779771 2.485647 1.343314 2.443429 3.678415 12 C 2.442679 1.343579 2.487207 3.781816 4.221147 13 H 4.220244 2.770852 2.141225 3.454203 4.604413 14 H 4.661918 3.485923 2.136330 2.702480 4.045761 15 H 3.453308 2.140887 2.772050 4.221655 4.921719 16 H 2.704293 2.138116 3.488064 4.665124 4.880917 17 S 2.837289 3.007041 3.307207 3.445700 3.376312 18 O 3.408476 3.354912 3.000378 2.746003 2.917183 19 O 3.356180 3.264580 3.881381 4.460716 4.554104 6 7 8 9 10 6 C 0.000000 7 H 2.133130 0.000000 8 H 3.439481 5.010303 0.000000 9 H 2.184645 4.308889 2.492362 0.000000 10 H 1.089342 2.496024 4.304767 2.460485 0.000000 11 C 4.218871 4.657209 2.639763 4.574665 5.306068 12 C 3.676177 2.637261 4.660508 5.307080 4.572952 13 H 4.920561 4.923658 3.720017 5.562607 6.004296 14 H 4.876833 5.611743 2.438345 4.764343 5.936469 15 H 4.601366 3.717892 4.927026 6.004037 5.560174 16 H 4.046213 2.438276 5.615740 5.939417 4.765181 17 S 3.070234 3.281357 4.162077 4.067142 3.646922 18 O 3.256342 4.169895 3.156561 3.444458 3.935469 19 O 4.035844 3.475763 5.208222 5.364113 4.622083 11 12 13 14 15 11 C 0.000000 12 C 2.943358 0.000000 13 H 1.080359 2.701974 0.000000 14 H 1.080354 4.023608 1.801421 0.000000 15 H 2.701407 1.080677 2.083933 3.724850 0.000000 16 H 4.023605 1.080446 3.724894 5.103874 1.801102 17 S 4.176738 3.737697 4.624160 4.815890 4.384786 18 O 3.732499 4.318986 4.411799 4.082998 4.805716 19 O 4.519678 3.468281 4.642712 5.289238 3.995374 16 17 18 19 16 H 0.000000 17 S 4.120269 0.000000 18 O 4.967687 1.412065 0.000000 19 O 3.631175 1.410907 2.615333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340890 0.9587524 0.8440032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7850348904 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 -0.000019 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805767429813E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050744 0.000274865 0.000805207 2 6 0.000793048 0.000217374 0.000578275 3 6 0.000928137 0.000252145 0.000628955 4 6 0.001601413 0.000402103 0.001175849 5 6 0.000875190 0.000223302 0.000626597 6 6 0.000557258 0.000181855 0.000399660 7 1 0.000110420 0.000027472 0.000082404 8 1 0.000199006 0.000034027 0.000177816 9 1 0.000072504 0.000017813 0.000054546 10 1 0.000023511 0.000009504 0.000010388 11 6 -0.000036404 0.000051109 -0.000004633 12 6 0.000105658 0.000089799 -0.000020705 13 1 -0.000074475 0.000010291 -0.000047037 14 1 -0.000004881 -0.000000106 -0.000004535 15 1 -0.000027447 0.000003848 -0.000026178 16 1 -0.000008094 0.000002429 -0.000019168 17 16 -0.002464324 -0.000922935 -0.002475820 18 8 -0.002900349 -0.000403853 -0.002152861 19 8 -0.000800918 -0.000471043 0.000211239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900349 RMS 0.000808799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79645 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024490 -0.047046 1.701423 2 6 0 0.937254 -0.755430 0.785557 3 6 0 1.599877 0.056034 -0.270311 4 6 0 1.317860 1.503672 -0.281916 5 6 0 0.517935 2.088961 0.631681 6 6 0 -0.147410 1.289894 1.652330 7 1 0 -0.474641 -0.659556 2.453501 8 1 0 1.787628 2.081213 -1.079286 9 1 0 0.321858 3.159323 0.623809 10 1 0 -0.791791 1.814279 2.356872 11 6 0 2.425051 -0.477908 -1.186033 12 6 0 1.154805 -2.072686 0.936300 13 1 0 2.671256 -1.528817 -1.232239 14 1 0 2.907184 0.102323 -1.959356 15 1 0 1.818739 -2.646498 0.305592 16 1 0 0.674958 -2.671871 1.696626 17 16 0 -1.702984 -0.178841 -0.574707 18 8 0 -1.105996 0.761615 -1.441546 19 8 0 -1.925929 -1.571600 -0.586853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474366 0.000000 3 C 2.525906 1.487414 0.000000 4 C 2.830400 2.527430 1.474898 0.000000 5 C 2.439337 2.879248 2.473253 1.347999 0.000000 6 C 1.348840 2.472072 2.876104 2.435985 1.457023 7 H 1.090836 2.187391 3.497835 3.921112 3.443629 8 H 3.920521 3.499617 2.188845 1.090887 2.130632 9 H 3.395656 3.966127 3.473210 2.133901 1.088201 10 H 2.135524 3.473044 3.964038 3.392684 2.183373 11 C 3.779647 2.485503 1.343336 2.443350 3.678314 12 C 2.442589 1.343583 2.487056 3.781663 4.221102 13 H 4.219880 2.770630 2.141240 3.454097 4.604271 14 H 4.661924 3.485816 2.136368 2.702506 4.045827 15 H 3.453233 2.140915 2.771866 4.221369 4.921686 16 H 2.704225 2.138128 3.487948 4.665095 4.881012 17 S 2.860473 3.025497 3.325164 3.470169 3.395701 18 O 3.436595 3.381757 3.031730 2.787556 2.949113 19 O 3.371143 3.278332 3.896242 4.480229 4.566947 6 7 8 9 10 6 C 0.000000 7 H 2.132911 0.000000 8 H 3.439809 5.011014 0.000000 9 H 2.184681 4.308830 2.492255 0.000000 10 H 1.089306 2.495953 4.304863 2.460257 0.000000 11 C 4.218884 4.656975 2.639470 4.574756 5.306069 12 C 3.676330 2.637031 4.660250 5.307105 4.573375 13 H 4.920442 4.923105 3.719745 5.562664 6.004224 14 H 4.877002 5.611641 2.438018 4.764651 5.936585 15 H 4.601589 3.717666 4.926470 6.004121 5.560679 16 H 4.046459 2.438001 5.615650 5.939565 4.765797 17 S 3.088153 3.303023 4.188892 4.084086 3.660186 18 O 3.281773 4.194011 3.200879 3.471809 3.954087 19 O 4.045395 3.490246 5.232212 5.375860 4.627739 11 12 13 14 15 11 C 0.000000 12 C 2.942982 0.000000 13 H 1.080352 2.701478 0.000000 14 H 1.080346 4.023223 1.801382 0.000000 15 H 2.700989 1.080676 2.083488 3.724341 0.000000 16 H 4.023185 1.080449 3.724249 5.103449 1.801070 17 S 4.183758 3.746565 4.624798 4.821821 4.389395 18 O 3.750999 4.335739 4.422388 4.099806 4.818900 19 O 4.526169 3.473040 4.642463 5.295731 3.996800 16 17 18 19 16 H 0.000000 17 S 4.126592 0.000000 18 O 4.980838 1.411475 0.000000 19 O 3.631734 1.410542 2.616617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318223 0.9501341 0.8380837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2996071549 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 -0.000016 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849399731595E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913349 0.000237699 0.000688802 2 6 0.000703920 0.000192113 0.000506604 3 6 0.000825185 0.000222531 0.000555173 4 6 0.001422171 0.000347611 0.001040237 5 6 0.000867614 0.000213996 0.000623708 6 6 0.000571287 0.000177091 0.000402354 7 1 0.000090856 0.000022747 0.000067657 8 1 0.000172651 0.000028761 0.000153938 9 1 0.000076705 0.000018025 0.000057670 10 1 0.000029768 0.000010347 0.000015745 11 6 0.000012629 0.000068863 0.000025258 12 6 0.000141545 0.000093039 0.000023801 13 1 -0.000060001 0.000012092 -0.000037959 14 1 0.000000520 0.000002796 -0.000000294 15 1 -0.000016929 0.000004745 -0.000017312 16 1 -0.000002527 0.000003986 -0.000012446 17 16 -0.002324088 -0.000832698 -0.002274901 18 8 -0.002688247 -0.000401470 -0.001990629 19 8 -0.000736407 -0.000422274 0.000172595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688247 RMS 0.000744755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781029 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10153 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033297 -0.044707 1.707994 2 6 0 0.943989 -0.753334 0.790406 3 6 0 1.607584 0.058311 -0.264659 4 6 0 1.331593 1.506993 -0.271760 5 6 0 0.526760 2.091138 0.638000 6 6 0 -0.141556 1.291555 1.656543 7 1 0 -0.464724 -0.657054 2.460912 8 1 0 1.808466 2.085989 -1.063824 9 1 0 0.331430 3.161689 0.630963 10 1 0 -0.787992 1.815740 2.359298 11 6 0 2.425609 -0.477195 -1.185888 12 6 0 1.156447 -2.071913 0.936772 13 1 0 2.665513 -1.529335 -1.236829 14 1 0 2.907646 0.102887 -1.959373 15 1 0 1.817575 -2.646373 0.303716 16 1 0 0.674894 -2.671610 1.695618 17 16 0 -1.711720 -0.181885 -0.583062 18 8 0 -1.125822 0.758722 -1.456418 19 8 0 -1.931417 -1.574870 -0.585646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474272 0.000000 3 C 2.525935 1.487376 0.000000 4 C 2.830684 2.527352 1.474755 0.000000 5 C 2.439308 2.878945 2.472925 1.347830 0.000000 6 C 1.348636 2.471876 2.876004 2.436172 1.457191 7 H 1.090816 2.187311 3.497848 3.921396 3.443633 8 H 3.920977 3.499606 2.188721 1.090876 2.130493 9 H 3.395565 3.965861 3.472991 2.133836 1.088248 10 H 2.135410 3.472941 3.963898 3.392703 2.183411 11 C 3.779518 2.485396 1.343352 2.443256 3.678115 12 C 2.442501 1.343582 2.486928 3.781506 4.220990 13 H 4.219557 2.770470 2.141249 3.453981 4.604027 14 H 4.661893 3.485735 2.136400 2.702498 4.045752 15 H 3.453159 2.140938 2.771725 4.221113 4.921580 16 H 2.704148 2.138130 3.487844 4.665034 4.881010 17 S 2.883199 3.043971 3.343180 3.494420 3.415907 18 O 3.464470 3.408614 3.063066 2.828819 2.982105 19 O 3.385599 3.291869 3.910862 4.499294 4.580345 6 7 8 9 10 6 C 0.000000 7 H 2.132728 0.000000 8 H 3.440073 5.011530 0.000000 9 H 2.184704 4.308756 2.492201 0.000000 10 H 1.089272 2.495904 4.304926 2.460046 0.000000 11 C 4.218795 4.656772 2.639257 4.574714 5.305952 12 C 3.676384 2.636858 4.660006 5.307049 4.573649 13 H 4.920229 4.922656 3.719547 5.562580 6.004027 14 H 4.877030 5.611534 2.437807 4.764767 5.936542 15 H 4.601697 3.717495 4.926002 6.004107 5.561011 16 H 4.046578 2.437793 5.615536 5.939599 4.766215 17 S 3.106810 3.323637 4.214984 4.102171 3.674406 18 O 3.308053 4.217457 3.244351 3.500714 3.973802 19 O 4.055540 3.503582 5.255214 5.388471 4.634258 11 12 13 14 15 11 C 0.000000 12 C 2.942717 0.000000 13 H 1.080346 2.701150 0.000000 14 H 1.080339 4.022948 1.801346 0.000000 15 H 2.700733 1.080673 2.083279 3.724011 0.000000 16 H 4.022877 1.080452 3.723788 5.103133 1.801041 17 S 4.191432 3.756126 4.626359 4.828444 4.394997 18 O 3.770058 4.352999 4.433694 4.117275 4.832838 19 O 4.533085 3.478464 4.643046 5.302691 3.999253 16 17 18 19 16 H 0.000000 17 S 4.133647 0.000000 18 O 4.994505 1.410945 0.000000 19 O 3.633161 1.410206 2.617801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296640 0.9414450 0.8320804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142613328 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000396 0.000137 0.000266 Rot= 1.000000 -0.000062 -0.000014 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889362750155E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796232 0.000206047 0.000591360 2 6 0.000625077 0.000170657 0.000444095 3 6 0.000732265 0.000196851 0.000489713 4 6 0.001260718 0.000300233 0.000917941 5 6 0.000849256 0.000204389 0.000613868 6 6 0.000577054 0.000171754 0.000402735 7 1 0.000074663 0.000018814 0.000055384 8 1 0.000149559 0.000024411 0.000132410 9 1 0.000078858 0.000017722 0.000059368 10 1 0.000034614 0.000011020 0.000020220 11 6 0.000053637 0.000079927 0.000049351 12 6 0.000171229 0.000093831 0.000059050 13 1 -0.000047417 0.000012931 -0.000030092 14 1 0.000005048 0.000004758 0.000003103 15 1 -0.000008187 0.000005345 -0.000010189 16 1 0.000002393 0.000005011 -0.000006806 17 16 -0.002193359 -0.000750718 -0.002094687 18 8 -0.002483344 -0.000395442 -0.001833910 19 8 -0.000678295 -0.000377541 0.000137086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483344 RMS 0.000686116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40661 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041688 -0.042467 1.714169 2 6 0 0.950525 -0.751326 0.795056 3 6 0 1.615059 0.060495 -0.259232 4 6 0 1.344846 1.510150 -0.261976 5 6 0 0.536147 2.093378 0.644725 6 6 0 -0.135139 1.293295 1.661118 7 1 0 -0.455785 -0.654737 2.467483 8 1 0 1.828076 2.090418 -1.049224 9 1 0 0.342050 3.164205 0.638881 10 1 0 -0.783224 1.817331 2.362413 11 6 0 2.426592 -0.476312 -1.185449 12 6 0 1.158527 -2.071026 0.937623 13 1 0 2.660665 -1.529536 -1.240798 14 1 0 2.908664 0.103704 -1.958952 15 1 0 1.817252 -2.646040 0.302576 16 1 0 0.675446 -2.671149 1.695163 17 16 0 -1.720722 -0.184882 -0.591454 18 8 0 -1.145752 0.755644 -1.471362 19 8 0 -1.936942 -1.578083 -0.584612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474189 0.000000 3 C 2.525947 1.487340 0.000000 4 C 2.830899 2.527267 1.474626 0.000000 5 C 2.439269 2.878654 2.472611 1.347686 0.000000 6 C 1.348459 2.471680 2.875888 2.436323 1.457330 7 H 1.090796 2.187247 3.497846 3.921601 3.443619 8 H 3.921317 3.499568 2.188619 1.090863 2.130388 9 H 3.395468 3.965603 3.472776 2.133786 1.088291 10 H 2.135310 3.472821 3.963742 3.392707 2.183436 11 C 3.779388 2.485319 1.343364 2.443155 3.677857 12 C 2.442418 1.343577 2.486818 3.781346 4.220831 13 H 4.219271 2.770359 2.141252 3.453861 4.603725 14 H 4.661839 3.485677 2.136430 2.702470 4.045588 15 H 3.453088 2.140957 2.771613 4.220877 4.921421 16 H 2.704067 2.138126 3.487751 4.664949 4.880937 17 S 2.905558 3.062487 3.361251 3.518436 3.436868 18 O 3.492077 3.435401 3.094280 2.869664 3.015981 19 O 3.399631 3.305219 3.925241 4.517899 4.594243 6 7 8 9 10 6 C 0.000000 7 H 2.132573 0.000000 8 H 3.440286 5.011899 0.000000 9 H 2.184715 4.308670 2.492186 0.000000 10 H 1.089240 2.495871 4.304966 2.459852 0.000000 11 C 4.218639 4.656592 2.639107 4.574589 5.305756 12 C 3.676367 2.636732 4.659772 5.306932 4.573811 13 H 4.919960 4.922284 3.719405 5.562407 6.003750 14 H 4.876963 5.611424 2.437686 4.764758 5.936392 15 H 4.601720 3.717366 4.925598 6.004021 5.561212 16 H 4.046606 2.437639 5.615402 5.939549 4.766486 17 S 3.126205 3.343340 4.240343 4.121302 3.689591 18 O 3.335092 4.240251 3.286864 3.530983 3.994551 19 O 4.066277 3.515917 5.277227 5.401855 4.641643 11 12 13 14 15 11 C 0.000000 12 C 2.942539 0.000000 13 H 1.080340 2.700953 0.000000 14 H 1.080333 4.022758 1.801311 0.000000 15 H 2.700599 1.080668 2.083250 3.723813 0.000000 16 H 4.022654 1.080454 3.723471 5.102904 1.801013 17 S 4.199759 3.766390 4.628854 4.835757 4.401573 18 O 3.789605 4.370695 4.445674 4.135342 4.847443 19 O 4.540412 3.484554 4.644451 5.310096 4.002700 16 17 18 19 16 H 0.000000 17 S 4.141469 0.000000 18 O 5.008648 1.410467 0.000000 19 O 3.635483 1.409897 2.618891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276040 0.9327042 0.8260039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3296117127 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 -0.000012 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925996103473E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698161 0.000179635 0.000511372 2 6 0.000556471 0.000152335 0.000390578 3 6 0.000649483 0.000174599 0.000432265 4 6 0.001115877 0.000259420 0.000808636 5 6 0.000821314 0.000194011 0.000597153 6 6 0.000575248 0.000165348 0.000400328 7 1 0.000061670 0.000015679 0.000045431 8 1 0.000129397 0.000020828 0.000113291 9 1 0.000079135 0.000016948 0.000059683 10 1 0.000038153 0.000011450 0.000023777 11 6 0.000086406 0.000085823 0.000067959 12 6 0.000194223 0.000092709 0.000085873 13 1 -0.000036674 0.000013074 -0.000023385 14 1 0.000008614 0.000005980 0.000005686 15 1 -0.000001238 0.000005708 -0.000004644 16 1 0.000006553 0.000005625 -0.000002194 17 16 -0.002071223 -0.000676646 -0.001932868 18 8 -0.002285512 -0.000385968 -0.001683485 19 8 -0.000626056 -0.000336560 0.000104543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285512 RMS 0.000632316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71170 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049738 -0.040313 1.720022 2 6 0 0.956887 -0.749395 0.799531 3 6 0 1.622307 0.062593 -0.254020 4 6 0 1.357611 1.513151 -0.252574 5 6 0 0.546004 2.095670 0.651800 6 6 0 -0.128196 1.295109 1.666049 7 1 0 -0.447672 -0.652583 2.473349 8 1 0 1.846483 2.094519 -1.035498 9 1 0 0.353549 3.166840 0.647453 10 1 0 -0.777542 1.819050 2.366200 11 6 0 2.427979 -0.475292 -1.184732 12 6 0 1.161029 -2.070041 0.938824 13 1 0 2.656681 -1.529466 -1.244161 14 1 0 2.910198 0.104721 -1.958136 15 1 0 1.817702 -2.645524 0.302090 16 1 0 0.676612 -2.670516 1.695232 17 16 0 -1.729995 -0.187827 -0.599896 18 8 0 -1.165697 0.752398 -1.486317 19 8 0 -1.942511 -1.581232 -0.583768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474116 0.000000 3 C 2.525946 1.487306 0.000000 4 C 2.831063 2.527176 1.474511 0.000000 5 C 2.439222 2.878376 2.472315 1.347564 0.000000 6 C 1.348305 2.471488 2.875764 2.436448 1.457445 7 H 1.090776 2.187195 3.497832 3.921748 3.443592 8 H 3.921567 3.499509 2.188536 1.090850 2.130310 9 H 3.395370 3.965355 3.472571 2.133748 1.088330 10 H 2.135221 3.472694 3.963580 3.392703 2.183451 11 C 3.779263 2.485265 1.343373 2.443053 3.677570 12 C 2.442342 1.343571 2.486721 3.781182 4.220638 13 H 4.219017 2.770286 2.141252 3.453743 4.603394 14 H 4.661771 3.485637 2.136457 2.702432 4.045375 15 H 3.453021 2.140971 2.771522 4.220653 4.921223 16 H 2.703988 2.138116 3.487665 4.664845 4.880813 17 S 2.927666 3.081085 3.379389 3.542212 3.458507 18 O 3.519415 3.462058 3.125277 2.909974 3.050549 19 O 3.413347 3.318430 3.939394 4.536045 4.608573 6 7 8 9 10 6 C 0.000000 7 H 2.132440 0.000000 8 H 3.440460 5.012157 0.000000 9 H 2.184718 4.308578 2.492197 0.000000 10 H 1.089209 2.495849 4.304989 2.459674 0.000000 11 C 4.218447 4.656431 2.639003 4.574416 5.305514 12 C 3.676301 2.636640 4.659545 5.306773 4.573892 13 H 4.919663 4.921971 3.719306 5.562186 6.003428 14 H 4.876841 5.611315 2.437632 4.764674 5.936180 15 H 4.601684 3.717270 4.925240 6.003882 5.561319 16 H 4.046572 2.437525 5.615251 5.939439 4.766651 17 S 3.146325 3.362318 4.264979 4.141355 3.705731 18 O 3.362789 4.262450 3.328326 3.562388 4.016254 19 O 4.077591 3.527449 5.298272 5.415901 4.649879 11 12 13 14 15 11 C 0.000000 12 C 2.942427 0.000000 13 H 1.080334 2.700855 0.000000 14 H 1.080326 4.022631 1.801278 0.000000 15 H 2.700553 1.080662 2.083353 3.723711 0.000000 16 H 4.022498 1.080456 3.723265 5.102740 1.800988 17 S 4.208730 3.777354 4.632277 4.843737 4.409083 18 O 3.809551 4.388749 4.458264 4.153916 4.862607 19 O 4.548125 3.491301 4.646651 5.317905 4.007077 16 17 18 19 16 H 0.000000 17 S 4.150074 0.000000 18 O 5.023215 1.410034 0.000000 19 O 3.638706 1.409610 2.619898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256323 0.9239292 0.8198649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8461892555 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 -0.000010 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959598312909E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617482 0.000157934 0.000447021 2 6 0.000497665 0.000136577 0.000345553 3 6 0.000576552 0.000155298 0.000382347 4 6 0.000986432 0.000224492 0.000711683 5 6 0.000785312 0.000182690 0.000574200 6 6 0.000566867 0.000157732 0.000395040 7 1 0.000051586 0.000013271 0.000037616 8 1 0.000111835 0.000017880 0.000096538 9 1 0.000077772 0.000015802 0.000058737 10 1 0.000040524 0.000011605 0.000026442 11 6 0.000111203 0.000087884 0.000081612 12 6 0.000210527 0.000090140 0.000105267 13 1 -0.000027668 0.000012738 -0.000017756 14 1 0.000011215 0.000006649 0.000007526 15 1 0.000004005 0.000005880 -0.000000492 16 1 0.000009919 0.000005927 0.000001473 17 16 -0.001956881 -0.000609971 -0.001787162 18 8 -0.002095249 -0.000373464 -0.001540415 19 8 -0.000579097 -0.000299067 0.000074770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095249 RMS 0.000582874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01679 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057537 -0.038232 1.725636 2 6 0 0.963111 -0.747531 0.803867 3 6 0 1.629344 0.064613 -0.249005 4 6 0 1.369891 1.516004 -0.243551 5 6 0 0.556233 2.097998 0.659162 6 6 0 -0.120771 1.296989 1.671324 7 1 0 -0.440195 -0.650567 2.478669 8 1 0 1.863727 2.098315 -1.022632 9 1 0 0.365744 3.169560 0.656555 10 1 0 -0.771011 1.820886 2.370631 11 6 0 2.429736 -0.474162 -1.183758 12 6 0 1.163925 -2.068973 0.940340 13 1 0 2.653511 -1.529169 -1.246945 14 1 0 2.912189 0.105893 -1.956976 15 1 0 1.818834 -2.644855 0.302163 16 1 0 0.678369 -2.669737 1.695789 17 16 0 -1.739546 -0.190719 -0.608404 18 8 0 -1.185576 0.748998 -1.501227 19 8 0 -1.948135 -1.584312 -0.583130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474051 0.000000 3 C 2.525938 1.487274 0.000000 4 C 2.831187 2.527082 1.474409 0.000000 5 C 2.439169 2.878111 2.472041 1.347460 0.000000 6 C 1.348169 2.471304 2.875642 2.436553 1.457539 7 H 1.090756 2.187151 3.497811 3.921852 3.443557 8 H 3.921751 3.499435 2.188465 1.090838 2.130251 9 H 3.395270 3.965117 3.472380 2.133718 1.088365 10 H 2.135142 3.472563 3.963420 3.392693 2.183460 11 C 3.779145 2.485231 1.343379 2.442953 3.677278 12 C 2.442271 1.343562 2.486634 3.781015 4.220426 13 H 4.218793 2.770242 2.141248 3.453630 4.603060 14 H 4.661699 3.485612 2.136483 2.702391 4.045143 15 H 3.452959 2.140982 2.771445 4.220438 4.921002 16 H 2.703912 2.138102 3.487585 4.664726 4.880657 17 S 2.949661 3.099823 3.397614 3.565756 3.480739 18 O 3.546506 3.488541 3.155981 2.949654 3.085608 19 O 3.426877 3.331564 3.953347 4.553742 4.623262 6 7 8 9 10 6 C 0.000000 7 H 2.132326 0.000000 8 H 3.440603 5.012336 0.000000 9 H 2.184714 4.308481 2.492225 0.000000 10 H 1.089179 2.495835 4.305002 2.459510 0.000000 11 C 4.218241 4.656285 2.638933 4.574224 5.305253 12 C 3.676204 2.636575 4.659321 5.306586 4.573916 13 H 4.919360 4.921703 3.719237 5.561947 6.003089 14 H 4.876691 5.611208 2.437626 4.764555 5.935937 15 H 4.601608 3.717200 4.924912 6.003706 5.561357 16 H 4.046497 2.437444 5.615088 5.939287 4.766740 17 S 3.167154 3.380798 4.288920 4.162192 3.722803 18 O 3.391044 4.284151 3.368672 3.594682 4.038824 19 O 4.089464 3.538415 5.318383 5.430484 4.658937 11 12 13 14 15 11 C 0.000000 12 C 2.942362 0.000000 13 H 1.080328 2.700828 0.000000 14 H 1.080320 4.022550 1.801246 0.000000 15 H 2.700568 1.080656 2.083549 3.723674 0.000000 16 H 4.022391 1.080456 3.723139 5.102624 1.800965 17 S 4.218327 3.789009 4.636608 4.852346 4.417463 18 O 3.829802 4.407081 4.471386 4.172884 4.878210 19 O 4.556198 3.498682 4.649606 5.326067 4.012300 16 17 18 19 16 H 0.000000 17 S 4.159465 0.000000 18 O 5.038150 1.409640 0.000000 19 O 3.642821 1.409344 2.620827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237385 0.9151349 0.8136742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3644019197 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000476 0.000153 0.000326 Rot= 1.000000 -0.000055 -0.000010 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990433219238E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552271 0.000140239 0.000396351 2 6 0.000447873 0.000122918 0.000308257 3 6 0.000512837 0.000138506 0.000339313 4 6 0.000871055 0.000194715 0.000626172 5 6 0.000743045 0.000170518 0.000546045 6 6 0.000553073 0.000149038 0.000387107 7 1 0.000044041 0.000011468 0.000031725 8 1 0.000096566 0.000015446 0.000082020 9 1 0.000075037 0.000014418 0.000056716 10 1 0.000041891 0.000011499 0.000028295 11 6 0.000128703 0.000087215 0.000091006 12 6 0.000220567 0.000086494 0.000118311 13 1 -0.000020247 0.000012105 -0.000013094 14 1 0.000012912 0.000006912 0.000008712 15 1 0.000007707 0.000005894 0.000002459 16 1 0.000012513 0.000005999 0.000004304 17 16 -0.001849593 -0.000550049 -0.001655495 18 8 -0.001913435 -0.000358483 -0.001405808 19 8 -0.000536817 -0.000264852 0.000047604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913435 RMS 0.000537403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32190 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065184 -0.036209 1.731103 2 6 0 0.969242 -0.745722 0.808104 3 6 0 1.636190 0.066564 -0.244164 4 6 0 1.381692 1.518718 -0.234900 5 6 0 0.566733 2.100343 0.666744 6 6 0 -0.112906 1.298925 1.676928 7 1 0 -0.433147 -0.648656 2.483620 8 1 0 1.879855 2.101831 -1.010602 9 1 0 0.378445 3.172329 0.666054 10 1 0 -0.763701 1.822824 2.375673 11 6 0 2.431826 -0.472947 -1.182552 12 6 0 1.167180 -2.067838 0.942137 13 1 0 2.651099 -1.528682 -1.249186 14 1 0 2.914565 0.107179 -1.955528 15 1 0 1.820539 -2.644062 0.302693 16 1 0 0.680684 -2.668839 1.696791 17 16 0 -1.749381 -0.193553 -0.616995 18 8 0 -1.205310 0.745461 -1.516052 19 8 0 -1.953825 -1.587316 -0.582716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473994 0.000000 3 C 2.525926 1.487245 0.000000 4 C 2.831283 2.526987 1.474316 0.000000 5 C 2.439112 2.877860 2.471790 1.347371 0.000000 6 C 1.348049 2.471130 2.875526 2.436641 1.457618 7 H 1.090736 2.187114 3.497785 3.921926 3.443514 8 H 3.921887 3.499353 2.188404 1.090826 2.130208 9 H 3.395170 3.964889 3.472204 2.133694 1.088397 10 H 2.135071 3.472434 3.963266 3.392681 2.183463 11 C 3.779038 2.485211 1.343385 2.442859 3.676995 12 C 2.442208 1.343553 2.486554 3.780848 4.220202 13 H 4.218597 2.770219 2.141242 3.453523 4.602737 14 H 4.661630 3.485598 2.136507 2.702352 4.044914 15 H 3.452901 2.140991 2.771376 4.220229 4.920766 16 H 2.703842 2.138085 3.487510 4.664599 4.880479 17 S 2.971695 3.118767 3.415956 3.589079 3.503474 18 O 3.573399 3.514826 3.186334 2.988621 3.120967 19 O 3.440362 3.344694 3.967133 4.571006 4.638231 6 7 8 9 10 6 C 0.000000 7 H 2.132224 0.000000 8 H 3.440723 5.012459 0.000000 9 H 2.184704 4.308382 2.492263 0.000000 10 H 1.089151 2.495824 4.305009 2.459361 0.000000 11 C 4.218036 4.656153 2.638886 4.574031 5.304991 12 C 3.676089 2.636530 4.659102 5.306380 4.573902 13 H 4.919068 4.921469 3.719189 5.561709 6.002754 14 H 4.876534 5.611105 2.437652 4.764425 5.935688 15 H 4.601508 3.717147 4.924607 6.003505 5.561350 16 H 4.046398 2.437388 5.614916 5.939109 4.766778 17 S 3.188672 3.399030 4.312201 4.183661 3.740776 18 O 3.419764 4.305482 3.407853 3.627610 4.062174 19 O 4.101873 3.549079 5.337602 5.445469 4.668782 11 12 13 14 15 11 C 0.000000 12 C 2.942331 0.000000 13 H 1.080323 2.700851 0.000000 14 H 1.080313 4.022501 1.801216 0.000000 15 H 2.700623 1.080648 2.083801 3.723679 0.000000 16 H 4.022320 1.080456 3.723073 5.102543 1.800942 17 S 4.228524 3.801336 4.641816 4.861534 4.426640 18 O 3.850260 4.425613 4.484957 4.192126 4.894125 19 O 4.564598 3.506671 4.653272 5.334525 4.018268 16 17 18 19 16 H 0.000000 17 S 4.169636 0.000000 18 O 5.053393 1.409278 0.000000 19 O 3.647805 1.409094 2.621687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219123 0.9063339 0.8074415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8845257043 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 -0.000009 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873719262E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500424 0.000125786 0.000357305 2 6 0.000406076 0.000110974 0.000277783 3 6 0.000457454 0.000123801 0.000302429 4 6 0.000768394 0.000169371 0.000551031 5 6 0.000696314 0.000157729 0.000513998 6 6 0.000535147 0.000139590 0.000376993 7 1 0.000038630 0.000010130 0.000027518 8 1 0.000083282 0.000013431 0.000069525 9 1 0.000071229 0.000012929 0.000053851 10 1 0.000042437 0.000011171 0.000029447 11 6 0.000139839 0.000084689 0.000096878 12 6 0.000225080 0.000082064 0.000126113 13 1 -0.000014215 0.000011293 -0.000009268 14 1 0.000013818 0.000006901 0.000009352 15 1 0.000010077 0.000005782 0.000004406 16 1 0.000014414 0.000005906 0.000006422 17 16 -0.001748629 -0.000496267 -0.001536141 18 8 -0.001741119 -0.000341656 -0.001280584 19 8 -0.000498652 -0.000233625 0.000022942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748629 RMS 0.000495602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62700 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072782 -0.034228 1.736520 2 6 0 0.975324 -0.743958 0.812288 3 6 0 1.642867 0.068453 -0.239468 4 6 0 1.393020 1.521303 -0.226609 5 6 0 0.577404 2.102687 0.674481 6 6 0 -0.104641 1.300907 1.682848 7 1 0 -0.426314 -0.646817 2.488384 8 1 0 1.894915 2.105089 -0.999379 9 1 0 0.391462 3.175111 0.675815 10 1 0 -0.755679 1.824849 2.381292 11 6 0 2.434209 -0.471667 -1.181138 12 6 0 1.170753 -2.066652 0.944178 13 1 0 2.649384 -1.528037 -1.250917 14 1 0 2.917249 0.108547 -1.953850 15 1 0 1.822699 -2.643177 0.303578 16 1 0 0.683516 -2.667845 1.698198 17 16 0 -1.759507 -0.196328 -0.625684 18 8 0 -1.224832 0.741802 -1.530760 19 8 0 -1.959591 -1.590241 -0.582541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473942 0.000000 3 C 2.525913 1.487217 0.000000 4 C 2.831357 2.526892 1.474233 0.000000 5 C 2.439052 2.877624 2.471563 1.347294 0.000000 6 C 1.347941 2.470966 2.875418 2.436718 1.457684 7 H 1.090716 2.187081 3.497756 3.921978 3.443467 8 H 3.921988 3.499265 2.188351 1.090815 2.130175 9 H 3.395071 3.964672 3.472043 2.133675 1.088425 10 H 2.135005 3.472307 3.963122 3.392669 2.183463 11 C 3.778944 2.485203 1.343389 2.442771 3.676730 12 C 2.442149 1.343542 2.486479 3.780683 4.219974 13 H 4.218426 2.770211 2.141234 3.453423 4.602435 14 H 4.661567 3.485592 2.136530 2.702316 4.044699 15 H 3.452847 2.140996 2.771313 4.220026 4.920524 16 H 2.703776 2.138067 3.487439 4.664466 4.880290 17 S 2.993921 3.137987 3.434446 3.612194 3.526620 18 O 3.600159 3.540910 3.216291 3.026810 3.156446 19 O 3.453948 3.357896 3.980787 4.587853 4.653403 6 7 8 9 10 6 C 0.000000 7 H 2.132133 0.000000 8 H 3.440825 5.012542 0.000000 9 H 2.184691 4.308282 2.492307 0.000000 10 H 1.089123 2.495814 4.305011 2.459226 0.000000 11 C 4.217843 4.656034 2.638854 4.573847 5.304741 12 C 3.675965 2.636499 4.658889 5.306165 4.573863 13 H 4.918796 4.921263 3.719153 5.561485 6.002436 14 H 4.876384 5.611009 2.437697 4.764300 5.935449 15 H 4.601395 3.717108 4.924322 6.003289 5.561312 16 H 4.046285 2.437349 5.614741 5.938914 4.766781 17 S 3.210859 3.417274 4.334855 4.205612 3.759618 18 O 3.448870 4.326594 3.445829 3.660925 4.086227 19 O 4.114798 3.559714 5.355971 5.460722 4.679375 11 12 13 14 15 11 C 0.000000 12 C 2.942322 0.000000 13 H 1.080318 2.700906 0.000000 14 H 1.080305 4.022474 1.801186 0.000000 15 H 2.700700 1.080641 2.084082 3.723708 0.000000 16 H 4.022275 1.080454 3.723047 5.102487 1.800920 17 S 4.239292 3.814315 4.647869 4.871244 4.436530 18 O 3.870829 4.444272 4.498892 4.211514 4.910227 19 O 4.573292 3.515237 4.657601 5.343214 4.024873 16 17 18 19 16 H 0.000000 17 S 4.180572 0.000000 18 O 5.068891 1.408946 0.000000 19 O 3.653630 1.408860 2.622483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201429 0.8975365 0.8011762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4067291282 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472581562E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459773 0.000113845 0.000327867 2 6 0.000371129 0.000100441 0.000253115 3 6 0.000409378 0.000110848 0.000270931 4 6 0.000677061 0.000147740 0.000485074 5 6 0.000646870 0.000144655 0.000479447 6 6 0.000514387 0.000129770 0.000365337 7 1 0.000034943 0.000009120 0.000024734 8 1 0.000071705 0.000011756 0.000058815 9 1 0.000066639 0.000011452 0.000050371 10 1 0.000042347 0.000010673 0.000030039 11 6 0.000145701 0.000080976 0.000099983 12 6 0.000224992 0.000077095 0.000129748 13 1 -0.000009369 0.000010392 -0.000006149 14 1 0.000014073 0.000006708 0.000009559 15 1 0.000011353 0.000005565 0.000005542 16 1 0.000015711 0.000005694 0.000007947 17 16 -0.001653301 -0.000447966 -0.001427673 18 8 -0.001579294 -0.000323580 -0.001165416 19 8 -0.000464095 -0.000205186 0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653301 RMS 0.000457231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93211 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080434 -0.032276 1.741979 2 6 0 0.981404 -0.742231 0.816462 3 6 0 1.649395 0.070286 -0.234891 4 6 0 1.403880 1.523765 -0.218669 5 6 0 0.588151 2.105012 0.682308 6 6 0 -0.096010 1.302921 1.689073 7 1 0 -0.419482 -0.645018 2.493143 8 1 0 1.908941 2.108112 -0.988933 9 1 0 0.404615 3.177872 0.685710 10 1 0 -0.747003 1.826942 2.387459 11 6 0 2.436843 -0.470339 -1.179536 12 6 0 1.174605 -2.065432 0.946430 13 1 0 2.648309 -1.527261 -1.252172 14 1 0 2.920159 0.109968 -1.951994 15 1 0 1.825199 -2.642233 0.304718 16 1 0 0.686822 -2.666778 1.699971 17 16 0 -1.769924 -0.199039 -0.634485 18 8 0 -1.244081 0.738035 -1.545335 19 8 0 -1.965442 -1.593080 -0.582619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473895 0.000000 3 C 2.525901 1.487192 0.000000 4 C 2.831416 2.526800 1.474158 0.000000 5 C 2.438992 2.877402 2.471357 1.347227 0.000000 6 C 1.347844 2.470814 2.875321 2.436785 1.457739 7 H 1.090695 2.187051 3.497725 3.922014 3.443416 8 H 3.922063 3.499175 2.188304 1.090804 2.130151 9 H 3.394975 3.964466 3.471898 2.133659 1.088451 10 H 2.134945 3.472186 3.962989 3.392656 2.183460 11 C 3.778864 2.485203 1.343392 2.442689 3.676488 12 C 2.442096 1.343532 2.486410 3.780523 4.219750 13 H 4.218282 2.770215 2.141225 3.453331 4.602160 14 H 4.661514 3.485594 2.136553 2.702285 4.044504 15 H 3.452796 2.141000 2.771253 4.219832 4.920285 16 H 2.703715 2.138048 3.487372 4.664334 4.880099 17 S 3.016491 3.157548 3.453108 3.635105 3.550087 18 O 3.626866 3.566799 3.245822 3.064166 3.191880 19 O 3.467776 3.371242 3.994339 4.604292 4.668700 6 7 8 9 10 6 C 0.000000 7 H 2.132048 0.000000 8 H 3.440912 5.012597 0.000000 9 H 2.184675 4.308183 2.492351 0.000000 10 H 1.089097 2.495802 4.305010 2.459102 0.000000 11 C 4.217667 4.655929 2.638829 4.573679 5.304510 12 C 3.675838 2.636477 4.658684 5.305949 4.573808 13 H 4.918551 4.921085 3.719125 5.561279 6.002144 14 H 4.876247 5.610922 2.437751 4.764188 5.935228 15 H 4.601275 3.717077 4.924055 6.003069 5.561255 16 H 4.046166 2.437323 5.614566 5.938713 4.766762 17 S 3.233697 3.435789 4.356906 4.227891 3.779301 18 O 3.478299 4.347655 3.482563 3.694397 4.110921 19 O 4.128218 3.570591 5.373523 5.476113 4.690683 11 12 13 14 15 11 C 0.000000 12 C 2.942328 0.000000 13 H 1.080313 2.700978 0.000000 14 H 1.080298 4.022460 1.801158 0.000000 15 H 2.700785 1.080633 2.084365 3.723747 0.000000 16 H 4.022248 1.080451 3.723047 5.102447 1.800899 17 S 4.250597 3.827920 4.654728 4.881413 4.447045 18 O 3.891424 4.462999 4.513115 4.230926 4.926397 19 O 4.582244 3.524344 4.662545 5.352069 4.032003 16 17 18 19 16 H 0.000000 17 S 4.192258 0.000000 18 O 5.084600 1.408640 0.000000 19 O 3.660267 1.408640 2.623219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184195 0.8887522 0.7948874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9311153286 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 -0.000011 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859910946E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428242 0.000103785 0.000306134 2 6 0.000341860 0.000091074 0.000233259 3 6 0.000367541 0.000099367 0.000244034 4 6 0.000595691 0.000129189 0.000427126 5 6 0.000596319 0.000131624 0.000443729 6 6 0.000491980 0.000119939 0.000352805 7 1 0.000032589 0.000008326 0.000023100 8 1 0.000061574 0.000010354 0.000049637 9 1 0.000061549 0.000010077 0.000046510 10 1 0.000041805 0.000010065 0.000030207 11 6 0.000147413 0.000076559 0.000101019 12 6 0.000221275 0.000071776 0.000130197 13 1 -0.000005499 0.000009456 -0.000003611 14 1 0.000013823 0.000006407 0.000009442 15 1 0.000011759 0.000005277 0.000006056 16 1 0.000016519 0.000005403 0.000008998 17 16 -0.001562936 -0.000404528 -0.001328946 18 8 -0.001428786 -0.000304819 -0.001060635 19 8 -0.000432716 -0.000179333 -0.000019062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562936 RMS 0.000422087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230692 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23722 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088236 -0.030342 1.747572 2 6 0 0.987524 -0.740534 0.820669 3 6 0 1.655793 0.072069 -0.230407 4 6 0 1.414266 1.526110 -0.211071 5 6 0 0.598886 2.107303 0.690170 6 6 0 -0.087041 1.304957 1.695597 7 1 0 -0.412452 -0.643232 2.498068 8 1 0 1.921956 2.110915 -0.979243 9 1 0 0.417735 3.180582 0.695619 10 1 0 -0.737718 1.829087 2.394154 11 6 0 2.439690 -0.468978 -1.177765 12 6 0 1.178697 -2.064192 0.948864 13 1 0 2.647824 -1.526375 -1.252978 14 1 0 2.923217 0.111421 -1.950011 15 1 0 1.827924 -2.641258 0.306020 16 1 0 0.690562 -2.665659 1.702076 17 16 0 -1.780630 -0.201682 -0.643410 18 8 0 -1.263009 0.734173 -1.559768 19 8 0 -1.971384 -1.595827 -0.582964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473852 0.000000 3 C 2.525891 1.487169 0.000000 4 C 2.831463 2.526712 1.474091 0.000000 5 C 2.438932 2.877194 2.471172 1.347169 0.000000 6 C 1.347756 2.470672 2.875235 2.436846 1.457786 7 H 1.090673 2.187023 3.497695 3.922038 3.443363 8 H 3.922121 3.499087 2.188262 1.090795 2.130132 9 H 3.394880 3.964272 3.471767 2.133645 1.088473 10 H 2.134888 3.472070 3.962869 3.392644 2.183456 11 C 3.778801 2.485210 1.343396 2.442614 3.676270 12 C 2.442045 1.343522 2.486345 3.780372 4.219535 13 H 4.218164 2.770227 2.141215 3.453245 4.601911 14 H 4.661474 3.485600 2.136575 2.702256 4.044331 15 H 3.452748 2.141002 2.771196 4.219651 4.920055 16 H 2.703657 2.138029 3.487308 4.664205 4.879910 17 S 3.039542 3.177509 3.471960 3.657806 3.573786 18 O 3.653607 3.592512 3.274902 3.100637 3.227129 19 O 3.481979 3.384796 4.007815 4.620327 4.684051 6 7 8 9 10 6 C 0.000000 7 H 2.131969 0.000000 8 H 3.440989 5.012632 0.000000 9 H 2.184657 4.308085 2.492394 0.000000 10 H 1.089071 2.495788 4.305008 2.458991 0.000000 11 C 4.217514 4.655838 2.638807 4.573528 5.304303 12 C 3.675713 2.636459 4.658492 5.305738 4.573744 13 H 4.918336 4.920934 3.719099 5.561095 6.001883 14 H 4.876130 5.610847 2.437805 4.764090 5.935031 15 H 4.601155 3.717052 4.923809 6.002853 5.561188 16 H 4.046047 2.437305 5.614397 5.938512 4.766728 17 S 3.257170 3.454817 4.378359 4.250355 3.799800 18 O 3.508004 4.368836 3.518015 3.727813 4.136214 19 O 4.142117 3.581964 5.390275 5.491516 4.702680 11 12 13 14 15 11 C 0.000000 12 C 2.942340 0.000000 13 H 1.080309 2.701054 0.000000 14 H 1.080289 4.022452 1.801131 0.000000 15 H 2.700866 1.080625 2.084629 3.723786 0.000000 16 H 4.022231 1.080447 3.723062 5.102417 1.800878 17 S 4.262403 3.842121 4.662358 4.891975 4.458095 18 O 3.911966 4.481742 4.527562 4.250248 4.942527 19 O 4.591422 3.533960 4.668065 5.361030 4.039550 16 17 18 19 16 H 0.000000 17 S 4.204673 0.000000 18 O 5.100482 1.408356 0.000000 19 O 3.667684 1.408432 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167313 0.8799900 0.7885847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4577686711 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 -0.000013 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054492332E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403906 0.000095101 0.000290387 2 6 0.000317177 0.000082674 0.000217270 3 6 0.000330926 0.000089104 0.000221005 4 6 0.000522991 0.000113193 0.000376091 5 6 0.000546030 0.000118921 0.000408022 6 6 0.000468970 0.000110406 0.000340000 7 1 0.000031233 0.000007667 0.000022349 8 1 0.000052663 0.000009170 0.000041754 9 1 0.000056210 0.000008856 0.000042476 10 1 0.000040973 0.000009393 0.000030080 11 6 0.000146022 0.000071794 0.000100593 12 6 0.000214855 0.000066282 0.000128338 13 1 -0.000002404 0.000008519 -0.000001534 14 1 0.000013203 0.000006044 0.000009097 15 1 0.000011508 0.000004943 0.000006111 16 1 0.000016949 0.000005060 0.000009683 17 16 -0.001476906 -0.000365406 -0.001239059 18 8 -0.001290154 -0.000285853 -0.000966226 19 8 -0.000404152 -0.000155866 -0.000036436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476906 RMS 0.000389984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54233 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096276 -0.028417 1.753381 2 6 0 0.993717 -0.738865 0.824948 3 6 0 1.662069 0.073803 -0.225996 4 6 0 1.424168 1.528340 -0.203815 5 6 0 0.609528 2.109543 0.698014 6 6 0 -0.077755 1.307003 1.702416 7 1 0 -0.405043 -0.641435 2.503319 8 1 0 1.933961 2.113512 -0.970299 9 1 0 0.430672 3.183216 0.705436 10 1 0 -0.727859 1.831268 2.401367 11 6 0 2.442716 -0.467593 -1.175839 12 6 0 1.182989 -2.062949 0.951452 13 1 0 2.647889 -1.525399 -1.253355 14 1 0 2.926354 0.112888 -1.947941 15 1 0 1.830769 -2.640280 0.307401 16 1 0 0.694698 -2.664506 1.704483 17 16 0 -1.791612 -0.204252 -0.652469 18 8 0 -1.281574 0.730232 -1.574060 19 8 0 -1.977424 -1.598474 -0.583584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473813 0.000000 3 C 2.525884 1.487147 0.000000 4 C 2.831502 2.526630 1.474030 0.000000 5 C 2.438873 2.877002 2.471006 1.347119 0.000000 6 C 1.347676 2.470542 2.875160 2.436900 1.457825 7 H 1.090651 2.186996 3.497667 3.922054 3.443307 8 H 3.922165 3.499003 2.188224 1.090785 2.130118 9 H 3.394789 3.964092 3.471649 2.133632 1.088493 10 H 2.134834 3.471960 3.962761 3.392633 2.183450 11 C 3.778755 2.485223 1.343399 2.442544 3.676076 12 C 2.441998 1.343512 2.486284 3.780233 4.219333 13 H 4.218073 2.770246 2.141204 3.453165 4.601690 14 H 4.661448 3.485611 2.136596 2.702230 4.044180 15 H 3.452703 2.141002 2.771141 4.219486 4.919840 16 H 2.703602 2.138010 3.487247 4.664084 4.879731 17 S 3.063194 3.197910 3.491004 3.680272 3.597628 18 O 3.680474 3.618071 3.303515 3.136174 3.262068 19 O 3.496672 3.398612 4.021230 4.635948 4.699383 6 7 8 9 10 6 C 0.000000 7 H 2.131894 0.000000 8 H 3.441056 5.012653 0.000000 9 H 2.184638 4.307987 2.492434 0.000000 10 H 1.089046 2.495770 4.305006 2.458889 0.000000 11 C 4.217383 4.655766 2.638784 4.573393 5.304122 12 C 3.675595 2.636444 4.658316 5.305539 4.573677 13 H 4.918152 4.920811 3.719071 5.560932 6.001656 14 H 4.876033 5.610787 2.437853 4.764006 5.934862 15 H 4.601041 3.717028 4.923587 6.002650 5.561117 16 H 4.045932 2.437290 5.614239 5.938321 4.766687 17 S 3.281262 3.474579 4.399197 4.272867 3.821103 18 O 3.537958 4.390307 3.552134 3.760987 4.162079 19 O 4.156481 3.594061 5.406229 5.506819 4.715344 11 12 13 14 15 11 C 0.000000 12 C 2.942352 0.000000 13 H 1.080304 2.701123 0.000000 14 H 1.080281 4.022446 1.801104 0.000000 15 H 2.700935 1.080617 2.084851 3.723817 0.000000 16 H 4.022219 1.080442 3.723080 5.102393 1.800856 17 S 4.274669 3.856885 4.670723 4.902860 4.469589 18 O 3.932391 4.500460 4.542180 4.269375 4.958521 19 O 4.600792 3.544048 4.674126 5.370035 4.047413 16 17 18 19 16 H 0.000000 17 S 4.217796 0.000000 18 O 5.116516 1.408094 0.000000 19 O 3.675855 1.408235 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150676 0.8712597 0.7822779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9867981781 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 -0.000016 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074051316E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385054 0.000087411 0.000279085 2 6 0.000296061 0.000075082 0.000204293 3 6 0.000298617 0.000079873 0.000201182 4 6 0.000457832 0.000099308 0.000331002 5 6 0.000497104 0.000106761 0.000373283 6 6 0.000446215 0.000101382 0.000327446 7 1 0.000030599 0.000007092 0.000022229 8 1 0.000044769 0.000008157 0.000034961 9 1 0.000050819 0.000007803 0.000038430 10 1 0.000039988 0.000008697 0.000029758 11 6 0.000142460 0.000066912 0.000099204 12 6 0.000206578 0.000060771 0.000124903 13 1 0.000000076 0.000007605 0.000000173 14 1 0.000012337 0.000005653 0.000008616 15 1 0.000010783 0.000004599 0.000005867 16 1 0.000017097 0.000004688 0.000010092 17 16 -0.001394609 -0.000330100 -0.001157164 18 8 -0.001163678 -0.000267114 -0.000881907 19 8 -0.000378103 -0.000134582 -0.000051452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394609 RMS 0.000360730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84743 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104627 -0.026496 1.759477 2 6 0 1.000010 -0.737222 0.829328 3 6 0 1.668228 0.075490 -0.221640 4 6 0 1.433564 1.530456 -0.196902 5 6 0 0.620004 2.111719 0.705796 6 6 0 -0.068168 1.309049 1.709536 7 1 0 -0.397097 -0.639610 2.509032 8 1 0 1.944941 2.115911 -0.962101 9 1 0 0.443292 3.185750 0.715071 10 1 0 -0.717445 1.833473 2.409097 11 6 0 2.445888 -0.466197 -1.173770 12 6 0 1.187446 -2.061715 0.954171 13 1 0 2.648473 -1.524347 -1.253313 14 1 0 2.929507 0.114355 -1.945819 15 1 0 1.833639 -2.639324 0.308788 16 1 0 0.699197 -2.663336 1.707169 17 16 0 -1.802851 -0.206743 -0.661668 18 8 0 -1.299746 0.726225 -1.588222 19 8 0 -1.983563 -1.601013 -0.584485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473777 0.000000 3 C 2.525881 1.487128 0.000000 4 C 2.831535 2.526555 1.473976 0.000000 5 C 2.438815 2.876826 2.470858 1.347075 0.000000 6 C 1.347602 2.470424 2.875096 2.436949 1.457859 7 H 1.090628 2.186971 3.497643 3.922063 3.443249 8 H 3.922200 3.498926 2.188189 1.090777 2.130107 9 H 3.394702 3.963925 3.471544 2.133620 1.088511 10 H 2.134781 3.471858 3.962666 3.392623 2.183443 11 C 3.778727 2.485240 1.343403 2.442477 3.675905 12 C 2.441952 1.343503 2.486228 3.780110 4.219151 13 H 4.218010 2.770268 2.141193 3.453089 4.601496 14 H 4.661438 3.485625 2.136616 2.702203 4.044049 15 H 3.452659 2.141002 2.771088 4.219341 4.919648 16 H 2.703549 2.137992 3.487190 4.663975 4.879566 17 S 3.087541 3.218774 3.510223 3.702466 3.621526 18 O 3.707552 3.643501 3.331646 3.170732 3.296597 19 O 3.511951 3.412727 4.034587 4.651136 4.714633 6 7 8 9 10 6 C 0.000000 7 H 2.131821 0.000000 8 H 3.441115 5.012664 0.000000 9 H 2.184619 4.307892 2.492471 0.000000 10 H 1.089022 2.495746 4.305003 2.458798 0.000000 11 C 4.217277 4.655714 2.638757 4.573274 5.303970 12 C 3.675485 2.636428 4.658160 5.305358 4.573610 13 H 4.918001 4.920721 3.719037 5.560789 6.001467 14 H 4.875958 5.610745 2.437889 4.763935 5.934722 15 H 4.600935 3.717003 4.923394 6.002468 5.561046 16 H 4.045824 2.437275 5.614097 5.938144 4.766641 17 S 3.305958 3.495263 4.419381 4.295298 3.843200 18 O 3.568147 4.412229 3.584864 3.793759 4.188512 19 O 4.171298 3.607078 5.421371 5.521917 4.728665 11 12 13 14 15 11 C 0.000000 12 C 2.942361 0.000000 13 H 1.080300 2.701176 0.000000 14 H 1.080272 4.022437 1.801079 0.000000 15 H 2.700983 1.080609 2.085015 3.723832 0.000000 16 H 4.022208 1.080436 3.723094 5.102369 1.800834 17 S 4.287347 3.872174 4.679787 4.913997 4.481439 18 O 3.952646 4.519125 4.556936 4.288221 4.974300 19 O 4.610325 3.554575 4.680701 5.379031 4.055497 16 17 18 19 16 H 0.000000 17 S 4.231605 0.000000 18 O 5.132689 1.407851 0.000000 19 O 3.684753 1.408049 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134185 0.8625721 0.7759779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5183679033 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 -0.000019 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935265956E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370251 0.000080463 0.000270965 2 6 0.000277675 0.000068178 0.000193609 3 6 0.000269842 0.000071543 0.000183990 4 6 0.000399219 0.000087182 0.000291034 5 6 0.000450373 0.000095280 0.000340225 6 6 0.000424296 0.000092985 0.000315454 7 1 0.000030462 0.000006579 0.000022507 8 1 0.000037725 0.000007269 0.000029093 9 1 0.000045547 0.000006918 0.000034513 10 1 0.000038965 0.000008007 0.000029318 11 6 0.000137484 0.000062076 0.000097229 12 6 0.000197118 0.000055365 0.000120471 13 1 0.000002084 0.000006729 0.000001592 14 1 0.000011330 0.000005249 0.000008071 15 1 0.000009727 0.000004274 0.000005447 16 1 0.000017046 0.000004307 0.000010293 17 16 -0.001315512 -0.000298148 -0.001082500 18 8 -0.001049315 -0.000248931 -0.000807126 19 8 -0.000354316 -0.000115325 -0.000064185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315512 RMS 0.000334120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006806 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15254 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113350 -0.024575 1.765921 2 6 0 1.006420 -0.735605 0.833834 3 6 0 1.674265 0.077128 -0.217330 4 6 0 1.442428 1.532457 -0.190338 5 6 0 0.630249 2.113820 0.713482 6 6 0 -0.058289 1.311086 1.716960 7 1 0 -0.388484 -0.637745 2.515323 8 1 0 1.954868 2.118118 -0.954657 9 1 0 0.455481 3.188169 0.724450 10 1 0 -0.706485 1.835689 2.417353 11 6 0 2.449181 -0.464797 -1.171565 12 6 0 1.192037 -2.060503 0.957003 13 1 0 2.649555 -1.523231 -1.252858 14 1 0 2.932623 0.115809 -1.943671 15 1 0 1.836451 -2.638409 0.310121 16 1 0 0.704031 -2.662163 1.710116 17 16 0 -1.814318 -0.209150 -0.671009 18 8 0 -1.317505 0.722166 -1.602267 19 8 0 -1.989800 -1.603434 -0.585668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473745 0.000000 3 C 2.525882 1.487111 0.000000 4 C 2.831562 2.526487 1.473927 0.000000 5 C 2.438759 2.876667 2.470727 1.347036 0.000000 6 C 1.347534 2.470316 2.875043 2.436995 1.457887 7 H 1.090605 2.186947 3.497623 3.922068 3.443190 8 H 3.922227 3.498856 2.188157 1.090769 2.130099 9 H 3.394619 3.963774 3.471449 2.133608 1.088527 10 H 2.134731 3.471762 3.962583 3.392614 2.183436 11 C 3.778720 2.485261 1.343407 2.442413 3.675755 12 C 2.441908 1.343494 2.486175 3.780006 4.218990 13 H 4.217977 2.770295 2.141181 3.453018 4.601328 14 H 4.661446 3.485642 2.136636 2.702174 4.043937 15 H 3.452616 2.141002 2.771037 4.219222 4.919481 16 H 2.703496 2.137974 3.487136 4.663882 4.879420 17 S 3.112651 3.240104 3.529588 3.724330 3.645396 18 O 3.734924 3.668830 3.359287 3.204269 3.330636 19 O 3.527889 3.427163 4.047880 4.665864 4.729739 6 7 8 9 10 6 C 0.000000 7 H 2.131749 0.000000 8 H 3.441169 5.012669 0.000000 9 H 2.184600 4.307798 2.492503 0.000000 10 H 1.088998 2.495716 4.304999 2.458717 0.000000 11 C 4.217196 4.655684 2.638721 4.573169 5.303847 12 C 3.675386 2.636408 4.658028 5.305200 4.573546 13 H 4.917885 4.920666 3.718997 5.560665 6.001316 14 H 4.875906 5.610724 2.437908 4.763874 5.934612 15 H 4.600842 3.716975 4.923234 6.002312 5.560980 16 H 4.045725 2.437256 5.613974 5.937988 4.766594 17 S 3.331239 3.517017 4.438851 4.317530 3.866089 18 O 3.598572 4.434748 3.616145 3.825998 4.215522 19 O 4.186557 3.621176 5.435670 5.536720 4.742637 11 12 13 14 15 11 C 0.000000 12 C 2.942361 0.000000 13 H 1.080296 2.701205 0.000000 14 H 1.080263 4.022422 1.801056 0.000000 15 H 2.701003 1.080602 2.085106 3.723827 0.000000 16 H 4.022195 1.080428 3.723097 5.102344 1.800812 17 S 4.300388 3.887943 4.689512 4.925314 4.493554 18 O 3.972695 4.537720 4.571811 4.306717 4.989802 19 O 4.619992 3.565505 4.687771 5.387970 4.063719 16 17 18 19 16 H 0.000000 17 S 4.246070 0.000000 18 O 5.148997 1.407627 0.000000 19 O 3.694355 1.407873 2.625618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117751 0.8539392 0.7696962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527127957 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 -0.000023 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653681753E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358305 0.000074084 0.000264963 2 6 0.000261346 0.000061865 0.000184640 3 6 0.000243969 0.000064003 0.000168947 4 6 0.000346349 0.000076548 0.000255524 5 6 0.000406389 0.000084547 0.000309332 6 6 0.000403599 0.000085278 0.000304188 7 1 0.000030655 0.000006127 0.000022986 8 1 0.000031391 0.000006464 0.000024022 9 1 0.000040504 0.000006167 0.000030815 10 1 0.000037973 0.000007338 0.000028796 11 6 0.000131681 0.000057385 0.000094936 12 6 0.000186993 0.000050169 0.000115465 13 1 0.000003732 0.000005907 0.000002786 14 1 0.000010250 0.000004842 0.000007508 15 1 0.000008447 0.000003996 0.000004953 16 1 0.000016867 0.000003931 0.000010345 17 16 -0.001239088 -0.000269134 -0.001014280 18 8 -0.000946773 -0.000231588 -0.000741160 19 8 -0.000332589 -0.000097931 -0.000074766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239088 RMS 0.000309929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011376 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45764 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122488 -0.022655 1.772758 2 6 0 1.012955 -0.734017 0.838484 3 6 0 1.680172 0.078714 -0.213057 4 6 0 1.450727 1.534341 -0.184134 5 6 0 0.640211 2.115835 0.721041 6 6 0 -0.048125 1.313107 1.724698 7 1 0 -0.379101 -0.635833 2.522284 8 1 0 1.963702 2.120136 -0.947983 9 1 0 0.467146 3.190458 0.733515 10 1 0 -0.694980 1.837909 2.426147 11 6 0 2.452571 -0.463402 -1.169228 12 6 0 1.196729 -2.059323 0.959930 13 1 0 2.651122 -1.522061 -1.251991 14 1 0 2.935659 0.117243 -1.941515 15 1 0 1.839133 -2.637552 0.311351 16 1 0 0.709175 -2.661001 1.713310 17 16 0 -1.825974 -0.211465 -0.680487 18 8 0 -1.334841 0.718069 -1.616216 19 8 0 -1.996136 -1.605728 -0.587130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473715 0.000000 3 C 2.525889 1.487095 0.000000 4 C 2.831587 2.526429 1.473883 0.000000 5 C 2.438705 2.876524 2.470611 1.347002 0.000000 6 C 1.347471 2.470220 2.875001 2.437036 1.457912 7 H 1.090582 2.186925 3.497610 3.922069 3.443131 8 H 3.922250 3.498796 2.188128 1.090762 2.130091 9 H 3.394541 3.963639 3.471365 2.133597 1.088541 10 H 2.134682 3.471674 3.962513 3.392607 2.183429 11 C 3.778733 2.485284 1.343411 2.442351 3.675627 12 C 2.441864 1.343487 2.486125 3.779924 4.218854 13 H 4.217975 2.770323 2.141170 3.452949 4.601185 14 H 4.661472 3.485661 2.136656 2.702143 4.043842 15 H 3.452574 2.141001 2.770989 4.219131 4.919345 16 H 2.703443 2.137959 3.487085 4.663807 4.879295 17 S 3.138561 3.261879 3.549050 3.745795 3.669152 18 O 3.762662 3.694084 3.386434 3.236750 3.364128 19 O 3.544539 3.441930 4.061098 4.680097 4.744647 6 7 8 9 10 6 C 0.000000 7 H 2.131679 0.000000 8 H 3.441216 5.012668 0.000000 9 H 2.184581 4.307706 2.492530 0.000000 10 H 1.088976 2.495680 4.304997 2.458644 0.000000 11 C 4.217141 4.655680 2.638675 4.573077 5.303756 12 C 3.675298 2.636383 4.657924 5.305069 4.573486 13 H 4.917803 4.920650 3.718946 5.560559 6.001207 14 H 4.875877 5.610727 2.437906 4.763821 5.934534 15 H 4.600761 3.716943 4.923112 6.002189 5.560921 16 H 4.045636 2.437230 5.613874 5.937857 4.766548 17 S 3.357080 3.539954 4.457529 4.339457 3.889764 18 O 3.629245 4.457990 3.645918 3.857603 4.243132 19 O 4.202249 3.636475 5.449091 5.551150 4.757256 11 12 13 14 15 11 C 0.000000 12 C 2.942349 0.000000 13 H 1.080292 2.701204 0.000000 14 H 1.080254 4.022399 1.801033 0.000000 15 H 2.700991 1.080596 2.085110 3.723798 0.000000 16 H 4.022176 1.080420 3.723084 5.102314 1.800790 17 S 4.313733 3.904137 4.699858 4.936738 4.505846 18 O 3.992514 4.556236 4.586801 4.324810 5.004980 19 O 4.629767 3.576805 4.695322 5.396813 4.072004 16 17 18 19 16 H 0.000000 17 S 4.261158 0.000000 18 O 5.165449 1.407421 0.000000 19 O 3.704636 1.407707 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101299 0.8453739 0.7634450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901345894 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 -0.000026 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243583299E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348274 0.000068167 0.000260233 2 6 0.000246526 0.000056073 0.000176901 3 6 0.000220523 0.000057186 0.000155679 4 6 0.000298570 0.000067176 0.000223934 5 6 0.000365465 0.000074570 0.000280862 6 6 0.000384293 0.000078273 0.000293659 7 1 0.000031050 0.000005744 0.000023498 8 1 0.000025657 0.000005705 0.000019661 9 1 0.000035768 0.000005520 0.000027398 10 1 0.000037063 0.000006699 0.000028207 11 6 0.000125467 0.000052901 0.000092491 12 6 0.000176588 0.000045262 0.000110187 13 1 0.000005090 0.000005156 0.000003790 14 1 0.000009161 0.000004439 0.000006973 15 1 0.000007027 0.000003786 0.000004466 16 1 0.000016600 0.000003573 0.000010276 17 16 -0.001164874 -0.000242674 -0.000951704 18 8 -0.000855498 -0.000215273 -0.000683161 19 8 -0.000312750 -0.000082282 -0.000083349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164874 RMS 0.000287913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067695 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76274 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132072 -0.020736 1.780021 2 6 0 1.019614 -0.732462 0.843288 3 6 0 1.685936 0.080247 -0.208819 4 6 0 1.458432 1.536106 -0.178298 5 6 0 0.649844 2.117758 0.728455 6 6 0 -0.037683 1.315105 1.732756 7 1 0 -0.368874 -0.633871 2.529979 8 1 0 1.971404 2.121964 -0.942092 9 1 0 0.478214 3.192607 0.742225 10 1 0 -0.682927 1.840124 2.435492 11 6 0 2.456041 -0.462016 -1.166762 12 6 0 1.201496 -2.058185 0.962940 13 1 0 2.653163 -1.520845 -1.250710 14 1 0 2.938580 0.118647 -1.939364 15 1 0 1.841626 -2.636768 0.312440 16 1 0 0.714604 -2.659859 1.716738 17 16 0 -1.837771 -0.213685 -0.690096 18 8 0 -1.351760 0.713947 -1.630094 19 8 0 -2.002568 -1.607885 -0.588866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473687 0.000000 3 C 2.525901 1.487081 0.000000 4 C 2.831608 2.526381 1.473844 0.000000 5 C 2.438654 2.876398 2.470510 1.346972 0.000000 6 C 1.347413 2.470134 2.874970 2.437075 1.457932 7 H 1.090559 2.186904 3.497603 3.922068 3.443071 8 H 3.922270 3.498747 2.188102 1.090756 2.130085 9 H 3.394467 3.963520 3.471291 2.133585 1.088553 10 H 2.134634 3.471593 3.962456 3.392602 2.183423 11 C 3.778768 2.485310 1.343416 2.442289 3.675517 12 C 2.441821 1.343481 2.486080 3.779864 4.218744 13 H 4.218004 2.770354 2.141159 3.452883 4.601066 14 H 4.661517 3.485681 2.136675 2.702107 4.043763 15 H 3.452534 2.141001 2.770943 4.219069 4.919241 16 H 2.703390 2.137944 3.487038 4.663750 4.879192 17 S 3.165279 3.284059 3.568547 3.766784 3.692714 18 O 3.790831 3.719292 3.413091 3.268155 3.397036 19 O 3.561932 3.457024 4.074222 4.693801 4.759310 6 7 8 9 10 6 C 0.000000 7 H 2.131610 0.000000 8 H 3.441259 5.012665 0.000000 9 H 2.184563 4.307616 2.492552 0.000000 10 H 1.088954 2.495638 4.304994 2.458579 0.000000 11 C 4.217111 4.655703 2.638618 4.572997 5.303697 12 C 3.675224 2.636351 4.657848 5.304967 4.573431 13 H 4.917758 4.920675 3.718884 5.560470 6.001141 14 H 4.875872 5.610755 2.437881 4.763775 5.934489 15 H 4.600696 3.716905 4.923030 6.002101 5.560870 16 H 4.045557 2.437194 5.613800 5.937753 4.766503 17 S 3.383449 3.564140 4.475329 4.360981 3.914217 18 O 3.660185 4.482063 3.674136 3.888504 4.271370 19 O 4.218362 3.653061 5.461593 5.565142 4.772522 11 12 13 14 15 11 C 0.000000 12 C 2.942323 0.000000 13 H 1.080289 2.701170 0.000000 14 H 1.080245 4.022366 1.801012 0.000000 15 H 2.700943 1.080590 2.085022 3.723741 0.000000 16 H 4.022149 1.080410 3.723051 5.102279 1.800767 17 S 4.327320 3.920696 4.710780 4.948196 4.518226 18 O 4.012095 4.574676 4.601916 4.342470 5.019805 19 O 4.639630 3.588440 4.703344 5.405525 4.080291 16 17 18 19 16 H 0.000000 17 S 4.276825 0.000000 18 O 5.182056 1.407232 0.000000 19 O 3.715573 1.407552 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084774 0.8368896 0.7572361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1309882459 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 -0.000030 0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717867803E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339410 0.000062657 0.000256111 2 6 0.000232823 0.000050752 0.000170037 3 6 0.000199152 0.000051036 0.000143870 4 6 0.000255376 0.000058910 0.000195840 5 6 0.000327717 0.000065319 0.000254908 6 6 0.000366375 0.000071948 0.000283732 7 1 0.000031560 0.000005440 0.000023918 8 1 0.000020439 0.000004951 0.000015950 9 1 0.000031378 0.000004934 0.000024293 10 1 0.000036256 0.000006092 0.000027546 11 6 0.000119110 0.000048656 0.000089977 12 6 0.000166136 0.000040686 0.000104823 13 1 0.000006215 0.000004495 0.000004645 14 1 0.000008094 0.000004035 0.000006484 15 1 0.000005527 0.000003660 0.000004038 16 1 0.000016281 0.000003240 0.000010112 17 16 -0.001092424 -0.000218423 -0.000893958 18 8 -0.000774769 -0.000200129 -0.000632203 19 8 -0.000294657 -0.000068257 -0.000090121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092424 RMS 0.000267817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183117 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06784 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142120 -0.018821 1.787730 2 6 0 1.026393 -0.730941 0.848250 3 6 0 1.691542 0.081723 -0.204616 4 6 0 1.465513 1.537750 -0.172838 5 6 0 0.659112 2.119581 0.735707 6 6 0 -0.026968 1.317075 1.741139 7 1 0 -0.357755 -0.631859 2.538451 8 1 0 1.977937 2.123605 -0.936994 9 1 0 0.488630 3.194610 0.750552 10 1 0 -0.670322 1.842329 2.445397 11 6 0 2.459572 -0.460647 -1.164171 12 6 0 1.206311 -2.057096 0.966021 13 1 0 2.655671 -1.519591 -1.249014 14 1 0 2.941363 0.120018 -1.937227 15 1 0 1.843879 -2.636066 0.313362 16 1 0 0.720296 -2.658746 1.720389 17 16 0 -1.849652 -0.215803 -0.699821 18 8 0 -1.368275 0.709809 -1.643928 19 8 0 -2.009095 -1.609896 -0.590867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473661 0.000000 3 C 2.525918 1.487069 0.000000 4 C 2.831627 2.526342 1.473809 0.000000 5 C 2.438605 2.876289 2.470422 1.346946 0.000000 6 C 1.347360 2.470059 2.874949 2.437110 1.457949 7 H 1.090537 2.186884 3.497604 3.922065 3.443011 8 H 3.922287 3.498709 2.188077 1.090751 2.130080 9 H 3.394399 3.963418 3.471226 2.133574 1.088564 10 H 2.134588 3.471519 3.962412 3.392598 2.183416 11 C 3.778824 2.485337 1.343421 2.442228 3.675427 12 C 2.441777 1.343476 2.486038 3.779828 4.218661 13 H 4.218065 2.770385 2.141149 3.452819 4.600971 14 H 4.661582 3.485703 2.136694 2.702067 4.043698 15 H 3.452495 2.141002 2.770899 4.219039 4.919169 16 H 2.703336 2.137932 3.486995 4.663715 4.879114 17 S 3.192784 3.306588 3.588009 3.787213 3.716000 18 O 3.819486 3.744482 3.439271 3.298476 3.429346 19 O 3.580080 3.472435 4.087233 4.706944 4.773691 6 7 8 9 10 6 C 0.000000 7 H 2.131541 0.000000 8 H 3.441298 5.012659 0.000000 9 H 2.184546 4.307529 2.492569 0.000000 10 H 1.088934 2.495589 4.304993 2.458522 0.000000 11 C 4.217108 4.655754 2.638548 4.572928 5.303670 12 C 3.675162 2.636312 4.657803 5.304894 4.573382 13 H 4.917748 4.920742 3.718811 5.560398 6.001118 14 H 4.875891 5.610810 2.437831 4.763735 5.934478 15 H 4.600645 3.716861 4.922990 6.002051 5.560828 16 H 4.045489 2.437148 5.613753 5.937678 4.766459 17 S 3.410305 3.589606 4.492162 4.382016 3.939432 18 O 3.691416 4.507052 3.700771 3.918656 4.300270 19 O 4.234883 3.670982 5.473140 5.578648 4.788431 11 12 13 14 15 11 C 0.000000 12 C 2.942283 0.000000 13 H 1.080285 2.701099 0.000000 14 H 1.080236 4.022322 1.800992 0.000000 15 H 2.700857 1.080584 2.084836 3.723657 0.000000 16 H 4.022115 1.080400 3.722997 5.102237 1.800744 17 S 4.341080 3.937550 4.722225 4.959614 4.530606 18 O 4.031444 4.593047 4.617176 4.359685 5.034262 19 O 4.649563 3.600378 4.711831 5.414085 4.088528 16 17 18 19 16 H 0.000000 17 S 4.293021 0.000000 18 O 5.198838 1.407060 0.000000 19 O 3.727139 1.407406 2.626903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068146 0.8284997 0.7510814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6756555612 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 -0.000035 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087956855E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331142 0.000057494 0.000252073 2 6 0.000219922 0.000045870 0.000163763 3 6 0.000179577 0.000045507 0.000133274 4 6 0.000216367 0.000051600 0.000170899 5 6 0.000293117 0.000056741 0.000231421 6 6 0.000349737 0.000066271 0.000274225 7 1 0.000032116 0.000005228 0.000024149 8 1 0.000015673 0.000004177 0.000012845 9 1 0.000027350 0.000004380 0.000021513 10 1 0.000035552 0.000005520 0.000026792 11 6 0.000112791 0.000044671 0.000087445 12 6 0.000155795 0.000036472 0.000099481 13 1 0.000007137 0.000003941 0.000005359 14 1 0.000007072 0.000003633 0.000006053 15 1 0.000003989 0.000003622 0.000003705 16 1 0.000015927 0.000002938 0.000009866 17 16 -0.001021382 -0.000196071 -0.000840210 18 8 -0.000703707 -0.000186214 -0.000587374 19 8 -0.000278173 -0.000055779 -0.000095278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021382 RMS 0.000249385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364267 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37294 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152635 -0.016912 1.795892 2 6 0 1.033279 -0.729460 0.853369 3 6 0 1.696975 0.083139 -0.200449 4 6 0 1.471948 1.539269 -0.167757 5 6 0 0.667991 2.121300 0.742789 6 6 0 -0.015987 1.319011 1.749847 7 1 0 -0.345717 -0.629798 2.547718 8 1 0 1.983274 2.125059 -0.932693 9 1 0 0.498356 3.196462 0.758483 10 1 0 -0.657166 1.844520 2.455867 11 6 0 2.463150 -0.459296 -1.161456 12 6 0 1.211147 -2.056061 0.969162 13 1 0 2.658635 -1.518303 -1.246907 14 1 0 2.943987 0.121350 -1.935108 15 1 0 1.845853 -2.635452 0.314098 16 1 0 0.726226 -2.657668 1.724253 17 16 0 -1.861557 -0.217816 -0.709646 18 8 0 -1.384413 0.705664 -1.657748 19 8 0 -2.015718 -1.611754 -0.593121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473638 0.000000 3 C 2.525941 1.487058 0.000000 4 C 2.831643 2.526313 1.473778 0.000000 5 C 2.438559 2.876195 2.470346 1.346923 0.000000 6 C 1.347310 2.469993 2.874939 2.437143 1.457964 7 H 1.090517 2.186866 3.497613 3.922061 3.442952 8 H 3.922302 3.498683 2.188055 1.090748 2.130076 9 H 3.394336 3.963333 3.471169 2.133562 1.088574 10 H 2.134543 3.471452 3.962381 3.392596 2.183411 11 C 3.778901 2.485365 1.343426 2.442167 3.675354 12 C 2.441733 1.343472 2.486000 3.779815 4.218603 13 H 4.218155 2.770417 2.141140 3.452757 4.600898 14 H 4.661665 3.485726 2.136712 2.702022 4.043648 15 H 3.452456 2.141003 2.770859 4.219038 4.919129 16 H 2.703282 2.137921 3.486955 4.663698 4.879058 17 S 3.221033 3.329395 3.607355 3.807000 3.738937 18 O 3.848671 3.769685 3.464998 3.327728 3.461065 19 O 3.598981 3.488146 4.100116 4.719502 4.787760 6 7 8 9 10 6 C 0.000000 7 H 2.131473 0.000000 8 H 3.441333 5.012653 0.000000 9 H 2.184530 4.307446 2.492581 0.000000 10 H 1.088914 2.495533 4.304992 2.458473 0.000000 11 C 4.217130 4.655833 2.638466 4.572871 5.303675 12 C 3.675111 2.636265 4.657789 5.304852 4.573338 13 H 4.917772 4.920849 3.718726 5.560341 6.001137 14 H 4.875934 5.610892 2.437756 4.763701 5.934499 15 H 4.600609 3.716812 4.922990 6.002037 5.560794 16 H 4.045431 2.437092 5.613734 5.937632 4.766417 17 S 3.437596 3.616341 4.507941 4.402486 3.965382 18 O 3.722968 4.533023 3.725816 3.948046 4.329863 19 O 4.251801 3.690259 5.483705 5.591631 4.804979 11 12 13 14 15 11 C 0.000000 12 C 2.942227 0.000000 13 H 1.080283 2.700993 0.000000 14 H 1.080228 4.022267 1.800974 0.000000 15 H 2.700735 1.080580 2.084556 3.723544 0.000000 16 H 4.022071 1.080390 3.722922 5.102188 1.800721 17 S 4.354944 3.954625 4.734137 4.970920 4.542897 18 O 4.050578 4.611368 4.632608 4.376459 5.048352 19 O 4.659552 3.612589 4.720778 5.422477 4.096674 16 17 18 19 16 H 0.000000 17 S 4.309683 0.000000 18 O 5.215816 1.406904 0.000000 19 O 3.739308 1.407270 2.627242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051406 0.8202170 0.7449913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245177940 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 -0.000039 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363767810E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 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=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323052 0.000052654 0.000247747 2 6 0.000207612 0.000041388 0.000157872 3 6 0.000161610 0.000040564 0.000123684 4 6 0.000181212 0.000045134 0.000148820 5 6 0.000261536 0.000048783 0.000210274 6 6 0.000334169 0.000061194 0.000264899 7 1 0.000032667 0.000005113 0.000024127 8 1 0.000011315 0.000003360 0.000010314 9 1 0.000023680 0.000003829 0.000019052 10 1 0.000034936 0.000004975 0.000025925 11 6 0.000106582 0.000040953 0.000084890 12 6 0.000145639 0.000032630 0.000094209 13 1 0.000007880 0.000003510 0.000005954 14 1 0.000006109 0.000003228 0.000005684 15 1 0.000002443 0.000003677 0.000003485 16 1 0.000015546 0.000002667 0.000009541 17 16 -0.000951429 -0.000175360 -0.000789710 18 8 -0.000641373 -0.000173537 -0.000547758 19 8 -0.000263186 -0.000044762 -0.000099007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951429 RMS 0.000232373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633817 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67804 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163613 -0.015013 1.804503 2 6 0 1.040260 -0.728020 0.858640 3 6 0 1.702223 0.084494 -0.196319 4 6 0 1.477721 1.540664 -0.163053 5 6 0 0.676463 2.122914 0.749699 6 6 0 -0.004749 1.320912 1.758876 7 1 0 -0.332755 -0.627692 2.557781 8 1 0 1.987400 2.126327 -0.929180 9 1 0 0.507370 3.198161 0.766012 10 1 0 -0.643461 1.846694 2.466898 11 6 0 2.466764 -0.457968 -1.158620 12 6 0 1.215982 -2.055085 0.972353 13 1 0 2.662045 -1.516983 -1.244391 14 1 0 2.946441 0.122643 -1.933007 15 1 0 1.847516 -2.634930 0.314638 16 1 0 0.732370 -2.656630 1.728316 17 16 0 -1.873420 -0.219721 -0.719547 18 8 0 -1.400212 0.701517 -1.671587 19 8 0 -2.022443 -1.613452 -0.595618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473616 0.000000 3 C 2.525968 1.487049 0.000000 4 C 2.831658 2.526293 1.473750 0.000000 5 C 2.438516 2.876116 2.470281 1.346903 0.000000 6 C 1.347265 2.469937 2.874938 2.437175 1.457976 7 H 1.090497 2.186850 3.497629 3.922056 3.442893 8 H 3.922316 3.498667 2.188034 1.090745 2.130071 9 H 3.394278 3.963262 3.471120 2.133551 1.088584 10 H 2.134500 3.471392 3.962361 3.392596 2.183407 11 C 3.778996 2.485393 1.343432 2.442107 3.675297 12 C 2.441689 1.343469 2.485965 3.779823 4.218570 13 H 4.218274 2.770450 2.141131 3.452698 4.600846 14 H 4.661766 3.485749 2.136731 2.701973 4.043612 15 H 3.452419 2.141006 2.770822 4.219066 4.919118 16 H 2.703226 2.137913 3.486918 4.663701 4.879022 17 S 3.249960 3.352398 3.626505 3.826067 3.761452 18 O 3.878424 3.794935 3.490306 3.355941 3.492216 19 O 3.618623 3.504141 4.112857 4.731459 4.801500 6 7 8 9 10 6 C 0.000000 7 H 2.131406 0.000000 8 H 3.441366 5.012648 0.000000 9 H 2.184516 4.307365 2.492588 0.000000 10 H 1.088896 2.495473 4.304993 2.458432 0.000000 11 C 4.217176 4.655937 2.638373 4.572823 5.303710 12 C 3.675072 2.636213 4.657802 5.304837 4.573300 13 H 4.917830 4.920994 3.718631 5.560300 6.001197 14 H 4.876000 5.610998 2.437659 4.763673 5.934552 15 H 4.600587 3.716757 4.923030 6.002057 5.560769 16 H 4.045382 2.437025 5.613739 5.937612 4.766376 17 S 3.465265 3.644306 4.522590 4.422326 3.992030 18 O 3.754869 4.560023 3.749289 3.976681 4.360178 19 O 4.269101 3.710889 5.493273 5.604071 4.822158 11 12 13 14 15 11 C 0.000000 12 C 2.942157 0.000000 13 H 1.080280 2.700853 0.000000 14 H 1.080219 4.022201 1.800957 0.000000 15 H 2.700578 1.080576 2.084187 3.723406 0.000000 16 H 4.022020 1.080379 3.722826 5.102133 1.800697 17 S 4.368837 3.971838 4.746451 4.982043 4.555013 18 O 4.069526 4.629660 4.648244 4.392816 5.062086 19 O 4.669592 3.625048 4.730184 5.430694 4.104701 16 17 18 19 16 H 0.000000 17 S 4.326743 0.000000 18 O 5.233011 1.406764 0.000000 19 O 3.752051 1.407143 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034569 0.8120527 0.7389753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779280578 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000562 0.000125 0.000446 Rot= 1.000000 -0.000022 -0.000043 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553756461E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314808 0.000048109 0.000242865 2 6 0.000195729 0.000037275 0.000152183 3 6 0.000145096 0.000036165 0.000114944 4 6 0.000149634 0.000039410 0.000129347 5 6 0.000232786 0.000041380 0.000191287 6 6 0.000319463 0.000056676 0.000255531 7 1 0.000033175 0.000005096 0.000023814 8 1 0.000007327 0.000002483 0.000008318 9 1 0.000020353 0.000003265 0.000016894 10 1 0.000034392 0.000004459 0.000024925 11 6 0.000100526 0.000037507 0.000082298 12 6 0.000135703 0.000029158 0.000089016 13 1 0.000008458 0.000003208 0.000006436 14 1 0.000005216 0.000002828 0.000005379 15 1 0.000000916 0.000003819 0.000003391 16 1 0.000015142 0.000002432 0.000009148 17 16 -0.000882331 -0.000156038 -0.000741805 18 8 -0.000586813 -0.000162094 -0.000512479 19 8 -0.000249582 -0.000035136 -0.000101492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882331 RMS 0.000216558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032262 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98314 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175042 -0.013126 1.813551 2 6 0 1.047318 -0.726625 0.864056 3 6 0 1.707274 0.085787 -0.192228 4 6 0 1.482825 1.541934 -0.158720 5 6 0 0.684516 2.124419 0.756437 6 6 0 0.006736 1.322774 1.768218 7 1 0 -0.318877 -0.625544 2.568622 8 1 0 1.990314 2.127412 -0.926439 9 1 0 0.515663 3.199707 0.773147 10 1 0 -0.629215 1.848849 2.478478 11 6 0 2.470401 -0.456662 -1.155667 12 6 0 1.220792 -2.054169 0.975586 13 1 0 2.665887 -1.515635 -1.241478 14 1 0 2.948718 0.123896 -1.930924 15 1 0 1.848843 -2.634502 0.314976 16 1 0 0.738699 -2.655636 1.732565 17 16 0 -1.885172 -0.221517 -0.729501 18 8 0 -1.415718 0.697372 -1.685477 19 8 0 -2.029277 -1.614986 -0.598347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473597 0.000000 3 C 2.525999 1.487041 0.000000 4 C 2.831671 2.526281 1.473725 0.000000 5 C 2.438475 2.876049 2.470227 1.346885 0.000000 6 C 1.347223 2.469890 2.874947 2.437204 1.457986 7 H 1.090478 2.186836 3.497653 3.922051 3.442835 8 H 3.922329 3.498662 2.188015 1.090744 2.130068 9 H 3.394225 3.963206 3.471079 2.133540 1.088593 10 H 2.134458 3.471338 3.962353 3.392598 2.183404 11 C 3.779108 2.485423 1.343439 2.442047 3.675256 12 C 2.441646 1.343468 2.485934 3.779850 4.218557 13 H 4.218417 2.770482 2.141124 3.452640 4.600814 14 H 4.661882 3.485773 2.136749 2.701921 4.043589 15 H 3.452383 2.141010 2.770788 4.219120 4.919134 16 H 2.703170 2.137906 3.486885 4.663719 4.879006 17 S 3.279485 3.375508 3.645376 3.844340 3.783480 18 O 3.908776 3.820266 3.515240 3.383168 3.522839 19 O 3.638988 3.520404 4.125455 4.742813 4.814900 6 7 8 9 10 6 C 0.000000 7 H 2.131340 0.000000 8 H 3.441396 5.012642 0.000000 9 H 2.184503 4.307288 2.492590 0.000000 10 H 1.088879 2.495407 4.304996 2.458397 0.000000 11 C 4.217243 4.656063 2.638269 4.572785 5.303773 12 C 3.675043 2.636155 4.657841 5.304847 4.573266 13 H 4.917918 4.921172 3.718526 5.560272 6.001293 14 H 4.876086 5.611127 2.437541 4.763651 5.934635 15 H 4.600576 3.716698 4.923104 6.002107 5.560751 16 H 4.045341 2.436952 5.613768 5.937615 4.766336 17 S 3.493243 3.673436 4.536038 4.441478 4.019324 18 O 3.787152 4.588086 3.771234 4.004591 4.391242 19 O 4.286771 3.732848 5.501845 5.615958 4.839956 11 12 13 14 15 11 C 0.000000 12 C 2.942073 0.000000 13 H 1.080279 2.700683 0.000000 14 H 1.080211 4.022126 1.800941 0.000000 15 H 2.700392 1.080574 2.083740 3.723245 0.000000 16 H 4.021961 1.080367 3.722712 5.102072 1.800673 17 S 4.382685 3.989104 4.759096 4.992917 4.566870 18 O 4.088327 4.647948 4.664122 4.408789 5.075486 19 O 4.679682 3.637732 4.740048 5.438741 4.112589 16 17 18 19 16 H 0.000000 17 S 4.344124 0.000000 18 O 5.250447 1.406639 0.000000 19 O 3.765342 1.407027 2.627794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017671 0.8040169 0.7330411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3361948019 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 -0.000047 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122665027048E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 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=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306202 0.000043833 0.000237242 2 6 0.000184166 0.000033517 0.000146599 3 6 0.000129904 0.000032274 0.000106906 4 6 0.000121387 0.000034340 0.000112252 5 6 0.000206650 0.000034489 0.000174238 6 6 0.000305402 0.000052665 0.000245949 7 1 0.000033612 0.000005173 0.000023198 8 1 0.000003690 0.000001545 0.000006826 9 1 0.000017352 0.000002676 0.000015018 10 1 0.000033887 0.000003963 0.000023775 11 6 0.000094637 0.000034326 0.000079655 12 6 0.000126002 0.000026037 0.000083901 13 1 0.000008886 0.000003041 0.000006816 14 1 0.000004389 0.000002428 0.000005129 15 1 -0.000000578 0.000004042 0.000003413 16 1 0.000014712 0.000002228 0.000008686 17 16 -0.000814002 -0.000137904 -0.000695945 18 8 -0.000539062 -0.000151824 -0.000480759 19 8 -0.000237235 -0.000026850 -0.000102899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814002 RMS 0.000201749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661225 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28824 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186905 -0.011254 1.823017 2 6 0 1.054439 -0.725275 0.869606 3 6 0 1.712121 0.087017 -0.188177 4 6 0 1.487259 1.543080 -0.154748 5 6 0 0.692147 2.125817 0.763005 6 6 0 0.018456 1.324596 1.777861 7 1 0 -0.304104 -0.623357 2.580214 8 1 0 1.992025 2.128316 -0.924444 9 1 0 0.523233 3.201101 0.779899 10 1 0 -0.614441 1.850984 2.490588 11 6 0 2.474054 -0.455377 -1.152600 12 6 0 1.225556 -2.053315 0.978852 13 1 0 2.670145 -1.514256 -1.238178 14 1 0 2.950815 0.125111 -1.928856 15 1 0 1.849812 -2.634166 0.315112 16 1 0 0.745187 -2.654688 1.736985 17 16 0 -1.896744 -0.223202 -0.739479 18 8 0 -1.430984 0.693227 -1.699452 19 8 0 -2.036233 -1.616353 -0.601296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473579 0.000000 3 C 2.526033 1.487034 0.000000 4 C 2.831683 2.526275 1.473703 0.000000 5 C 2.438436 2.875995 2.470182 1.346869 0.000000 6 C 1.347185 2.469850 2.874962 2.437231 1.457995 7 H 1.090462 2.186825 3.497682 3.922046 3.442779 8 H 3.922341 3.498666 2.187998 1.090744 2.130064 9 H 3.394177 3.963162 3.471044 2.133529 1.088601 10 H 2.134417 3.471290 3.962355 3.392602 2.183403 11 C 3.779232 2.485452 1.343445 2.441988 3.675228 12 C 2.441603 1.343468 2.485905 3.779893 4.218561 13 H 4.218579 2.770514 2.141118 3.452585 4.600798 14 H 4.662011 3.485798 2.136768 2.701868 4.043578 15 H 3.452348 2.141016 2.770758 4.219194 4.919171 16 H 2.703114 2.137900 3.486855 4.663752 4.879004 17 S 3.309518 3.398634 3.663888 3.861754 3.804959 18 O 3.939752 3.845716 3.539851 3.409473 3.552984 19 O 3.660052 3.536924 4.137910 4.753569 4.827962 6 7 8 9 10 6 C 0.000000 7 H 2.131276 0.000000 8 H 3.441423 5.012638 0.000000 9 H 2.184491 4.307215 2.492590 0.000000 10 H 1.088863 2.495338 4.305000 2.458368 0.000000 11 C 4.217330 4.656208 2.638158 4.572755 5.303860 12 C 3.675022 2.636095 4.657902 5.304878 4.573236 13 H 4.918031 4.921379 3.718415 5.560257 6.001420 14 H 4.876192 5.611275 2.437406 4.763635 5.934743 15 H 4.600576 3.716637 4.923207 6.002182 5.560739 16 H 4.045307 2.436873 5.613817 5.937638 4.766297 17 S 3.521459 3.703646 4.548228 4.459894 4.047208 18 O 3.819844 4.617228 3.791716 4.031821 4.423074 19 O 4.304802 3.756104 5.509432 5.627294 4.858361 11 12 13 14 15 11 C 0.000000 12 C 2.941979 0.000000 13 H 1.080278 2.700489 0.000000 14 H 1.080204 4.022042 1.800927 0.000000 15 H 2.700181 1.080572 2.083232 3.723065 0.000000 16 H 4.021896 1.080356 3.722585 5.102006 1.800650 17 S 4.396413 4.006336 4.772001 5.003476 4.578383 18 O 4.107025 4.666262 4.680279 4.424425 5.088579 19 O 4.689828 3.650626 4.750372 5.446629 4.120327 16 17 18 19 16 H 0.000000 17 S 4.361743 0.000000 18 O 5.268145 1.406529 0.000000 19 O 3.779152 1.406919 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000764 0.7961175 0.7271950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8995759300 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 -0.000051 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703500113E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297105 0.000039814 0.000230809 2 6 0.000172859 0.000030074 0.000141027 3 6 0.000115939 0.000028854 0.000099470 4 6 0.000096233 0.000029856 0.000097315 5 6 0.000182918 0.000028063 0.000158927 6 6 0.000291788 0.000049111 0.000236005 7 1 0.000033950 0.000005333 0.000022276 8 1 0.000000382 0.000000546 0.000005790 9 1 0.000014647 0.000002061 0.000013397 10 1 0.000033401 0.000003490 0.000022471 11 6 0.000088914 0.000031407 0.000076941 12 6 0.000116527 0.000023259 0.000078846 13 1 0.000009165 0.000003002 0.000007097 14 1 0.000003634 0.000002032 0.000004929 15 1 -0.000002025 0.000004337 0.000003547 16 1 0.000014260 0.000002057 0.000008166 17 16 -0.000746443 -0.000120812 -0.000651753 18 8 -0.000497223 -0.000142658 -0.000451884 19 8 -0.000226031 -0.000019825 -0.000103377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746443 RMS 0.000187796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553972 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59334 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199181 -0.009397 1.832878 2 6 0 1.061605 -0.723971 0.875281 3 6 0 1.716757 0.088186 -0.184166 4 6 0 1.491029 1.544104 -0.151120 5 6 0 0.699356 2.127108 0.769412 6 6 0 0.030397 1.326378 1.787790 7 1 0 -0.288462 -0.621135 2.592519 8 1 0 1.992554 2.129042 -0.923160 9 1 0 0.530089 3.202345 0.786285 10 1 0 -0.599155 1.853100 2.503205 11 6 0 2.477713 -0.454113 -1.149423 12 6 0 1.230251 -2.052522 0.982142 13 1 0 2.674800 -1.512846 -1.234506 14 1 0 2.952732 0.126292 -1.926799 15 1 0 1.850406 -2.633922 0.315047 16 1 0 0.751803 -2.653787 1.741558 17 16 0 -1.908068 -0.224778 -0.749454 18 8 0 -1.446065 0.689080 -1.713544 19 8 0 -2.043327 -1.617555 -0.604457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473562 0.000000 3 C 2.526070 1.487028 0.000000 4 C 2.831693 2.526276 1.473683 0.000000 5 C 2.438399 2.875950 2.470145 1.346855 0.000000 6 C 1.347150 2.469817 2.874985 2.437257 1.458002 7 H 1.090447 2.186816 3.497717 3.922041 3.442724 8 H 3.922353 3.498677 2.187983 1.090745 2.130061 9 H 3.394134 3.963129 3.471015 2.133518 1.088610 10 H 2.134379 3.471248 3.962365 3.392609 2.183404 11 C 3.779365 2.485480 1.343452 2.441930 3.675212 12 C 2.441561 1.343468 2.485879 3.779948 4.218579 13 H 4.218756 2.770546 2.141114 3.452533 4.600797 14 H 4.662149 3.485823 2.136786 2.701814 4.043577 15 H 3.452316 2.141023 2.770731 4.219284 4.919224 16 H 2.703060 2.137897 3.486828 4.663794 4.879014 17 S 3.339959 3.421683 3.681963 3.878248 3.825831 18 O 3.971374 3.871322 3.564198 3.434931 3.582711 19 O 3.681796 3.553691 4.150233 4.763746 4.840695 6 7 8 9 10 6 C 0.000000 7 H 2.131212 0.000000 8 H 3.441450 5.012635 0.000000 9 H 2.184481 4.307146 2.492586 0.000000 10 H 1.088849 2.495265 4.305006 2.458346 0.000000 11 C 4.217431 4.656367 2.638042 4.572734 5.303965 12 C 3.675008 2.636034 4.657978 5.304924 4.573210 13 H 4.918164 4.921605 3.718299 5.560253 6.001572 14 H 4.876312 5.611437 2.437261 4.763625 5.934872 15 H 4.600584 3.716577 4.923331 6.002276 5.560733 16 H 4.045278 2.436793 5.613879 5.937675 4.766260 17 S 3.549836 3.734837 4.559111 4.477530 4.075613 18 O 3.852976 4.647460 3.810813 4.058427 4.455689 19 O 4.323184 3.780617 5.516059 5.638091 4.877361 11 12 13 14 15 11 C 0.000000 12 C 2.941877 0.000000 13 H 1.080277 2.700278 0.000000 14 H 1.080198 4.021953 1.800914 0.000000 15 H 2.699955 1.080570 2.082679 3.722873 0.000000 16 H 4.021828 1.080345 3.722448 5.101938 1.800626 17 S 4.409948 4.023446 4.785089 5.013658 4.589473 18 O 4.125670 4.684631 4.696752 4.439777 5.101396 19 O 4.700041 3.663715 4.761161 5.454375 4.127911 16 17 18 19 16 H 0.000000 17 S 4.379514 0.000000 18 O 5.286125 1.406433 0.000000 19 O 3.793457 1.406822 2.628186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983916 0.7883613 0.7214418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4682795543 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 -0.000054 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124674116887E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287464 0.000036031 0.000223540 2 6 0.000161766 0.000026921 0.000135422 3 6 0.000103112 0.000025864 0.000092553 4 6 0.000073947 0.000025882 0.000084320 5 6 0.000161362 0.000022071 0.000145150 6 6 0.000278491 0.000045979 0.000225631 7 1 0.000034182 0.000005570 0.000021071 8 1 -0.000002606 -0.000000503 0.000005171 9 1 0.000012222 0.000001419 0.000012006 10 1 0.000032913 0.000003037 0.000021019 11 6 0.000083343 0.000028736 0.000074143 12 6 0.000107281 0.000020808 0.000073841 13 1 0.000009315 0.000003085 0.000007291 14 1 0.000002945 0.000001646 0.000004770 15 1 -0.000003413 0.000004697 0.000003786 16 1 0.000013778 0.000001911 0.000007587 17 16 -0.000679801 -0.000104630 -0.000609029 18 8 -0.000460461 -0.000134548 -0.000425211 19 8 -0.000215840 -0.000013976 -0.000103061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679801 RMS 0.000174588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750277 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89844 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211848 -0.007556 1.843108 2 6 0 1.068801 -0.722714 0.881068 3 6 0 1.721178 0.089296 -0.180196 4 6 0 1.494145 1.545007 -0.147821 5 6 0 0.706145 2.128293 0.775662 6 6 0 0.042546 1.328120 1.797986 7 1 0 -0.271984 -0.618879 2.605496 8 1 0 1.991928 2.129594 -0.922547 9 1 0 0.536241 3.203441 0.792324 10 1 0 -0.583377 1.855198 2.516298 11 6 0 2.481371 -0.452866 -1.146141 12 6 0 1.234858 -2.051790 0.985446 13 1 0 2.679834 -1.511402 -1.230481 14 1 0 2.954471 0.127443 -1.924750 15 1 0 1.850609 -2.633765 0.314786 16 1 0 0.758518 -2.652934 1.746267 17 16 0 -1.919075 -0.226245 -0.759396 18 8 0 -1.461019 0.684928 -1.727782 19 8 0 -2.050580 -1.618592 -0.607822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473547 0.000000 3 C 2.526107 1.487023 0.000000 4 C 2.831702 2.526281 1.473665 0.000000 5 C 2.438364 2.875913 2.470115 1.346843 0.000000 6 C 1.347119 2.469789 2.875012 2.437282 1.458008 7 H 1.090433 2.186810 3.497754 3.922036 3.442671 8 H 3.922365 3.498693 2.187969 1.090747 2.130060 9 H 3.394095 3.963104 3.470991 2.133508 1.088618 10 H 2.134343 3.471210 3.962381 3.392617 2.183406 11 C 3.779503 2.485508 1.343459 2.441875 3.675205 12 C 2.441521 1.343470 2.485855 3.780010 4.218606 13 H 4.218940 2.770577 2.141110 3.452484 4.600808 14 H 4.662291 3.485848 2.136805 2.701761 4.043586 15 H 3.452287 2.141031 2.770707 4.219385 4.919288 16 H 2.703008 2.137894 3.486803 4.663843 4.879032 17 S 3.370710 3.444562 3.699525 3.893768 3.846042 18 O 4.003657 3.897119 3.588339 3.459625 3.612082 19 O 3.704197 3.570704 4.162440 4.773367 4.853114 6 7 8 9 10 6 C 0.000000 7 H 2.131151 0.000000 8 H 3.441475 5.012633 0.000000 9 H 2.184473 4.307081 2.492581 0.000000 10 H 1.088836 2.495191 4.305014 2.458331 0.000000 11 C 4.217542 4.656533 2.637924 4.572719 5.304083 12 C 3.674999 2.635975 4.658064 5.304980 4.573187 13 H 4.918311 4.921844 3.718183 5.560259 6.001741 14 H 4.876443 5.611607 2.437110 4.763622 5.935015 15 H 4.600598 3.716520 4.923469 6.002381 5.560731 16 H 4.045254 2.436717 5.613951 5.937722 4.766223 17 S 3.578297 3.766904 4.568648 4.494348 4.104469 18 O 3.886572 4.678782 3.828616 4.084470 4.489098 19 O 4.341912 3.806342 5.521759 5.648368 4.896941 11 12 13 14 15 11 C 0.000000 12 C 2.941771 0.000000 13 H 1.080278 2.700057 0.000000 14 H 1.080192 4.021861 1.800902 0.000000 15 H 2.699720 1.080570 2.082105 3.722674 0.000000 16 H 4.021759 1.080334 3.722308 5.101869 1.800603 17 S 4.423218 4.040344 4.798283 5.023405 4.600059 18 O 4.144311 4.703082 4.713580 4.454900 5.113969 19 O 4.710337 3.676991 4.772422 5.462002 4.135342 16 17 18 19 16 H 0.000000 17 S 4.397348 0.000000 18 O 5.304402 1.406351 0.000000 19 O 3.808232 1.406733 2.628325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967204 0.7807534 0.7157853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0424805364 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581059206E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 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=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277286 0.000032475 0.000215480 2 6 0.000150890 0.000024033 0.000129782 3 6 0.000091342 0.000023262 0.000086076 4 6 0.000054305 0.000022372 0.000073079 5 6 0.000141801 0.000016485 0.000132735 6 6 0.000265418 0.000043219 0.000214810 7 1 0.000034301 0.000005872 0.000019601 8 1 -0.000005286 -0.000001593 0.000004907 9 1 0.000010049 0.000000757 0.000010818 10 1 0.000032407 0.000002608 0.000019427 11 6 0.000077930 0.000026305 0.000071264 12 6 0.000098261 0.000018667 0.000068878 13 1 0.000009340 0.000003278 0.000007400 14 1 0.000002320 0.000001268 0.000004646 15 1 -0.000004740 0.000005113 0.000004116 16 1 0.000013270 0.000001791 0.000006962 17 16 -0.000614345 -0.000089264 -0.000567706 18 8 -0.000428023 -0.000127436 -0.000400201 19 8 -0.000206529 -0.000009212 -0.000102078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614345 RMS 0.000162054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285397 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20354 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224884 -0.005730 1.853680 2 6 0 1.076011 -0.721503 0.886957 3 6 0 1.725383 0.090348 -0.176265 4 6 0 1.496619 1.545793 -0.144832 5 6 0 0.712520 2.129374 0.781763 6 6 0 0.054888 1.329824 1.808430 7 1 0 -0.254703 -0.616589 2.619098 8 1 0 1.990178 2.129973 -0.922566 9 1 0 0.541703 3.204392 0.798037 10 1 0 -0.567126 1.857280 2.529835 11 6 0 2.485020 -0.451631 -1.142758 12 6 0 1.239354 -2.051116 0.988757 13 1 0 2.685228 -1.509917 -1.226118 14 1 0 2.956035 0.128570 -1.922704 15 1 0 1.850406 -2.633692 0.314329 16 1 0 0.765299 -2.652128 1.751093 17 16 0 -1.929701 -0.227604 -0.769276 18 8 0 -1.475902 0.680764 -1.742191 19 8 0 -2.058012 -1.619467 -0.611386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473533 0.000000 3 C 2.526144 1.487019 0.000000 4 C 2.831710 2.526288 1.473650 0.000000 5 C 2.438332 2.875881 2.470089 1.346833 0.000000 6 C 1.347089 2.469766 2.875042 2.437307 1.458014 7 H 1.090421 2.186806 3.497793 3.922032 3.442620 8 H 3.922376 3.498713 2.187957 1.090751 2.130059 9 H 3.394060 3.963085 3.470971 2.133499 1.088626 10 H 2.134308 3.471177 3.962402 3.392626 2.183411 11 C 3.779641 2.485534 1.343465 2.441822 3.675205 12 C 2.441484 1.343471 2.485833 3.780075 4.218637 13 H 4.219126 2.770607 2.141107 3.452439 4.600827 14 H 4.662434 3.485873 2.136823 2.701711 4.043603 15 H 3.452260 2.141041 2.770686 4.219489 4.919357 16 H 2.702960 2.137893 3.486781 4.663894 4.879052 17 S 3.401671 3.467181 3.716503 3.908265 3.865540 18 O 4.036612 3.923140 3.612332 3.483635 3.641155 19 O 3.727240 3.587962 4.174551 4.782463 4.865236 6 7 8 9 10 6 C 0.000000 7 H 2.131092 0.000000 8 H 3.441500 5.012632 0.000000 9 H 2.184466 4.307021 2.492575 0.000000 10 H 1.088824 2.495116 4.305025 2.458321 0.000000 11 C 4.217657 4.656700 2.637809 4.572710 5.304207 12 C 3.674994 2.635923 4.658154 5.305041 4.573167 13 H 4.918465 4.922085 3.718070 5.560271 6.001917 14 H 4.876579 5.611779 2.436960 4.763624 5.935167 15 H 4.600617 3.716469 4.923612 6.002491 5.560733 16 H 4.045233 2.436649 5.614025 5.937772 4.766189 17 S 3.606764 3.799738 4.576802 4.510311 4.133701 18 O 3.920651 4.711188 3.845218 4.110011 4.523303 19 O 4.360983 3.833239 5.526570 5.658146 4.917091 11 12 13 14 15 11 C 0.000000 12 C 2.941665 0.000000 13 H 1.080278 2.699837 0.000000 14 H 1.080187 4.021769 1.800891 0.000000 15 H 2.699487 1.080570 2.081532 3.722475 0.000000 16 H 4.021691 1.080324 3.722171 5.101802 1.800579 17 S 4.436151 4.056942 4.811507 5.032660 4.610061 18 O 4.162997 4.721637 4.730794 4.469851 5.126325 19 O 4.720735 3.690447 4.784163 5.469539 4.142623 16 17 18 19 16 H 0.000000 17 S 4.415156 0.000000 18 O 5.322986 1.406282 0.000000 19 O 3.823452 1.406654 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950714 0.7732983 0.7102284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223386483 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 -0.000061 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427962332E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 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=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266658 0.000029140 0.000206731 2 6 0.000140236 0.000021388 0.000124107 3 6 0.000080564 0.000021015 0.000080003 4 6 0.000037092 0.000019268 0.000063394 5 6 0.000124061 0.000011284 0.000121517 6 6 0.000252528 0.000040810 0.000203573 7 1 0.000034308 0.000006233 0.000017899 8 1 -0.000007679 -0.000002710 0.000004975 9 1 0.000008106 0.000000077 0.000009808 10 1 0.000031876 0.000002194 0.000017711 11 6 0.000072668 0.000024096 0.000068304 12 6 0.000089477 0.000016820 0.000063957 13 1 0.000009255 0.000003566 0.000007437 14 1 0.000001759 0.000000901 0.000004551 15 1 -0.000006004 0.000005581 0.000004526 16 1 0.000012740 0.000001692 0.000006299 17 16 -0.000550428 -0.000074676 -0.000527896 18 8 -0.000399244 -0.000121262 -0.000376370 19 8 -0.000197974 -0.000005417 -0.000100526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550428 RMS 0.000150163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190497 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50864 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238269 -0.003918 1.864566 2 6 0 1.083220 -0.720336 0.892935 3 6 0 1.729370 0.091344 -0.172374 4 6 0 1.498466 1.546463 -0.142134 5 6 0 0.718485 2.130353 0.787723 6 6 0 0.067410 1.331491 1.819101 7 1 0 -0.236650 -0.614266 2.633283 8 1 0 1.987337 2.130184 -0.923173 9 1 0 0.546489 3.205200 0.803441 10 1 0 -0.550425 1.859349 2.543781 11 6 0 2.488656 -0.450405 -1.139280 12 6 0 1.243717 -2.050500 0.992063 13 1 0 2.690960 -1.508388 -1.221437 14 1 0 2.957428 0.129676 -1.920658 15 1 0 1.849779 -2.633699 0.313682 16 1 0 0.772116 -2.651369 1.756017 17 16 0 -1.939881 -0.228859 -0.779068 18 8 0 -1.490766 0.676582 -1.756792 19 8 0 -2.065647 -1.620185 -0.615144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473521 0.000000 3 C 2.526179 1.487016 0.000000 4 C 2.831718 2.526297 1.473636 0.000000 5 C 2.438301 2.875853 2.470067 1.346823 0.000000 6 C 1.347063 2.469747 2.875074 2.437330 1.458019 7 H 1.090411 2.186806 3.497832 3.922029 3.442572 8 H 3.922387 3.498734 2.187947 1.090755 2.130059 9 H 3.394028 3.963070 3.470954 2.133490 1.088635 10 H 2.134276 3.471147 3.962424 3.392638 2.183418 11 C 3.779773 2.485560 1.343471 2.441774 3.675209 12 C 2.441451 1.343473 2.485813 3.780138 4.218667 13 H 4.219305 2.770635 2.141105 3.452398 4.600850 14 H 4.662574 3.485897 2.136842 2.701666 4.043625 15 H 3.452238 2.141052 2.770669 4.219590 4.919424 16 H 2.702918 2.137893 3.486761 4.663942 4.879071 17 S 3.432745 3.489453 3.732829 3.921693 3.884279 18 O 4.070243 3.949410 3.636229 3.507039 3.669986 19 O 3.750908 3.605467 4.186590 4.791065 4.877085 6 7 8 9 10 6 C 0.000000 7 H 2.131035 0.000000 8 H 3.441526 5.012634 0.000000 9 H 2.184461 4.306965 2.492569 0.000000 10 H 1.088813 2.495042 4.305039 2.458316 0.000000 11 C 4.217772 4.656862 2.637700 4.572705 5.304329 12 C 3.674990 2.635879 4.658241 5.305100 4.573149 13 H 4.918618 4.922318 3.717963 5.560288 6.002091 14 H 4.876716 5.611948 2.436818 4.763632 5.935319 15 H 4.600636 3.716429 4.923749 6.002597 5.560737 16 H 4.045215 2.436594 5.614095 5.937820 4.766157 17 S 3.635160 3.833233 4.583545 4.525388 4.163235 18 O 3.955228 4.744665 3.860710 4.135107 4.558300 19 O 4.380396 3.861267 5.530536 5.667450 4.937799 11 12 13 14 15 11 C 0.000000 12 C 2.941563 0.000000 13 H 1.080279 2.699625 0.000000 14 H 1.080183 4.021680 1.800880 0.000000 15 H 2.699265 1.080570 2.080985 3.722285 0.000000 16 H 4.021628 1.080314 3.722043 5.101739 1.800556 17 S 4.448682 4.073153 4.824683 5.041369 4.619402 18 O 4.181773 4.740314 4.748424 4.484684 5.138488 19 O 4.731256 3.704076 4.796394 5.477012 4.149757 16 17 18 19 16 H 0.000000 17 S 4.432847 0.000000 18 O 5.341884 1.406226 0.000000 19 O 3.839094 1.406583 2.628495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934537 0.7659998 0.7047739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080198764 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 -0.000063 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218101333E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 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=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255665 0.000026014 0.000197404 2 6 0.000129838 0.000018964 0.000118435 3 6 0.000070704 0.000019087 0.000074281 4 6 0.000022098 0.000016529 0.000055085 5 6 0.000107984 0.000006443 0.000111375 6 6 0.000239842 0.000038722 0.000192001 7 1 0.000034218 0.000006644 0.000015997 8 1 -0.000009796 -0.000003843 0.000005318 9 1 0.000006376 -0.000000613 0.000008959 10 1 0.000031320 0.000001803 0.000015892 11 6 0.000067570 0.000022089 0.000065286 12 6 0.000080950 0.000015260 0.000059092 13 1 0.000009076 0.000003940 0.000007410 14 1 0.000001252 0.000000549 0.000004477 15 1 -0.000007205 0.000006095 0.000005008 16 1 0.000012187 0.000001612 0.000005602 17 16 -0.000488516 -0.000060859 -0.000489804 18 8 -0.000373532 -0.000115988 -0.000353316 19 8 -0.000190033 -0.000002447 -0.000098500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489804 RMS 0.000138909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502794 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81374 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251982 -0.002119 1.875741 2 6 0 1.090414 -0.719212 0.898990 3 6 0 1.733138 0.092289 -0.168522 4 6 0 1.499699 1.547020 -0.139709 5 6 0 0.724044 2.131232 0.793547 6 6 0 0.080096 1.333124 1.829978 7 1 0 -0.217855 -0.611906 2.648004 8 1 0 1.983439 2.130226 -0.924326 9 1 0 0.550613 3.205868 0.808557 10 1 0 -0.533294 1.861408 2.558101 11 6 0 2.492271 -0.449184 -1.135710 12 6 0 1.247926 -2.049938 0.995354 13 1 0 2.697010 -1.506808 -1.216456 14 1 0 2.958653 0.130770 -1.918609 15 1 0 1.848709 -2.633781 0.312844 16 1 0 0.778932 -2.650655 1.761019 17 16 0 -1.949557 -0.230012 -0.788746 18 8 0 -1.505657 0.672379 -1.771595 19 8 0 -2.073508 -1.620751 -0.619091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473510 0.000000 3 C 2.526212 1.487014 0.000000 4 C 2.831725 2.526305 1.473623 0.000000 5 C 2.438273 2.875826 2.470048 1.346815 0.000000 6 C 1.347039 2.469730 2.875104 2.437353 1.458024 7 H 1.090403 2.186809 3.497868 3.922027 3.442527 8 H 3.922398 3.498753 2.187939 1.090760 2.130062 9 H 3.394000 3.963056 3.470940 2.133483 1.088644 10 H 2.134246 3.471121 3.962445 3.392651 2.183427 11 C 3.779894 2.485583 1.343476 2.441730 3.675215 12 C 2.441423 1.343475 2.485794 3.780193 4.218691 13 H 4.219471 2.770663 2.141104 3.452362 4.600874 14 H 4.662704 3.485921 2.136860 2.701628 4.043651 15 H 3.452221 2.141064 2.770655 4.219681 4.919482 16 H 2.702884 2.137893 3.486743 4.663984 4.879084 17 S 3.463842 3.511296 3.748439 3.934012 3.902213 18 O 4.104547 3.975945 3.660073 3.529902 3.698618 19 O 3.775191 3.623224 4.198580 4.799207 4.888683 6 7 8 9 10 6 C 0.000000 7 H 2.130982 0.000000 8 H 3.441551 5.012636 0.000000 9 H 2.184457 4.306913 2.492565 0.000000 10 H 1.088804 2.494969 4.305055 2.458318 0.000000 11 C 4.217881 4.657011 2.637602 4.572703 5.304443 12 C 3.674987 2.635849 4.658317 5.305151 4.573133 13 H 4.918762 4.922534 3.717867 5.560307 6.002252 14 H 4.876848 5.612105 2.436691 4.763645 5.935464 15 H 4.600655 3.716401 4.923871 6.002690 5.560741 16 H 4.045197 2.436560 5.614155 5.937859 4.766130 17 S 3.663414 3.867284 4.588851 4.539548 4.192997 18 O 3.990304 4.779192 3.875174 4.159808 4.594077 19 O 4.400151 3.890389 5.533698 5.676305 4.959057 11 12 13 14 15 11 C 0.000000 12 C 2.941470 0.000000 13 H 1.080281 2.699434 0.000000 14 H 1.080179 4.021598 1.800871 0.000000 15 H 2.699065 1.080571 2.080491 3.722110 0.000000 16 H 4.021573 1.080305 3.721931 5.101682 1.800533 17 S 4.460746 4.088892 4.837740 5.049482 4.628005 18 O 4.200676 4.759121 4.766492 4.499446 5.150471 19 O 4.741920 3.717870 4.809124 5.484452 4.156744 16 17 18 19 16 H 0.000000 17 S 4.450333 0.000000 18 O 5.361088 1.406182 0.000000 19 O 3.855132 1.406522 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918767 0.7588614 0.6994239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997192868 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 -0.000066 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954539444E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244449 0.000023103 0.000187645 2 6 0.000119734 0.000016729 0.000112802 3 6 0.000061718 0.000017445 0.000068885 4 6 0.000009112 0.000014119 0.000047992 5 6 0.000093447 0.000001948 0.000102205 6 6 0.000227395 0.000036929 0.000180187 7 1 0.000034041 0.000007101 0.000013927 8 1 -0.000011657 -0.000004984 0.000005895 9 1 0.000004841 -0.000001311 0.000008248 10 1 0.000030743 0.000001433 0.000013991 11 6 0.000062642 0.000020270 0.000062232 12 6 0.000072702 0.000013975 0.000054297 13 1 0.000008808 0.000004384 0.000007326 14 1 0.000000800 0.000000211 0.000004420 15 1 -0.000008347 0.000006653 0.000005555 16 1 0.000011621 0.000001548 0.000004888 17 16 -0.000429091 -0.000047869 -0.000453703 18 8 -0.000350372 -0.000111552 -0.000330714 19 8 -0.000182585 -0.000000135 -0.000096078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453703 RMS 0.000128306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261466 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11884 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266005 -0.000328 1.887177 2 6 0 1.097579 -0.718129 0.905112 3 6 0 1.736684 0.093184 -0.164711 4 6 0 1.500331 1.547465 -0.137541 5 6 0 0.729204 2.132013 0.799239 6 6 0 0.092934 1.334727 1.841040 7 1 0 -0.198349 -0.609508 2.663217 8 1 0 1.978515 2.130101 -0.925985 9 1 0 0.554086 3.206396 0.813401 10 1 0 -0.515754 1.863465 2.572758 11 6 0 2.495859 -0.447961 -1.132057 12 6 0 1.251954 -2.049427 0.998621 13 1 0 2.703360 -1.505171 -1.211193 14 1 0 2.959713 0.131855 -1.916553 15 1 0 1.847175 -2.633936 0.311817 16 1 0 0.785715 -2.649984 1.766079 17 16 0 -1.958675 -0.231068 -0.798290 18 8 0 -1.520611 0.668149 -1.786604 19 8 0 -2.081616 -1.621172 -0.623224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473501 0.000000 3 C 2.526240 1.487013 0.000000 4 C 2.831732 2.526311 1.473612 0.000000 5 C 2.438246 2.875799 2.470029 1.346808 0.000000 6 C 1.347017 2.469714 2.875131 2.437377 1.458030 7 H 1.090395 2.186815 3.497900 3.922026 3.442485 8 H 3.922410 3.498768 2.187933 1.090765 2.130066 9 H 3.393975 3.963041 3.470927 2.133477 1.088653 10 H 2.134219 3.471096 3.962462 3.392665 2.183439 11 C 3.779999 2.485605 1.343481 2.441692 3.675220 12 C 2.441400 1.343477 2.485777 3.780236 4.218704 13 H 4.219615 2.770689 2.141104 3.452331 4.600896 14 H 4.662821 3.485945 2.136877 2.701598 4.043678 15 H 3.452209 2.141077 2.770644 4.219755 4.919523 16 H 2.702858 2.137893 3.486727 4.664014 4.879085 17 S 3.494879 3.532633 3.763276 3.945186 3.919304 18 O 4.139508 4.002752 3.683897 3.552280 3.727083 19 O 3.800075 3.641233 4.210542 4.806921 4.900052 6 7 8 9 10 6 C 0.000000 7 H 2.130932 0.000000 8 H 3.441578 5.012640 0.000000 9 H 2.184456 4.306867 2.492564 0.000000 10 H 1.088796 2.494899 4.305076 2.458325 0.000000 11 C 4.217976 4.657140 2.637520 4.572703 5.304540 12 C 3.674982 2.635835 4.658374 5.305186 4.573119 13 H 4.918889 4.922721 3.717787 5.560326 6.002390 14 H 4.876969 5.612243 2.436588 4.763664 5.935592 15 H 4.600670 3.716390 4.923967 6.002761 5.560746 16 H 4.045181 2.436551 5.614196 5.937882 4.766107 17 S 3.691460 3.901794 4.592699 4.552766 4.222920 18 O 4.025872 4.814737 3.888682 4.184148 4.630610 19 O 4.420249 3.920568 5.536097 5.684737 4.980855 11 12 13 14 15 11 C 0.000000 12 C 2.941390 0.000000 13 H 1.080283 2.699272 0.000000 14 H 1.080177 4.021525 1.800862 0.000000 15 H 2.698897 1.080573 2.080077 3.721958 0.000000 16 H 4.021528 1.080297 3.721842 5.101635 1.800509 17 S 4.472283 4.104078 4.850608 5.056952 4.635796 18 O 4.219735 4.778055 4.785013 4.514178 5.162278 19 O 4.752747 3.731819 4.822360 5.491885 4.163579 16 17 18 19 16 H 0.000000 17 S 4.467530 0.000000 18 O 5.380586 1.406149 0.000000 19 O 3.871538 1.406468 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903502 0.7518863 0.6941808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3976709750 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640230346E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233149 0.000020395 0.000177596 2 6 0.000109974 0.000014674 0.000107265 3 6 0.000053544 0.000016065 0.000063802 4 6 -0.000002057 0.000011999 0.000041964 5 6 0.000080335 -0.000002219 0.000093921 6 6 0.000215260 0.000035417 0.000168253 7 1 0.000033792 0.000007600 0.000011716 8 1 -0.000013284 -0.000006124 0.000006665 9 1 0.000003481 -0.000002011 0.000007661 10 1 0.000030149 0.000001085 0.000012031 11 6 0.000057899 0.000018620 0.000059163 12 6 0.000064768 0.000012957 0.000049601 13 1 0.000008469 0.000004888 0.000007197 14 1 0.000000396 -0.000000115 0.000004377 15 1 -0.000009433 0.000007255 0.000006161 16 1 0.000011046 0.000001498 0.000004162 17 16 -0.000372672 -0.000035794 -0.000419875 18 8 -0.000329310 -0.000107885 -0.000308320 19 8 -0.000175504 0.000001695 -0.000093338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419875 RMS 0.000118379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018511322 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42394 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280320 0.001458 1.898850 2 6 0 1.104701 -0.717083 0.911290 3 6 0 1.740009 0.094033 -0.160941 4 6 0 1.500376 1.547800 -0.135614 5 6 0 0.733967 2.132699 0.804804 6 6 0 0.105912 1.336304 1.852264 7 1 0 -0.178155 -0.607066 2.678881 8 1 0 1.972595 2.129809 -0.928114 9 1 0 0.556921 3.206788 0.817987 10 1 0 -0.497823 1.865524 2.587717 11 6 0 2.499412 -0.446733 -1.128324 12 6 0 1.255779 -2.048964 1.001851 13 1 0 2.709988 -1.503470 -1.205666 14 1 0 2.960612 0.132937 -1.914490 15 1 0 1.845155 -2.634157 0.310600 16 1 0 0.792428 -2.649354 1.771177 17 16 0 -1.967190 -0.232033 -0.807683 18 8 0 -1.535653 0.663892 -1.801809 19 8 0 -2.089988 -1.621455 -0.627537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473492 0.000000 3 C 2.526262 1.487012 0.000000 4 C 2.831740 2.526314 1.473603 0.000000 5 C 2.438221 2.875768 2.470009 1.346802 0.000000 6 C 1.346997 2.469698 2.875153 2.437400 1.458037 7 H 1.090390 2.186825 3.497925 3.922027 3.442448 8 H 3.922422 3.498777 2.187929 1.090771 2.130074 9 H 3.393952 3.963021 3.470914 2.133472 1.088662 10 H 2.134194 3.471073 3.962473 3.392680 2.183454 11 C 3.780083 2.485625 1.343484 2.441661 3.675221 12 C 2.441385 1.343478 2.485759 3.780260 4.218700 13 H 4.219729 2.770713 2.141103 3.452307 4.600910 14 H 4.662919 3.485968 2.136894 2.701578 4.043705 15 H 3.452204 2.141091 2.770636 4.219803 4.919542 16 H 2.702843 2.137894 3.486712 4.664027 4.879071 17 S 3.525781 3.553400 3.777290 3.955186 3.935521 18 O 4.175099 4.029822 3.707715 3.574209 3.755396 19 O 3.825550 3.659496 4.222498 4.814237 4.911212 6 7 8 9 10 6 C 0.000000 7 H 2.130886 0.000000 8 H 3.441607 5.012646 0.000000 9 H 2.184456 4.306825 2.492566 0.000000 10 H 1.088789 2.494834 4.305100 2.458337 0.000000 11 C 4.218052 4.657240 2.637458 4.572703 5.304612 12 C 3.674974 2.635843 4.658405 5.305199 4.573107 13 H 4.918990 4.922866 3.717727 5.560341 6.002493 14 H 4.877072 5.612354 2.436516 4.763687 5.935697 15 H 4.600679 3.716401 4.924025 6.002801 5.560749 16 H 4.045163 2.436575 5.614211 5.937881 4.766089 17 S 3.719240 3.936676 4.595074 4.565022 4.252943 18 O 4.061911 4.851259 3.901289 4.208149 4.667863 19 O 4.440690 3.951771 5.537771 5.692767 5.003186 11 12 13 14 15 11 C 0.000000 12 C 2.941328 0.000000 13 H 1.080285 2.699151 0.000000 14 H 1.080176 4.021466 1.800853 0.000000 15 H 2.698773 1.080574 2.079772 3.721838 0.000000 16 H 4.021497 1.080289 3.721785 5.101598 1.800486 17 S 4.483240 4.118638 4.863223 5.063739 4.642706 18 O 4.238965 4.797102 4.803990 4.528908 5.173901 19 O 4.763754 3.745908 4.836106 5.499336 4.170253 16 17 18 19 16 H 0.000000 17 S 4.484356 0.000000 18 O 5.400351 1.406127 0.000000 19 O 3.888281 1.406423 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888839 0.7450780 0.6890465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0021569405 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 -0.000070 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278075197E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221894 0.000017884 0.000167398 2 6 0.000100593 0.000012776 0.000101870 3 6 0.000046130 0.000014918 0.000059008 4 6 -0.000011593 0.000010140 0.000036855 5 6 0.000068544 -0.000006083 0.000086459 6 6 0.000203520 0.000034173 0.000156311 7 1 0.000033493 0.000008134 0.000009394 8 1 -0.000014697 -0.000007258 0.000007599 9 1 0.000002284 -0.000002713 0.000007186 10 1 0.000029555 0.000000762 0.000010032 11 6 0.000053357 0.000017122 0.000056111 12 6 0.000057180 0.000012197 0.000045031 13 1 0.000008072 0.000005442 0.000007030 14 1 0.000000036 -0.000000425 0.000004344 15 1 -0.000010465 0.000007899 0.000006824 16 1 0.000010470 0.000001461 0.000003435 17 16 -0.000319751 -0.000024776 -0.000388571 18 8 -0.000309941 -0.000104893 -0.000285974 19 8 -0.000168681 0.000003241 -0.000090341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388571 RMS 0.000109151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022295753 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72904 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294912 0.003245 1.910734 2 6 0 1.111765 -0.716073 0.917510 3 6 0 1.743111 0.094838 -0.157214 4 6 0 1.499846 1.548028 -0.133914 5 6 0 0.738340 2.133293 0.810244 6 6 0 0.119019 1.337859 1.863630 7 1 0 -0.157299 -0.604574 2.694954 8 1 0 1.965707 2.129349 -0.930679 9 1 0 0.559129 3.207045 0.822329 10 1 0 -0.479518 1.867593 2.602943 11 6 0 2.502926 -0.445494 -1.124518 12 6 0 1.259375 -2.048546 1.005034 13 1 0 2.716877 -1.501698 -1.199890 14 1 0 2.961351 0.134022 -1.912418 15 1 0 1.842622 -2.634439 0.309192 16 1 0 0.799038 -2.648760 1.776295 17 16 0 -1.975064 -0.232917 -0.816913 18 8 0 -1.550797 0.659609 -1.817190 19 8 0 -2.098638 -1.621609 -0.632024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473486 0.000000 3 C 2.526277 1.487012 0.000000 4 C 2.831749 2.526311 1.473595 0.000000 5 C 2.438198 2.875732 2.469987 1.346797 0.000000 6 C 1.346979 2.469681 2.875167 2.437424 1.458045 7 H 1.090385 2.186838 3.497941 3.922029 3.442414 8 H 3.922435 3.498777 2.187929 1.090777 2.130084 9 H 3.393932 3.962994 3.470901 2.133469 1.088672 10 H 2.134172 3.471051 3.962475 3.392697 2.183471 11 C 3.780138 2.485643 1.343486 2.441638 3.675216 12 C 2.441378 1.343478 2.485742 3.780260 4.218672 13 H 4.219804 2.770736 2.141103 3.452289 4.600914 14 H 4.662992 3.485989 2.136911 2.701571 4.043730 15 H 3.452205 2.141106 2.770630 4.219818 4.919529 16 H 2.702841 2.137894 3.486698 4.664018 4.879034 17 S 3.556490 3.573538 3.790442 3.963994 3.950842 18 O 4.211279 4.057132 3.731530 3.595709 3.783557 19 O 3.851603 3.678008 4.234462 4.821182 4.922181 6 7 8 9 10 6 C 0.000000 7 H 2.130844 0.000000 8 H 3.441638 5.012654 0.000000 9 H 2.184459 4.306789 2.492574 0.000000 10 H 1.088783 2.494775 4.305128 2.458355 0.000000 11 C 4.218103 4.657303 2.637422 4.572702 5.304650 12 C 3.674961 2.635877 4.658400 5.305183 4.573096 13 H 4.919056 4.922959 3.717692 5.560352 6.002550 14 H 4.877152 5.612430 2.436483 4.763716 5.935768 15 H 4.600678 3.716436 4.924033 6.002800 5.560749 16 H 4.045144 2.436639 5.614192 5.937850 4.766078 17 S 3.746709 3.971852 4.595967 4.576307 4.283015 18 O 4.098383 4.888705 3.913034 4.231817 4.705788 19 O 4.461473 3.983960 5.538752 5.700418 5.026042 11 12 13 14 15 11 C 0.000000 12 C 2.941290 0.000000 13 H 1.080288 2.699083 0.000000 14 H 1.080175 4.021424 1.800845 0.000000 15 H 2.698704 1.080576 2.079604 3.721758 0.000000 16 H 4.021484 1.080283 3.721766 5.101576 1.800463 17 S 4.493574 4.132505 4.875529 5.069809 4.648672 18 O 4.258371 4.816235 4.823416 4.543654 5.185320 19 O 4.774955 3.760118 4.850365 5.506826 4.176751 16 17 18 19 16 H 0.000000 17 S 4.500741 0.000000 18 O 5.420347 1.406114 0.000000 19 O 3.905326 1.406385 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874880 0.7384391 0.6840229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135009425 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 -0.000072 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870939130E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210825 0.000015564 0.000157176 2 6 0.000091634 0.000011013 0.000096668 3 6 0.000039439 0.000013979 0.000054497 4 6 -0.000019677 0.000008519 0.000032555 5 6 0.000057991 -0.000009658 0.000079753 6 6 0.000192239 0.000033179 0.000144472 7 1 0.000033155 0.000008703 0.000006987 8 1 -0.000015915 -0.000008381 0.000008666 9 1 0.000001238 -0.000003413 0.000006808 10 1 0.000028967 0.000000461 0.000008011 11 6 0.000049026 0.000015755 0.000053102 12 6 0.000049978 0.000011689 0.000040618 13 1 0.000007622 0.000006038 0.000006834 14 1 -0.000000283 -0.000000723 0.000004316 15 1 -0.000011448 0.000008586 0.000007541 16 1 0.000009900 0.000001434 0.000002714 17 16 -0.000270775 -0.000014988 -0.000359973 18 8 -0.000291904 -0.000102452 -0.000263597 19 8 -0.000162013 0.000004696 -0.000087148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359973 RMS 0.000100637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026664642 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03414 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309768 0.005038 1.922806 2 6 0 1.118760 -0.715093 0.923763 3 6 0 1.745988 0.095602 -0.153532 4 6 0 1.498752 1.548148 -0.132430 5 6 0 0.742327 2.133797 0.815561 6 6 0 0.132247 1.339400 1.875117 7 1 0 -0.135800 -0.602024 2.711397 8 1 0 1.957876 2.128719 -0.933648 9 1 0 0.560721 3.207170 0.826438 10 1 0 -0.460849 1.869683 2.618404 11 6 0 2.506393 -0.444241 -1.120646 12 6 0 1.262717 -2.048166 1.008161 13 1 0 2.724005 -1.499849 -1.193885 14 1 0 2.961931 0.135112 -1.910339 15 1 0 1.839553 -2.634778 0.307593 16 1 0 0.805509 -2.648199 1.781415 17 16 0 -1.982273 -0.233730 -0.825978 18 8 0 -1.566043 0.655305 -1.832714 19 8 0 -2.107576 -1.621642 -0.636676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473480 0.000000 3 C 2.526283 1.487013 0.000000 4 C 2.831760 2.526302 1.473588 0.000000 5 C 2.438178 2.875688 2.469962 1.346792 0.000000 6 C 1.346963 2.469661 2.875171 2.437449 1.458055 7 H 1.090381 2.186856 3.497945 3.922034 3.442385 8 H 3.922449 3.498766 2.187931 1.090783 2.130098 9 H 3.393913 3.962957 3.470886 2.133467 1.088682 10 H 2.134152 3.471028 3.962464 3.392714 2.183491 11 C 3.780160 2.485658 1.343487 2.441624 3.675201 12 C 2.441380 1.343477 2.485724 3.780230 4.218615 13 H 4.219833 2.770756 2.141102 3.452278 4.600902 14 H 4.663034 3.486010 2.136926 2.701579 4.043750 15 H 3.452215 2.141121 2.770626 4.219791 4.919476 16 H 2.702854 2.137894 3.486684 4.663981 4.878970 17 S 3.586958 3.593008 3.802706 3.971603 3.965259 18 O 4.247993 4.084645 3.755325 3.616781 3.811545 19 O 3.878220 3.696761 4.246447 4.827777 4.932977 6 7 8 9 10 6 C 0.000000 7 H 2.130807 0.000000 8 H 3.441672 5.012663 0.000000 9 H 2.184464 4.306758 2.492589 0.000000 10 H 1.088778 2.494722 4.305160 2.458378 0.000000 11 C 4.218121 4.657320 2.637417 4.572699 5.304646 12 C 3.674940 2.635942 4.658352 5.305128 4.573085 13 H 4.919077 4.922987 3.717686 5.560353 6.002548 14 H 4.877202 5.612464 2.436498 4.763748 5.935796 15 H 4.600665 3.716501 4.923981 6.002747 5.560743 16 H 4.045121 2.436751 5.614131 5.937781 4.766074 17 S 3.773837 4.007258 4.595382 4.586620 4.313101 18 O 4.135237 4.927009 3.923937 4.255142 4.744325 19 O 4.482597 4.017103 5.539071 5.707708 5.049416 11 12 13 14 15 11 C 0.000000 12 C 2.941280 0.000000 13 H 1.080290 2.699078 0.000000 14 H 1.080176 4.021402 1.800837 0.000000 15 H 2.698702 1.080578 2.079604 3.721726 0.000000 16 H 4.021492 1.080278 3.721793 5.101571 1.800439 17 S 4.503250 4.145625 4.887481 5.075139 4.653640 18 O 4.277940 4.835413 4.843274 4.558418 5.196503 19 O 4.786356 3.774426 4.865130 5.514373 4.183052 16 17 18 19 16 H 0.000000 17 S 4.516623 0.000000 18 O 5.440526 1.406111 0.000000 19 O 3.922633 1.406355 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861722 0.7319720 0.6791111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2320539897 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 -0.000074 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421636517E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200038 0.000013425 0.000147035 2 6 0.000083133 0.000009369 0.000091703 3 6 0.000033419 0.000013226 0.000050250 4 6 -0.000026465 0.000007112 0.000028956 5 6 0.000048595 -0.000012967 0.000073750 6 6 0.000181487 0.000032420 0.000132834 7 1 0.000032794 0.000009301 0.000004513 8 1 -0.000016959 -0.000009492 0.000009847 9 1 0.000000329 -0.000004111 0.000006521 10 1 0.000028397 0.000000181 0.000005982 11 6 0.000044908 0.000014511 0.000050154 12 6 0.000043192 0.000011423 0.000036392 13 1 0.000007135 0.000006664 0.000006617 14 1 -0.000000563 -0.000001008 0.000004296 15 1 -0.000012383 0.000009317 0.000008311 16 1 0.000009344 0.000001417 0.000002007 17 16 -0.000226132 -0.000006611 -0.000334102 18 8 -0.000274858 -0.000100380 -0.000241249 19 8 -0.000155411 0.000006202 -0.000083817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334102 RMS 0.000092836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031745923 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33923 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324877 0.006846 1.935044 2 6 0 1.125673 -0.714141 0.930038 3 6 0 1.748639 0.096329 -0.149898 4 6 0 1.497106 1.548164 -0.131150 5 6 0 0.745936 2.134214 0.820757 6 6 0 0.145591 1.340933 1.886706 7 1 0 -0.113675 -0.599408 2.728171 8 1 0 1.949128 2.127919 -0.936992 9 1 0 0.561712 3.207164 0.830327 10 1 0 -0.441826 1.871803 2.634067 11 6 0 2.509805 -0.442970 -1.116716 12 6 0 1.265782 -2.047821 1.011223 13 1 0 2.731355 -1.497917 -1.187665 14 1 0 2.962355 0.136212 -1.908254 15 1 0 1.835922 -2.635167 0.305802 16 1 0 0.811809 -2.647663 1.786523 17 16 0 -1.988804 -0.234486 -0.834879 18 8 0 -1.581377 0.650988 -1.848338 19 8 0 -2.116804 -1.621564 -0.641485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473476 0.000000 3 C 2.526279 1.487014 0.000000 4 C 2.831773 2.526283 1.473582 0.000000 5 C 2.438159 2.875634 2.469931 1.346788 0.000000 6 C 1.346948 2.469636 2.875162 2.437474 1.458066 7 H 1.090378 2.186877 3.497935 3.922040 3.442361 8 H 3.922465 3.498740 2.187937 1.090789 2.130116 9 H 3.393896 3.962906 3.470869 2.133467 1.088693 10 H 2.134135 3.471005 3.962437 3.392732 2.183514 11 C 3.780143 2.485670 1.343486 2.441621 3.675175 12 C 2.441394 1.343475 2.485706 3.780164 4.218523 13 H 4.219805 2.770773 2.141101 3.452275 4.600872 14 H 4.663041 3.486029 2.136939 2.701603 4.043763 15 H 3.452234 2.141137 2.770623 4.219713 4.919374 16 H 2.702883 2.137892 3.486670 4.663911 4.878872 17 S 3.617158 3.611782 3.814068 3.978020 3.978778 18 O 4.285172 4.112308 3.779068 3.637405 3.839325 19 O 3.905384 3.715745 4.258457 4.834042 4.943612 6 7 8 9 10 6 C 0.000000 7 H 2.130776 0.000000 8 H 3.441710 5.012673 0.000000 9 H 2.184471 4.306734 2.492611 0.000000 10 H 1.088775 2.494678 4.305197 2.458406 0.000000 11 C 4.218099 4.657282 2.637447 4.572692 5.304590 12 C 3.674909 2.636042 4.658252 5.305027 4.573074 13 H 4.919045 4.922935 3.717714 5.560344 6.002476 14 H 4.877215 5.612444 2.436570 4.763786 5.935773 15 H 4.600636 3.716600 4.923854 6.002630 5.560731 16 H 4.045093 2.436919 5.614019 5.937665 4.766078 17 S 3.800607 4.042846 4.593331 4.595976 4.343176 18 O 4.172409 4.966093 3.933999 4.278097 4.783401 19 O 4.504061 4.051161 5.538750 5.714656 5.073303 11 12 13 14 15 11 C 0.000000 12 C 2.941304 0.000000 13 H 1.080293 2.699149 0.000000 14 H 1.080178 4.021405 1.800829 0.000000 15 H 2.698778 1.080580 2.079803 3.721751 0.000000 16 H 4.021524 1.080274 3.721876 5.101585 1.800416 17 S 4.512248 4.157958 4.899042 5.079717 4.657570 18 O 4.297649 4.854583 4.863531 4.573192 5.207405 19 O 4.797962 3.788803 4.880393 5.521986 4.189127 16 17 18 19 16 H 0.000000 17 S 4.531954 0.000000 18 O 5.460829 1.406115 0.000000 19 O 3.940161 1.406332 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849461 0.7256779 0.6743116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8581740953 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 -0.000076 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932896689E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189616 0.000011448 0.000137056 2 6 0.000075097 0.000007830 0.000086999 3 6 0.000028021 0.000012639 0.000046261 4 6 -0.000032101 0.000005898 0.000025969 5 6 0.000040279 -0.000016032 0.000068407 6 6 0.000171312 0.000031888 0.000121467 7 1 0.000032421 0.000009925 0.000001994 8 1 -0.000017849 -0.000010589 0.000011122 9 1 -0.000000452 -0.000004804 0.000006313 10 1 0.000027854 -0.000000081 0.000003956 11 6 0.000041010 0.000013367 0.000047284 12 6 0.000036866 0.000011392 0.000032387 13 1 0.000006616 0.000007315 0.000006385 14 1 -0.000000812 -0.000001280 0.000004278 15 1 -0.000013271 0.000010091 0.000009135 16 1 0.000008808 0.000001408 0.000001321 17 16 -0.000186099 0.000000182 -0.000310889 18 8 -0.000258512 -0.000098492 -0.000219038 19 8 -0.000148803 0.000007897 -0.000080409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310889 RMS 0.000085727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037573726 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64433 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340232 0.008675 1.947426 2 6 0 1.132496 -0.713211 0.936327 3 6 0 1.751063 0.097021 -0.146316 4 6 0 1.494920 1.548075 -0.130065 5 6 0 0.749177 2.134549 0.825835 6 6 0 0.159050 1.342466 1.898380 7 1 0 -0.090940 -0.596715 2.745242 8 1 0 1.939485 2.126943 -0.940686 9 1 0 0.562118 3.207031 0.834007 10 1 0 -0.422452 1.873965 2.649904 11 6 0 2.513157 -0.441676 -1.112734 12 6 0 1.268550 -2.047504 1.014214 13 1 0 2.738905 -1.495896 -1.181247 14 1 0 2.962619 0.137323 -1.906165 15 1 0 1.831707 -2.635599 0.303823 16 1 0 0.817910 -2.647146 1.791605 17 16 0 -1.994661 -0.235203 -0.843627 18 8 0 -1.596774 0.646669 -1.864008 19 8 0 -2.126319 -1.621387 -0.646439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473473 0.000000 3 C 2.526263 1.487016 0.000000 4 C 2.831789 2.526254 1.473578 0.000000 5 C 2.438144 2.875566 2.469893 1.346785 0.000000 6 C 1.346934 2.469606 2.875138 2.437502 1.458080 7 H 1.090375 2.186902 3.497907 3.922049 3.442343 8 H 3.922482 3.498698 2.187947 1.090794 2.130138 9 H 3.393879 3.962840 3.470848 2.133469 1.088703 10 H 2.134120 3.470979 3.962391 3.392749 2.183540 11 C 3.780079 2.485680 1.343483 2.441629 3.675134 12 C 2.441420 1.343471 2.485687 3.780054 4.218389 13 H 4.219711 2.770787 2.141098 3.452281 4.600818 14 H 4.663006 3.486046 2.136951 2.701646 4.043768 15 H 3.452262 2.141152 2.770621 4.219575 4.919216 16 H 2.702932 2.137890 3.486656 4.663802 4.878734 17 S 3.647079 3.629855 3.824535 3.983269 3.991425 18 O 4.322737 4.140056 3.802709 3.657549 3.866850 19 O 3.933079 3.734944 4.270497 4.839991 4.954102 6 7 8 9 10 6 C 0.000000 7 H 2.130750 0.000000 8 H 3.441751 5.012685 0.000000 9 H 2.184480 4.306715 2.492642 0.000000 10 H 1.088772 2.494645 4.305239 2.458439 0.000000 11 C 4.218031 4.657181 2.637519 4.572681 5.304473 12 C 3.674866 2.636182 4.658090 5.304871 4.573061 13 H 4.918949 4.922790 3.717783 5.560321 6.002321 14 H 4.877185 5.612363 2.436707 4.763828 5.935688 15 H 4.600587 3.716738 4.923640 6.002439 5.560710 16 H 4.045060 2.437150 5.613847 5.937492 4.766091 17 S 3.827024 4.078581 4.589843 4.604405 4.373236 18 O 4.209823 5.005869 3.943204 4.300645 4.822934 19 O 4.525864 4.086100 5.537808 5.721279 5.097698 11 12 13 14 15 11 C 0.000000 12 C 2.941367 0.000000 13 H 1.080295 2.699308 0.000000 14 H 1.080180 4.021437 1.800822 0.000000 15 H 2.698946 1.080582 2.080232 3.721842 0.000000 16 H 4.021585 1.080270 3.722022 5.101622 1.800392 17 S 4.520562 4.169479 4.910192 5.083542 4.660433 18 O 4.317458 4.873686 4.884144 4.587949 5.217974 19 O 4.809770 3.803219 4.896138 5.529671 4.194948 16 17 18 19 16 H 0.000000 17 S 4.546700 0.000000 18 O 5.481188 1.406126 0.000000 19 O 3.957869 1.406316 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838191 0.7195568 0.6696236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4921950717 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_IRC.chk" B after Tr= 0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 -0.000077 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407322446E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179617 0.000009625 0.000127286 2 6 0.000067544 0.000006389 0.000082583 3 6 0.000023212 0.000012195 0.000042511 4 6 -0.000036705 0.000004873 0.000023535 5 6 0.000032979 -0.000018876 0.000063669 6 6 0.000161716 0.000031560 0.000110425 7 1 0.000032036 0.000010559 -0.000000537 8 1 -0.000018607 -0.000011673 0.000012478 9 1 -0.000001118 -0.000005492 0.000006174 10 1 0.000027343 -0.000000329 0.000001938 11 6 0.000037319 0.000012310 0.000044499 12 6 0.000031018 0.000011575 0.000028625 13 1 0.000006069 0.000007986 0.000006138 14 1 -0.000001031 -0.000001544 0.000004269 15 1 -0.000014115 0.000010906 0.000010007 16 1 0.000008305 0.000001409 0.000000666 17 16 -0.000150842 0.000005253 -0.000290106 18 8 -0.000242604 -0.000096553 -0.000197183 19 8 -0.000142137 0.000009827 -0.000076976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290106 RMS 0.000079268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044140603 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94943 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94943 2 -0.02263 -14.64433 3 -0.02258 -14.33923 4 -0.02252 -14.03414 5 -0.02246 -13.72904 6 -0.02240 -13.42394 7 -0.02233 -13.11884 8 -0.02226 -12.81374 9 -0.02218 -12.50864 10 -0.02209 -12.20354 11 -0.02200 -11.89844 12 -0.02191 -11.59334 13 -0.02180 -11.28824 14 -0.02169 -10.98314 15 -0.02157 -10.67804 16 -0.02144 -10.37294 17 -0.02131 -10.06784 18 -0.02116 -9.76274 19 -0.02100 -9.45764 20 -0.02083 -9.15254 21 -0.02064 -8.84743 22 -0.02044 -8.54233 23 -0.02022 -8.23722 24 -0.01998 -7.93211 25 -0.01972 -7.62700 26 -0.01944 -7.32190 27 -0.01913 -7.01679 28 -0.01880 -6.71170 29 -0.01843 -6.40661 30 -0.01803 -6.10153 31 -0.01759 -5.79645 32 -0.01712 -5.49137 33 -0.01659 -5.18629 34 -0.01602 -4.88121 35 -0.01540 -4.57612 36 -0.01471 -4.27102 37 -0.01396 -3.96592 38 -0.01314 -3.66081 39 -0.01224 -3.35570 40 -0.01126 -3.05059 41 -0.01020 -2.74547 42 -0.00906 -2.44037 43 -0.00784 -2.13527 44 -0.00654 -1.83018 45 -0.00518 -1.52511 46 -0.00380 -1.22005 47 -0.00246 -0.91501 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61011 53 -0.00469 0.91519 54 -0.00846 1.22027 55 -0.01299 1.52534 56 -0.01785 1.83038 57 -0.02261 2.13532 58 -0.02691 2.44001 59 -0.03054 2.74432 60 -0.03346 3.04842 61 -0.03574 3.35256 62 -0.03745 3.65640 63 -0.03870 3.95974 64 -0.03964 4.26330 65 -0.04035 4.56735 66 -0.04090 4.87173 67 -0.04131 5.17634 68 -0.04161 5.48112 69 -0.04179 5.78579 70 -0.04188 6.08689 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340232 0.008675 1.947426 2 6 0 1.132496 -0.713211 0.936327 3 6 0 1.751063 0.097021 -0.146316 4 6 0 1.494920 1.548075 -0.130065 5 6 0 0.749177 2.134549 0.825835 6 6 0 0.159050 1.342466 1.898380 7 1 0 -0.090940 -0.596715 2.745242 8 1 0 1.939485 2.126943 -0.940686 9 1 0 0.562118 3.207031 0.834007 10 1 0 -0.422452 1.873965 2.649904 11 6 0 2.513157 -0.441676 -1.112734 12 6 0 1.268550 -2.047504 1.014214 13 1 0 2.738905 -1.495896 -1.181247 14 1 0 2.962619 0.137323 -1.906165 15 1 0 1.831707 -2.635599 0.303823 16 1 0 0.817910 -2.647146 1.791605 17 16 0 -1.994661 -0.235203 -0.843627 18 8 0 -1.596774 0.646669 -1.864008 19 8 0 -2.126319 -1.621387 -0.646439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473473 0.000000 3 C 2.526263 1.487016 0.000000 4 C 2.831789 2.526254 1.473578 0.000000 5 C 2.438144 2.875566 2.469893 1.346785 0.000000 6 C 1.346934 2.469606 2.875138 2.437502 1.458080 7 H 1.090375 2.186902 3.497907 3.922049 3.442343 8 H 3.922482 3.498698 2.187947 1.090794 2.130138 9 H 3.393879 3.962840 3.470848 2.133469 1.088703 10 H 2.134120 3.470979 3.962391 3.392749 2.183540 11 C 3.780079 2.485680 1.343483 2.441629 3.675134 12 C 2.441420 1.343471 2.485687 3.780054 4.218389 13 H 4.219711 2.770787 2.141098 3.452281 4.600818 14 H 4.663006 3.486046 2.136951 2.701646 4.043768 15 H 3.452262 2.141152 2.770621 4.219575 4.919216 16 H 2.702932 2.137890 3.486656 4.663802 4.878734 17 S 3.647079 3.629855 3.824535 3.983269 3.991425 18 O 4.322737 4.140056 3.802709 3.657549 3.866850 19 O 3.933079 3.734944 4.270497 4.839991 4.954102 6 7 8 9 10 6 C 0.000000 7 H 2.130750 0.000000 8 H 3.441751 5.012685 0.000000 9 H 2.184480 4.306715 2.492642 0.000000 10 H 1.088772 2.494645 4.305239 2.458439 0.000000 11 C 4.218031 4.657181 2.637519 4.572681 5.304473 12 C 3.674866 2.636182 4.658090 5.304871 4.573061 13 H 4.918949 4.922790 3.717783 5.560321 6.002321 14 H 4.877185 5.612363 2.436707 4.763828 5.935688 15 H 4.600587 3.716738 4.923640 6.002439 5.560710 16 H 4.045060 2.437150 5.613847 5.937492 4.766091 17 S 3.827024 4.078581 4.589843 4.604405 4.373236 18 O 4.209823 5.005869 3.943204 4.300645 4.822934 19 O 4.525864 4.086100 5.537808 5.721279 5.097698 11 12 13 14 15 11 C 0.000000 12 C 2.941367 0.000000 13 H 1.080295 2.699308 0.000000 14 H 1.080180 4.021437 1.800822 0.000000 15 H 2.698946 1.080582 2.080232 3.721842 0.000000 16 H 4.021585 1.080270 3.722022 5.101622 1.800392 17 S 4.520562 4.169479 4.910192 5.083542 4.660433 18 O 4.317458 4.873686 4.884144 4.587949 5.217974 19 O 4.809770 3.803219 4.896138 5.529671 4.194948 16 17 18 19 16 H 0.000000 17 S 4.546700 0.000000 18 O 5.481188 1.406126 0.000000 19 O 3.957869 1.406316 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838191 0.7195568 0.6696236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953013 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152239 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142629 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 C 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 H 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 0.847356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846279 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850906 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853949 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352665 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.343639 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841589 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841812 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841097 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841908 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859347 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.569306 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572102 Mulliken charges: 1 1 C -0.177492 2 C 0.039631 3 C 0.046987 4 C -0.152239 5 C -0.152303 6 C -0.142629 7 H 0.152644 8 H 0.153721 9 H 0.149094 10 H 0.146051 11 C -0.352665 12 C -0.343639 13 H 0.158411 14 H 0.158188 15 H 0.158903 16 H 0.158092 17 S 1.140653 18 O -0.569306 19 O -0.572102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024848 2 C 0.039631 3 C 0.046987 4 C 0.001482 5 C -0.003208 6 C 0.003422 11 C -0.036066 12 C -0.026644 17 S 1.140653 18 O -0.569306 19 O -0.572102 APT charges: 1 1 C -0.177492 2 C 0.039631 3 C 0.046987 4 C -0.152239 5 C -0.152303 6 C -0.142629 7 H 0.152644 8 H 0.153721 9 H 0.149094 10 H 0.146051 11 C -0.352665 12 C -0.343639 13 H 0.158411 14 H 0.158188 15 H 0.158903 16 H 0.158092 17 S 1.140653 18 O -0.569306 19 O -0.572102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024848 2 C 0.039631 3 C 0.046987 4 C 0.001482 5 C -0.003208 6 C 0.003422 11 C -0.036066 12 C -0.026644 17 S 1.140653 18 O -0.569306 19 O -0.572102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3211 Y= 0.2600 Z= 1.5562 Tot= 1.6101 N-N= 3.274921950717D+02 E-N=-5.836306261019D+02 KE=-3.417619536376D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.960 -4.680 123.802 -33.564 -14.523 67.087 This type of calculation cannot be archived. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:29:24 2018.