Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 14-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.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 3.21193 0.60401 0.22887 C 2.04964 1.34456 0.10106 C 0.79045 0.71395 -0.0924 C 0.7181 -0.68878 -0.20753 C 1.93146 -1.42287 -0.06351 C 3.14664 -0.79977 0.15601 H -0.36732 2.43294 -0.85148 H 4.16881 1.09761 0.38252 H 2.10239 2.43235 0.16047 C -0.30406 1.67396 -0.07414 C -0.46524 -1.46614 -0.51621 H 1.88438 -2.51008 -0.13607 H 4.05722 -1.38849 0.2675 H -0.63813 -2.34936 0.07488 S -2.50168 -0.33083 -0.05468 O -2.06196 0.92137 -0.83393 O -2.45837 -0.22529 1.39402 H -0.6714 -1.61066 -1.56473 H -0.82001 1.86677 0.86799 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 3.211933 0.604008 0.228873 2 6 0 2.049645 1.344559 0.101064 3 6 0 0.790448 0.713952 -0.092404 4 6 0 0.718103 -0.688781 -0.207528 5 6 0 1.931458 -1.422872 -0.063512 6 6 0 3.146638 -0.799771 0.156012 7 1 0 -0.367322 2.432938 -0.851475 8 1 0 4.168812 1.097609 0.382520 9 1 0 2.102394 2.432348 0.160466 10 6 0 -0.304058 1.673958 -0.074140 11 6 0 -0.465240 -1.466142 -0.516205 12 1 0 1.884379 -2.510083 -0.136066 13 1 0 4.057219 -1.388490 0.267495 14 1 0 -0.638134 -2.349355 0.074882 15 16 0 -2.501679 -0.330826 -0.054676 16 8 0 -2.061956 0.921369 -0.833927 17 8 0 -2.458374 -0.225285 1.394023 18 1 0 -0.671397 -1.610658 -1.564728 19 1 0 -0.820013 1.866771 0.867988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384075 0.000000 3 C 2.445178 1.421503 0.000000 4 C 2.842699 2.450042 1.409307 0.000000 5 C 2.415232 2.774838 2.422551 1.425433 0.000000 6 C 1.407184 2.409266 2.811530 2.458101 1.383152 7 H 4.162115 2.816670 2.207155 3.367186 4.557691 8 H 1.087597 2.151992 3.433087 3.930234 3.399636 9 H 2.139762 1.090686 2.176702 3.434112 3.865502 10 C 3.687655 2.383090 1.455984 2.577817 3.819424 11 C 4.285121 3.821741 2.551307 1.449094 2.439460 12 H 3.404870 3.865464 3.404848 2.163896 1.090646 13 H 2.164728 3.395233 3.901485 3.444552 2.151652 14 H 4.854800 4.568352 3.384181 2.162554 2.735019 15 S 5.796523 4.852393 3.454140 3.243222 4.565670 16 O 5.389264 4.237754 2.954503 3.273177 4.694290 17 O 5.847878 4.945542 3.694114 3.587450 4.777996 18 H 4.816846 4.348821 3.115853 2.150014 3.010609 19 H 4.273128 3.015927 2.201120 3.170707 4.388626 6 7 8 9 10 6 C 0.000000 7 H 4.879893 0.000000 8 H 2.167071 4.886958 0.000000 9 H 3.396625 2.668993 2.470004 0.000000 10 C 4.252012 1.088257 4.532911 2.534010 0.000000 11 C 3.733844 3.914693 5.371682 4.716869 3.175158 12 H 2.145641 5.478633 4.301512 4.956116 4.722212 13 H 1.090035 5.952476 2.491259 4.293204 5.340041 14 H 4.090512 4.878709 5.923085 5.512032 4.039909 15 S 5.671665 3.581726 6.835716 5.373910 2.974740 16 O 5.574204 2.270888 6.350848 4.540230 2.057637 17 O 5.768784 4.059669 6.833212 5.420819 3.225477 18 H 4.265662 4.117264 5.878274 5.197702 3.625671 19 H 4.832357 1.866019 5.071061 3.059563 1.091326 11 12 13 14 15 11 C 0.000000 12 H 2.599044 0.000000 13 H 4.590518 2.478319 0.000000 14 H 1.076727 2.536416 4.796530 0.000000 15 S 2.376770 4.898295 6.651435 2.750281 0.000000 16 O 2.889751 5.275930 6.632713 3.681146 1.539019 17 O 3.026761 5.140134 6.713796 3.092746 1.453184 18 H 1.078326 3.063010 5.076043 1.798639 2.695952 19 H 3.626315 5.242014 5.894464 4.293928 2.916975 16 17 18 19 16 O 0.000000 17 O 2.536873 0.000000 18 H 2.979746 3.723809 0.000000 19 H 2.309269 2.708807 4.246493 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): 2.1805121 0.6203469 0.5355966 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 333.9594310610 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) = 0.519531834477E-01 A.U. after 24 cycles NFock= 23 Conv=0.41D-08 -V/T= 1.0015 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=7.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.77D-04 Max=3.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-06 Max=2.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.06D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.51D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.51D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.56D-09 Max=7.82D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.14775 -1.10768 -1.03176 -1.01241 -0.98675 Alpha occ. eigenvalues -- -0.90292 -0.84145 -0.78480 -0.75880 -0.71708 Alpha occ. eigenvalues -- -0.63500 -0.59688 -0.59045 -0.58094 -0.55341 Alpha occ. eigenvalues -- -0.53324 -0.52271 -0.52197 -0.51378 -0.49992 Alpha occ. eigenvalues -- -0.47043 -0.46038 -0.45376 -0.43251 -0.41914 Alpha occ. eigenvalues -- -0.37169 -0.36649 -0.35136 -0.29216 Alpha virt. eigenvalues -- -0.05810 -0.00423 -0.00272 0.01331 0.03598 Alpha virt. eigenvalues -- 0.07377 0.08618 0.11584 0.14600 0.15457 Alpha virt. eigenvalues -- 0.16444 0.17091 0.17395 0.17466 0.18111 Alpha virt. eigenvalues -- 0.18400 0.19924 0.20275 0.21547 0.22124 Alpha virt. eigenvalues -- 0.22699 0.23513 0.23875 0.24358 0.25278 Alpha virt. eigenvalues -- 0.25465 0.26214 0.28905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213923 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076949 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.276470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.704091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264849 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057320 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844386 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864025 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.776577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.689904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833786 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857404 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828171 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.807333 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.702857 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.683124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843003 Mulliken charges: 1 1 C -0.213923 2 C -0.076949 3 C -0.276470 4 C 0.295909 5 C -0.264849 6 C -0.057320 7 H 0.150584 8 H 0.155614 9 H 0.135975 10 C 0.223423 11 C -0.689904 12 H 0.166214 13 H 0.142596 14 H 0.171829 15 S 1.192667 16 O -0.702857 17 O -0.683124 18 H 0.173587 19 H 0.156997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058309 2 C 0.059026 3 C -0.276470 4 C 0.295909 5 C -0.098635 6 C 0.085275 10 C 0.531005 11 C -0.344488 15 S 1.192667 16 O -0.702857 17 O -0.683124 APT charges: 1 1 C -0.213923 2 C -0.076949 3 C -0.276470 4 C 0.295909 5 C -0.264849 6 C -0.057320 7 H 0.150584 8 H 0.155614 9 H 0.135975 10 C 0.223423 11 C -0.689904 12 H 0.166214 13 H 0.142596 14 H 0.171829 15 S 1.192667 16 O -0.702857 17 O -0.683124 18 H 0.173587 19 H 0.156997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058309 2 C 0.059026 3 C -0.276470 4 C 0.295909 5 C -0.098635 6 C 0.085275 10 C 0.531005 11 C -0.344488 15 S 1.192667 16 O -0.702857 17 O -0.683124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8878 Y= 1.3332 Z= -1.4663 Tot= 2.7370 N-N= 3.339594310610D+02 E-N=-5.968795534719D+02 KE=-3.402014886044D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.926 -3.603 107.556 1.302 3.000 48.866 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 -0.000000335 -0.000000578 -0.000000001 2 6 0.000001065 -0.000001282 -0.000001710 3 6 -0.000001600 0.000003843 0.000002962 4 6 -0.000003742 -0.000012424 0.000001292 5 6 -0.000000441 0.000001821 0.000000573 6 6 -0.000000579 0.000001057 -0.000000425 7 1 0.000001895 -0.000001503 0.000000207 8 1 -0.000000033 -0.000000204 -0.000001271 9 1 -0.000000595 -0.000000134 0.000000707 10 6 -0.056808268 -0.024317516 -0.024553766 11 6 -0.049548016 0.027644654 0.011231915 12 1 -0.000000186 0.000000063 -0.000000952 13 1 -0.000000120 0.000000017 0.000001402 14 1 -0.000005156 -0.000000099 0.000000340 15 16 0.049569359 -0.027625741 -0.011239532 16 8 0.056799253 0.024310202 0.024560200 17 8 0.000001153 0.000001193 -0.000002120 18 1 -0.000004534 -0.000002409 -0.000000112 19 1 0.000000879 -0.000000957 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.056808268 RMS 0.016508250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3517 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 3.273873 0.603558 0.224582 2 6 0 2.114329 1.345010 0.095422 3 6 0 0.853485 0.714600 -0.094597 4 6 0 0.777189 -0.689360 -0.211885 5 6 0 1.992192 -1.423017 -0.067792 6 6 0 3.206347 -0.801121 0.152086 7 1 0 -0.303111 2.436981 -0.847221 8 1 0 4.231760 1.095199 0.378003 9 1 0 2.168373 2.432969 0.153120 10 6 0 -0.224113 1.683300 -0.065863 11 6 0 -0.399683 -1.467826 -0.523664 12 1 0 1.943492 -2.510273 -0.141523 13 1 0 4.117013 -1.389962 0.264046 14 1 0 -0.579527 -2.348717 0.067152 15 16 0 -2.453576 -0.328903 -0.059216 16 8 0 -2.035713 0.909293 -0.848955 17 8 0 -2.400414 -0.223423 1.388574 18 1 0 -0.612838 -1.607536 -1.570408 19 1 0 -0.766974 1.855178 0.865968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382381 0.000000 3 C 2.443867 1.422410 0.000000 4 C 2.845272 2.453781 1.410915 0.000000 5 C 2.415615 2.775524 2.422144 1.426621 0.000000 6 C 1.408169 2.408650 2.809666 2.458816 1.381765 7 H 4.159930 2.815137 2.206979 3.368192 4.558017 8 H 1.087564 2.150761 3.432339 3.932770 3.399384 9 H 2.138687 1.090828 2.177863 3.437668 3.866326 10 C 3.672344 2.368283 1.449283 2.579427 3.815916 11 C 4.283167 3.823032 2.552942 1.445076 2.435342 12 H 3.405861 3.866333 3.404426 2.163547 1.090840 13 H 2.164847 3.394002 3.899797 3.445544 2.150831 14 H 4.856892 4.571791 3.385793 2.161481 2.736579 15 S 5.809793 4.867407 3.467968 3.254394 4.578429 16 O 5.425649 4.278381 2.992395 3.297570 4.719524 17 O 5.851179 4.951275 3.696963 3.588275 4.780691 18 H 4.818448 4.350856 3.117761 2.149605 3.012985 19 H 4.278595 3.025875 2.202156 3.165577 4.385370 6 7 8 9 10 6 C 0.000000 7 H 4.878547 0.000000 8 H 2.167612 4.885347 0.000000 9 H 3.396576 2.666259 2.469365 0.000000 10 C 4.241215 1.088484 4.516379 2.516734 0.000000 11 C 3.728886 3.919380 5.369578 4.719021 3.189044 12 H 2.145276 5.479102 4.301803 4.957119 4.721259 13 H 1.090220 5.951294 2.490417 4.292354 5.329085 14 H 4.090856 4.880101 5.925003 5.515692 4.049835 15 S 5.683517 3.591040 6.849303 5.388454 3.003250 16 O 5.604177 2.309923 6.389148 4.582585 2.119956 17 O 5.770477 4.058966 6.837086 5.427391 3.238404 18 H 4.266551 4.120322 5.879728 5.199170 3.639280 19 H 4.832477 1.867802 5.079667 3.075428 1.092039 11 12 13 14 15 11 C 0.000000 12 H 2.592912 0.000000 13 H 4.585531 2.478664 0.000000 14 H 1.075814 2.536783 4.797443 0.000000 15 S 2.394021 4.909109 6.663556 2.758202 0.000000 16 O 2.903981 5.294144 6.661935 3.684340 1.526901 17 O 3.034488 5.142022 6.715819 3.094941 1.452600 18 H 1.077323 3.064550 5.077799 1.797793 2.703132 19 H 3.620544 5.236298 5.894622 4.283220 2.910464 16 17 18 19 16 O 0.000000 17 O 2.534282 0.000000 18 H 2.979849 3.723811 0.000000 19 H 2.333529 2.694777 4.236753 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): 2.1776601 0.6167150 0.5330132 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 333.6117540656 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.107664 -0.000446 -0.008839 Rot= 1.000000 -0.000090 0.000002 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) = 0.613057159353E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0018 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=3.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.69D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.16D-06 Max=8.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.10D-06 Max=3.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.76D-07 Max=7.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.72D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.38D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.22D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.09D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000626218 0.000035311 0.000061549 2 6 0.001132273 0.000100712 -0.000207475 3 6 0.000617503 0.000388676 0.000349963 4 6 0.000118433 -0.000283498 0.000062029 5 6 0.000586288 0.000009669 0.000076963 6 6 0.000335140 -0.000221785 0.000092021 7 1 0.000222280 0.000133236 0.000169435 8 1 0.000064610 -0.000025052 0.000005520 9 1 0.000103749 0.000010724 -0.000031894 10 6 -0.053753023 -0.023250670 -0.022663240 11 6 -0.048184730 0.027462955 0.010854458 12 1 0.000019828 -0.000000416 -0.000009069 13 1 0.000033729 -0.000014619 0.000014030 14 1 0.000005558 0.000028278 -0.000040790 15 16 0.046497373 -0.026820495 -0.011033137 16 8 0.051311090 0.022188507 0.022650075 17 8 0.000200620 0.000372016 -0.000212290 18 1 -0.000007625 0.000044770 0.000018048 19 1 0.000070686 -0.000158319 -0.000156195 ------------------------------------------------------------------- Cartesian Forces: Max 0.053753023 RMS 0.015549618 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 = 0.000002388 at pt -1 Maximum DWI gradient std dev = 0.002471253 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.271406 0.603610 0.224371 2 6 0 2.110298 1.344704 0.095873 3 6 0 0.850256 0.714204 -0.095882 4 6 0 0.775924 -0.689095 -0.212033 5 6 0 1.990062 -1.423081 -0.068057 6 6 0 3.204969 -0.800510 0.151706 7 1 0 -0.307354 2.434871 -0.851920 8 1 0 4.228791 1.096266 0.377920 9 1 0 2.163703 2.432522 0.154397 10 6 0 -0.249244 1.672489 -0.078260 11 6 0 -0.415883 -1.460294 -0.519490 12 1 0 1.942375 -2.510257 -0.141117 13 1 0 4.115511 -1.389364 0.263449 14 1 0 -0.580982 -2.348400 0.068521 15 16 0 -2.444682 -0.332565 -0.060305 16 8 0 -2.010060 0.919739 -0.839378 17 8 0 -2.400972 -0.224441 1.388913 18 1 0 -0.614036 -1.608910 -1.569675 19 1 0 -0.765483 1.860753 0.864528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383440 0.000000 3 C 2.444741 1.421973 0.000000 4 C 2.844110 2.451876 1.410058 0.000000 5 C 2.415540 2.775241 2.422378 1.426042 0.000000 6 C 1.407568 2.409018 2.810753 2.458654 1.382711 7 H 4.161663 2.816348 2.207340 3.367804 4.558108 8 H 1.087600 2.151577 3.432923 3.931647 3.399693 9 H 2.139351 1.090699 2.177246 3.435796 3.865917 10 C 3.691757 2.388557 1.458603 2.577973 3.820622 11 C 4.290586 3.824693 2.551665 1.452475 2.448213 12 H 3.405300 3.865888 3.404690 2.163855 1.090671 13 H 2.164714 3.394715 3.900770 3.445186 2.151411 14 H 4.855877 4.569765 3.384525 2.161758 2.735897 15 S 5.799235 4.856486 3.457398 3.243830 4.566863 16 O 5.396794 4.246486 2.962506 3.277745 4.699437 17 O 5.849590 4.948305 3.695423 3.587701 4.779192 18 H 4.817728 4.349699 3.116581 2.149707 3.011762 19 H 4.276293 3.021135 2.201721 3.168066 4.387061 6 7 8 9 10 6 C 0.000000 7 H 4.879689 0.000000 8 H 2.167290 4.886817 0.000000 9 H 3.396578 2.668108 2.469844 0.000000 10 C 4.254433 1.087728 4.537944 2.540491 0.000000 11 C 3.741175 3.910831 5.377206 4.718306 3.168088 12 H 2.145489 5.479125 4.301640 4.956549 4.722553 13 H 1.090102 5.952357 2.490842 4.292815 5.342546 14 H 4.091003 4.878704 5.924134 5.513428 4.037219 15 S 5.672960 3.585181 6.838774 5.378570 2.973299 16 O 5.580146 2.279252 6.358949 4.549330 2.060681 17 O 5.769672 4.059126 6.835213 5.423997 3.221936 18 H 4.266317 4.118421 5.879122 5.198215 3.622841 19 H 4.832694 1.867000 5.075825 3.067791 1.091235 11 12 13 14 15 11 C 0.000000 12 H 2.609017 0.000000 13 H 4.599082 2.478426 0.000000 14 H 1.077843 2.537218 4.797374 0.000000 15 S 2.366146 4.898483 6.652651 2.748375 0.000000 16 O 2.882409 5.279600 6.638585 3.680662 1.537567 17 O 3.018263 5.141071 6.714780 3.093057 1.453903 18 H 1.078999 3.064056 5.077121 1.797671 2.694164 19 H 3.614841 5.239231 5.894799 4.287730 2.913016 16 17 18 19 16 O 0.000000 17 O 2.535200 0.000000 18 H 2.979309 3.723323 0.000000 19 H 2.310363 2.701451 4.241090 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): 2.1832664 0.6195439 0.5351426 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 333.9044830050 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000163 0.000037 -0.000032 Rot= 1.000000 0.000046 -0.000001 -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) = 0.512150389226E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0015 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 Calling FoFJK, ICntrl= 2127 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 0.000352074 -0.000498512 -0.000040668 2 6 -0.001251897 0.000104730 -0.000062228 3 6 -0.001333811 0.000200073 -0.000374206 4 6 -0.001163611 0.000629257 0.000209579 5 6 -0.001562541 -0.000224322 -0.000410603 6 6 0.000277148 0.000339105 0.000029111 7 1 -0.000376246 -0.000037626 -0.000148620 8 1 0.000023362 -0.000010410 0.000009119 9 1 -0.000106713 -0.000021672 -0.000012873 10 6 -0.054423225 -0.024990931 -0.023986388 11 6 -0.046615451 0.027292071 0.011495822 12 1 0.000002415 0.000010654 0.000024076 13 1 -0.000026393 -0.000019077 0.000012932 14 1 -0.000381292 0.000449659 -0.000050068 15 16 0.049564698 -0.028589607 -0.010420364 16 8 0.057438646 0.025233435 0.023919997 17 8 0.000022103 -0.000027659 -0.000261074 18 1 -0.000225661 0.000182402 0.000173266 19 1 -0.000213607 -0.000021571 -0.000106811 ------------------------------------------------------------------- Cartesian Forces: Max 0.057438646 RMS 0.016282498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008031 Magnitude of corrector gradient = 0.1229719339 Magnitude of analytic gradient = 0.1229301623 Magnitude of difference = 0.0001014244 Angle between gradients (degrees)= 0.0431 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000246 at pt 1 Maximum DWI gradient std dev = 0.000366469 at pt 1 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 = 0.09176 NET REACTION COORDINATE UP TO THIS POINT = 0.09176 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 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 3.271466 0.603208 0.224306 2 6 0 2.108949 1.344688 0.095882 3 6 0 0.849067 0.714279 -0.096287 4 6 0 0.775005 -0.688476 -0.211842 5 6 0 1.988591 -1.423189 -0.068429 6 6 0 3.205006 -0.800207 0.151684 7 1 0 -0.311855 2.433681 -0.853843 8 1 0 4.228715 1.096252 0.377976 9 1 0 2.162266 2.432290 0.154386 10 6 0 -0.275518 1.659990 -0.090118 11 6 0 -0.437727 -1.447138 -0.513752 12 1 0 1.942173 -2.510169 -0.140881 13 1 0 4.115070 -1.389585 0.263533 14 1 0 -0.584900 -2.344839 0.068852 15 16 0 -2.435376 -0.337970 -0.062120 16 8 0 -1.987981 0.929544 -0.830506 17 8 0 -2.400991 -0.224524 1.388811 18 1 0 -0.616152 -1.607253 -1.568434 19 1 0 -0.767663 1.860851 0.863706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384822 0.000000 3 C 2.446045 1.421846 0.000000 4 C 2.844467 2.451093 1.409454 0.000000 5 C 2.416143 2.775361 2.422408 1.425889 0.000000 6 C 1.406863 2.409363 2.811691 2.459581 1.384277 7 H 4.165721 2.819251 2.208613 3.367685 4.558988 8 H 1.087673 2.152838 3.434072 3.932080 3.400738 9 H 2.140270 1.090478 2.176899 3.434792 3.865815 10 C 3.714397 2.412404 1.469387 2.575599 3.825265 11 C 4.301948 3.827727 2.549870 1.461997 2.466962 12 H 3.404923 3.865721 3.404988 2.164690 1.090381 13 H 2.164354 3.395420 3.901601 3.445805 2.152497 14 H 4.856614 4.568387 3.382564 2.161404 2.736994 15 S 5.791020 4.848422 3.449053 3.232928 4.555132 16 O 5.374096 4.220826 2.938411 3.261108 4.682866 17 O 5.849614 4.947085 3.694556 3.586683 4.777947 18 H 4.818052 4.348571 3.115059 2.149374 3.011408 19 H 4.278442 3.021733 2.202278 3.167917 4.387565 6 7 8 9 10 6 C 0.000000 7 H 4.882359 0.000000 8 H 2.166967 4.891102 0.000000 9 H 3.396520 2.671667 2.470871 0.000000 10 C 4.269085 1.087747 4.563445 2.568856 0.000000 11 C 3.759099 3.897725 5.388849 4.717661 3.140067 12 H 2.145766 5.480020 4.301600 4.956160 4.723448 13 H 1.089997 5.955129 2.491063 4.293260 5.357447 14 H 4.093426 4.874441 5.925163 5.511370 4.019907 15 S 5.663328 3.580254 6.830871 5.372107 2.942383 16 O 5.560922 2.252192 6.335261 4.522478 2.003561 17 O 5.769671 4.057097 6.835148 5.422710 3.202540 18 H 4.267479 4.114898 5.879642 5.196693 3.602267 19 H 4.834284 1.867048 5.077828 3.068251 1.091939 11 12 13 14 15 11 C 0.000000 12 H 2.633058 0.000000 13 H 4.619031 2.478052 0.000000 14 H 1.080257 2.541145 4.800013 0.000000 15 S 2.329126 4.887494 6.642311 2.732937 0.000000 16 O 2.855213 5.268142 6.619858 3.674108 1.548280 17 O 2.994819 5.140740 6.714364 3.088077 1.455766 18 H 1.081585 3.065647 5.078183 1.796028 2.681350 19 H 3.598477 5.240059 5.896323 4.284043 2.910882 16 17 18 19 16 O 0.000000 17 O 2.535315 0.000000 18 H 2.976876 3.720604 0.000000 19 H 2.286233 2.700423 4.238632 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): 2.1916438 0.6217877 0.5369746 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 334.1744919649 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000154 0.000039 -0.000008 Rot= 1.000000 0.000015 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400171502832E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0012 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.30D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=1.00D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.37D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.25D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.45D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.81D-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 -0.000326562 -0.000835310 -0.000194635 2 6 -0.003793025 -0.000121225 -0.000046831 3 6 -0.004069336 0.000666773 -0.001301566 4 6 -0.003112135 0.001244565 0.000571115 5 6 -0.003943833 -0.000113353 -0.000918524 6 6 -0.000360288 0.000598334 -0.000170784 7 1 -0.000838068 -0.000353384 -0.000184222 8 1 -0.000065627 0.000011361 0.000014551 9 1 -0.000341015 -0.000037862 0.000001834 10 6 -0.054000572 -0.026542882 -0.024536622 11 6 -0.042835943 0.026568960 0.011807471 12 1 -0.000088336 0.000014843 0.000043180 13 1 -0.000128062 -0.000053973 0.000001760 14 1 -0.000952195 0.000960654 0.000057865 15 16 0.052450806 -0.030261257 -0.009193122 16 8 0.063322665 0.028183774 0.024680297 17 8 -0.000160164 -0.000466085 -0.000656371 18 1 -0.000591424 0.000497956 0.000561899 19 1 -0.000166886 0.000038111 -0.000537296 ------------------------------------------------------------------- Cartesian Forces: Max 0.063322665 RMS 0.016824484 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 = 0.000009619 at pt 65 Maximum DWI gradient std dev = 0.006361536 at pt 31 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 = 0.35141 NET REACTION COORDINATE UP TO THIS POINT = 0.44318 # 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 3.271057 0.602791 0.224179 2 6 0 2.106662 1.344564 0.095826 3 6 0 0.846637 0.714607 -0.097107 4 6 0 0.773228 -0.687753 -0.211465 5 6 0 1.986314 -1.423179 -0.068920 6 6 0 3.204612 -0.799903 0.151545 7 1 0 -0.317079 2.431769 -0.855301 8 1 0 4.228039 1.096392 0.378073 9 1 0 2.159837 2.431991 0.154401 10 6 0 -0.301146 1.647100 -0.101944 11 6 0 -0.457312 -1.434720 -0.508091 12 1 0 1.941376 -2.510014 -0.140631 13 1 0 4.114066 -1.389967 0.263464 14 1 0 -0.591456 -2.339304 0.070035 15 16 0 -2.425796 -0.343420 -0.063661 16 8 0 -1.964514 0.939960 -0.821575 17 8 0 -2.401090 -0.224774 1.388505 18 1 0 -0.620594 -1.603853 -1.565647 19 1 0 -0.769002 1.861588 0.861272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386549 0.000000 3 C 2.448171 1.421877 0.000000 4 C 2.845074 2.450059 1.408929 0.000000 5 C 2.416822 2.775253 2.422764 1.425744 0.000000 6 C 1.406144 2.409842 2.813470 2.460890 1.386120 7 H 4.169551 2.821556 2.208560 3.366707 4.559017 8 H 1.087722 2.154412 3.435904 3.932741 3.401966 9 H 2.141414 1.090301 2.176502 3.433562 3.865530 10 C 3.735984 2.434786 1.478842 2.572511 3.828861 11 C 4.311427 3.829242 2.547311 1.469753 2.482803 12 H 3.404511 3.865360 3.405661 2.165692 1.090125 13 H 2.164091 3.396385 3.903247 3.446717 2.153813 14 H 4.857848 4.566332 3.379707 2.160838 2.739249 15 S 5.782068 4.839205 3.439383 3.220895 4.542314 16 O 5.349625 4.192828 2.911736 3.242979 4.664756 17 O 5.849254 4.945066 3.692859 3.584766 4.775936 18 H 4.818476 4.346445 3.112014 2.148438 3.011446 19 H 4.279315 3.020375 2.200987 3.166762 4.387108 6 7 8 9 10 6 C 0.000000 7 H 4.884644 0.000000 8 H 2.166715 4.895155 0.000000 9 H 3.396573 2.674811 2.472107 0.000000 10 C 4.282805 1.087890 4.587724 2.595805 0.000000 11 C 3.774625 3.884579 5.398549 4.715911 3.112387 12 H 2.146069 5.480200 4.301633 4.955622 4.723558 13 H 1.089866 5.957545 2.491607 4.293981 5.371349 14 H 4.097136 4.867716 5.926755 5.508356 4.000659 15 S 5.652980 3.574221 6.822148 5.364559 2.911661 16 O 5.540212 2.222762 6.309623 4.493212 1.945432 17 O 5.769292 4.054009 6.834604 5.420652 3.183569 18 H 4.269342 4.108887 5.880358 5.193978 3.579549 19 H 4.834961 1.864393 5.078329 3.066451 1.092099 11 12 13 14 15 11 C 0.000000 12 H 2.654240 0.000000 13 H 4.636248 2.477576 0.000000 14 H 1.081895 2.547304 4.804226 0.000000 15 S 2.294206 4.875679 6.631143 2.714080 0.000000 16 O 2.830024 5.255662 6.599621 3.665219 1.560218 17 O 2.973099 5.139804 6.713467 3.079671 1.457214 18 H 1.083371 3.068467 5.080197 1.793653 2.665221 19 H 3.583009 5.240312 5.896976 4.278443 2.909043 16 17 18 19 16 O 0.000000 17 O 2.536071 0.000000 18 H 2.971657 3.714705 0.000000 19 H 2.260669 2.700851 4.233349 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): 2.2000061 0.6243008 0.5389836 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 334.4899043945 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000235 0.000079 0.000005 Rot= 1.000000 0.000024 -0.000005 0.000005 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) = 0.285410519746E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0008 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.25D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.33D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.88D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.68D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.05D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.79D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=7.12D-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 -0.001407449 -0.000931898 -0.000352249 2 6 -0.005801166 -0.000441176 -0.000102377 3 6 -0.006006933 0.000763102 -0.002095410 4 6 -0.004277062 0.001752172 0.000950987 5 6 -0.005604464 0.000172448 -0.001168073 6 6 -0.001320642 0.000690466 -0.000420284 7 1 -0.001054036 -0.000428544 -0.000312833 8 1 -0.000177985 0.000038833 0.000014481 9 1 -0.000520155 -0.000066847 0.000012873 10 6 -0.053900302 -0.027434604 -0.025121679 11 6 -0.039915334 0.025655782 0.011992443 12 1 -0.000199700 0.000037778 0.000043622 13 1 -0.000232158 -0.000081117 -0.000023774 14 1 -0.001300048 0.001052522 0.000298610 15 16 0.055021694 -0.030837767 -0.008241081 16 8 0.068165674 0.030114287 0.025454721 17 8 -0.000382393 -0.000916527 -0.000976511 18 1 -0.000884033 0.000676690 0.000537489 19 1 -0.000203508 0.000184399 -0.000490954 ------------------------------------------------------------------- Cartesian Forces: Max 0.068165674 RMS 0.017308221 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 = 0.000003597 at pt 28 Maximum DWI gradient std dev = 0.001092428 at pt 47 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 = 0.35152 NET REACTION COORDINATE UP TO THIS POINT = 0.79470 # 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 3.270119 0.602365 0.223981 2 6 0 2.103584 1.344294 0.095756 3 6 0 0.843448 0.714988 -0.098242 4 6 0 0.771009 -0.686877 -0.210948 5 6 0 1.983420 -1.423030 -0.069489 6 6 0 3.203755 -0.799582 0.151289 7 1 0 -0.323033 2.429385 -0.857183 8 1 0 4.226726 1.096684 0.378148 9 1 0 2.156558 2.431559 0.154500 10 6 0 -0.326230 1.634218 -0.113727 11 6 0 -0.475306 -1.423044 -0.502504 12 1 0 1.939958 -2.509741 -0.140411 13 1 0 4.112505 -1.390464 0.263242 14 1 0 -0.599212 -2.333306 0.072150 15 16 0 -2.415981 -0.348806 -0.065027 16 8 0 -1.940011 0.950700 -0.812567 17 8 0 -2.401265 -0.225172 1.388108 18 1 0 -0.626086 -1.599754 -1.562636 19 1 0 -0.769910 1.863044 0.858631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388419 0.000000 3 C 2.450560 1.421831 0.000000 4 C 2.845498 2.448567 1.408253 0.000000 5 C 2.417425 2.774856 2.423115 1.425438 0.000000 6 C 1.405397 2.410325 2.815536 2.462148 1.388038 7 H 4.173447 2.823824 2.208127 3.365358 4.558650 8 H 1.087757 2.156105 3.437907 3.933206 3.403199 9 H 2.142615 1.090139 2.175949 3.431901 3.864972 10 C 3.756660 2.455999 1.487739 2.569215 3.831867 11 C 4.319522 3.829719 2.544351 1.476566 2.496565 12 H 3.404014 3.864729 3.406316 2.166622 1.089889 13 H 2.163914 3.397458 3.905168 3.447534 2.155174 14 H 4.859315 4.564034 3.376744 2.160643 2.742016 15 S 5.772346 4.828964 3.428795 3.208190 4.528654 16 O 5.323648 4.163006 2.883307 3.223853 4.645435 17 O 5.848471 4.942374 3.690705 3.582384 4.773355 18 H 4.818894 4.343821 3.108378 2.147622 3.011684 19 H 4.279478 3.017954 2.199218 3.165521 4.386401 6 7 8 9 10 6 C 0.000000 7 H 4.886868 0.000000 8 H 2.166508 4.899228 0.000000 9 H 3.396602 2.678037 2.473358 0.000000 10 C 4.295860 1.088590 4.610888 2.621438 0.000000 11 C 3.788357 3.871717 5.406818 4.713420 3.085486 12 H 2.146373 5.479950 4.301687 4.954829 4.723210 13 H 1.089726 5.959916 2.492420 4.294812 5.384531 14 H 4.101358 4.860367 5.928587 5.504997 3.981246 15 S 5.641934 3.567392 6.812591 5.356000 2.881287 16 O 5.518227 2.191601 6.282336 4.462067 1.886760 17 O 5.768529 4.050562 6.833563 5.417911 3.165219 18 H 4.271475 4.101642 5.881089 5.190679 3.556378 19 H 4.835279 1.861306 5.077848 3.063205 1.093020 11 12 13 14 15 11 C 0.000000 12 H 2.673111 0.000000 13 H 4.651392 2.477030 0.000000 14 H 1.083585 2.554153 4.808924 0.000000 15 S 2.260883 4.863078 6.619210 2.694013 0.000000 16 O 2.806450 5.242194 6.578097 3.655840 1.572921 17 O 2.952732 5.138272 6.712111 3.069751 1.458459 18 H 1.085284 3.071707 5.082507 1.792023 2.647910 19 H 3.569012 5.240488 5.897269 4.272826 2.907743 16 17 18 19 16 O 0.000000 17 O 2.537401 0.000000 18 H 2.965437 3.707779 0.000000 19 H 2.234817 2.702279 4.227788 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): 2.2081307 0.6270318 0.5411330 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 334.8355307120 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000290 0.000095 0.000010 Rot= 1.000000 0.000030 -0.000007 0.000007 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) = 0.168440226504E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0005 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.41D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=3.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.45D-06 Max=6.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.43D-08 Max=9.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.42D-08 Max=3.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.09D-09 Max=6.86D-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 -0.002646027 -0.000864482 -0.000491749 2 6 -0.007345227 -0.000705402 -0.000205461 3 6 -0.007734621 0.000969133 -0.002760631 4 6 -0.005317131 0.001902141 0.001244697 5 6 -0.006736594 0.000463847 -0.001252080 6 6 -0.002374563 0.000660351 -0.000682826 7 1 -0.001047482 -0.000443809 -0.000314373 8 1 -0.000298239 0.000066435 0.000012282 9 1 -0.000654282 -0.000086294 0.000022679 10 6 -0.053644079 -0.027739203 -0.025296808 11 6 -0.037361564 0.024436865 0.011957624 12 1 -0.000313206 0.000058844 0.000033961 13 1 -0.000329952 -0.000096618 -0.000057519 14 1 -0.001473556 0.001132276 0.000435573 15 16 0.057271842 -0.030649376 -0.007368796 16 8 0.071763029 0.031133529 0.026031403 17 8 -0.000624639 -0.001357556 -0.001342810 18 1 -0.001081329 0.000801439 0.000601340 19 1 -0.000052379 0.000317881 -0.000566507 ------------------------------------------------------------------- Cartesian Forces: Max 0.071763029 RMS 0.017633778 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 = 0.000004450 at pt 19 Maximum DWI gradient std dev = 0.000955566 at pt 71 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 = 0.35156 NET REACTION COORDINATE UP TO THIS POINT = 1.14625 # 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 3.268607 0.601988 0.223725 2 6 0 2.099881 1.343921 0.095629 3 6 0 0.839541 0.715452 -0.099650 4 6 0 0.768356 -0.685973 -0.210315 5 6 0 1.980097 -1.422760 -0.070070 6 6 0 3.202424 -0.799283 0.150917 7 1 0 -0.328555 2.427087 -0.858896 8 1 0 4.224766 1.097119 0.378209 9 1 0 2.152654 2.431042 0.154640 10 6 0 -0.350847 1.621440 -0.125401 11 6 0 -0.492024 -1.412074 -0.497008 12 1 0 1.937953 -2.509365 -0.140254 13 1 0 4.110451 -1.391012 0.262827 14 1 0 -0.607540 -2.327090 0.074851 15 16 0 -2.405886 -0.354061 -0.066235 16 8 0 -1.914698 0.961558 -0.803490 17 8 0 -2.401525 -0.225716 1.387585 18 1 0 -0.632415 -1.595175 -1.559333 19 1 0 -0.769878 1.865223 0.855666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390249 0.000000 3 C 2.453121 1.421817 0.000000 4 C 2.845784 2.446841 1.407589 0.000000 5 C 2.417887 2.774226 2.423571 1.425075 0.000000 6 C 1.404721 2.410805 2.817875 2.463333 1.389835 7 H 4.176437 2.825185 2.206943 3.363780 4.557790 8 H 1.087778 2.157753 3.440024 3.933516 3.404304 9 H 2.143726 1.089999 2.175357 3.430052 3.864203 10 C 3.776455 2.476275 1.496162 2.565927 3.834516 11 C 4.326458 3.829452 2.541127 1.482556 2.508739 12 H 3.403474 3.863893 3.406993 2.167400 1.089684 13 H 2.163857 3.398559 3.907356 3.448266 2.156440 14 H 4.860676 4.561456 3.373656 2.160480 2.744937 15 S 5.761768 4.817809 3.417276 3.194799 4.514308 16 O 5.296329 4.131762 2.853382 3.203903 4.625181 17 O 5.847226 4.939187 3.688113 3.579563 4.770355 18 H 4.819210 4.340809 3.104243 2.146778 3.012117 19 H 4.278373 3.014122 2.196550 3.164030 4.385224 6 7 8 9 10 6 C 0.000000 7 H 4.888455 0.000000 8 H 2.166376 4.902241 0.000000 9 H 3.396620 2.680236 2.474466 0.000000 10 C 4.308362 1.089761 4.633008 2.646014 0.000000 11 C 3.800560 3.859643 5.413886 4.710468 3.059450 12 H 2.146636 5.479239 4.301749 4.953855 4.722539 13 H 1.089578 5.961620 2.493427 4.295669 5.397107 14 H 4.105581 4.853031 5.930296 5.501350 3.961929 15 S 5.630143 3.560674 6.802132 5.346576 2.851191 16 O 5.495123 2.160253 6.253623 4.429531 1.827807 17 O 5.767371 4.047376 6.832017 5.414708 3.147443 18 H 4.273685 4.094085 5.881728 5.186977 3.532995 19 H 4.834816 1.857466 5.075866 3.058232 1.094308 11 12 13 14 15 11 C 0.000000 12 H 2.690001 0.000000 13 H 4.664822 2.476476 0.000000 14 H 1.085181 2.561060 4.813628 0.000000 15 S 2.228862 4.849717 6.606527 2.673349 0.000000 16 O 2.784253 5.227820 6.555458 3.646278 1.586085 17 O 2.933484 5.136186 6.710352 3.058991 1.459481 18 H 1.087093 3.075113 5.084951 1.790775 2.629621 19 H 3.556348 5.240346 5.896790 4.267495 2.907171 16 17 18 19 16 O 0.000000 17 O 2.539179 0.000000 18 H 2.958450 3.699932 0.000000 19 H 2.209077 2.705039 4.222022 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): 2.2159897 0.6299683 0.5434082 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 335.2099907301 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000316 0.000113 0.000015 Rot= 1.000000 0.000033 -0.000008 0.000010 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) = 0.505451089492E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-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=1.30D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.09D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.72D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.18D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=6.15D-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 -0.003913098 -0.000740759 -0.000614031 2 6 -0.008629291 -0.000894434 -0.000352069 3 6 -0.009210945 0.001114664 -0.003317711 4 6 -0.006223315 0.001930168 0.001473641 5 6 -0.007590476 0.000698965 -0.001248239 6 6 -0.003398467 0.000612971 -0.000930610 7 1 -0.000931697 -0.000406329 -0.000272168 8 1 -0.000415899 0.000091230 0.000009358 9 1 -0.000759431 -0.000099808 0.000027607 10 6 -0.052607546 -0.027378908 -0.025001217 11 6 -0.034996377 0.023020344 0.011803839 12 1 -0.000416395 0.000075998 0.000022124 13 1 -0.000415580 -0.000101201 -0.000093822 14 1 -0.001537314 0.001142333 0.000524816 15 16 0.059132440 -0.029857293 -0.006555896 16 8 0.073867367 0.031262825 0.026222968 17 8 -0.000874248 -0.001777129 -0.001717628 18 1 -0.001205347 0.000861033 0.000636349 19 1 0.000125619 0.000445329 -0.000617312 ------------------------------------------------------------------- Cartesian Forces: Max 0.073867367 RMS 0.017726365 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 = 0.000005490 at pt 19 Maximum DWI gradient std dev = 0.000931277 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 = 0.35158 NET REACTION COORDINATE UP TO THIS POINT = 1.49783 # 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 3.266496 0.601674 0.223413 2 6 0 2.095603 1.343474 0.095425 3 6 0 0.834976 0.715975 -0.101303 4 6 0 0.765281 -0.685071 -0.209585 5 6 0 1.976397 -1.422393 -0.070641 6 6 0 3.200616 -0.799005 0.150430 7 1 0 -0.333287 2.425068 -0.860307 8 1 0 4.222152 1.097687 0.378253 9 1 0 2.148200 2.430464 0.154793 10 6 0 -0.374918 1.608902 -0.136895 11 6 0 -0.507785 -1.401721 -0.491566 12 1 0 1.935392 -2.508904 -0.140161 13 1 0 4.107938 -1.391563 0.262207 14 1 0 -0.616068 -2.320896 0.077945 15 16 0 -2.395425 -0.359175 -0.067315 16 8 0 -1.888749 0.972387 -0.794363 17 8 0 -2.401873 -0.226406 1.386927 18 1 0 -0.639304 -1.590377 -1.555836 19 1 0 -0.768841 1.868090 0.852453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391991 0.000000 3 C 2.455767 1.421843 0.000000 4 C 2.845923 2.444950 1.406951 0.000000 5 C 2.418195 2.773411 2.424128 1.424693 0.000000 6 C 1.404125 2.411285 2.820423 2.464437 1.391474 7 H 4.178236 2.825381 2.204978 3.362032 4.556443 8 H 1.087789 2.159309 3.442186 3.933668 3.405250 9 H 2.144707 1.089880 2.174768 3.428089 3.863268 10 C 3.795289 2.495575 1.504137 2.562742 3.836902 11 C 4.332434 3.828614 2.537705 1.487884 2.519676 12 H 3.402898 3.862898 3.407677 2.168028 1.089505 13 H 2.163914 3.399667 3.909748 3.448924 2.157593 14 H 4.861777 4.558626 3.370496 2.160260 2.747774 15 S 5.750226 4.805708 3.404790 3.180646 4.499252 16 O 5.267812 4.099327 2.822190 3.183238 4.604139 17 O 5.845501 4.935564 3.685119 3.576323 4.766983 18 H 4.819345 4.337494 3.099746 2.145886 3.012626 19 H 4.275914 3.008879 2.193000 3.162291 4.383573 6 7 8 9 10 6 C 0.000000 7 H 4.889244 0.000000 8 H 2.166305 4.903876 0.000000 9 H 3.396626 2.681088 2.475381 0.000000 10 C 4.320303 1.091415 4.654006 2.669488 0.000000 11 C 3.811518 3.848472 5.419957 4.707194 3.034353 12 H 2.146856 5.478101 4.301805 4.952740 4.721638 13 H 1.089427 5.962482 2.494569 4.296510 5.409073 14 H 4.109561 4.846077 5.931718 5.497500 3.943048 15 S 5.617521 3.554330 6.790678 5.336286 2.821457 16 O 5.471024 2.129341 6.223652 4.395889 1.768926 17 O 5.765820 4.044679 6.829960 5.411125 3.130325 18 H 4.275816 4.086711 5.882189 5.183010 3.509798 19 H 4.833510 1.852965 5.072317 3.051577 1.095975 11 12 13 14 15 11 C 0.000000 12 H 2.705264 0.000000 13 H 4.676877 2.475946 0.000000 14 H 1.086715 2.567658 4.818075 0.000000 15 S 2.197744 4.835557 6.593037 2.652463 0.000000 16 O 2.763175 5.212621 6.531833 3.636805 1.599493 17 O 2.915076 5.133581 6.708220 3.047855 1.460304 18 H 1.088833 3.078455 5.087348 1.789815 2.610654 19 H 3.544884 5.239870 5.895481 4.262723 2.907311 16 17 18 19 16 O 0.000000 17 O 2.541344 0.000000 18 H 2.951052 3.691466 0.000000 19 H 2.183685 2.709127 4.216352 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): 2.2235654 0.6331114 0.5458082 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 335.6119300265 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000328 0.000127 0.000020 Rot= 1.000000 0.000034 -0.000009 0.000013 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) = -0.663952770338E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=1.29D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=5.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.33D-04 Max=7.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.60D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.79D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.94D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.87D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.24D-08 Max=7.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.99D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.30D-09 Max=5.28D-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 -0.005156483 -0.000586845 -0.000721359 2 6 -0.009703935 -0.001015393 -0.000530694 3 6 -0.010411500 0.001189099 -0.003765463 4 6 -0.007034955 0.001882790 0.001644959 5 6 -0.008261790 0.000873112 -0.001193642 6 6 -0.004367998 0.000567908 -0.001157881 7 1 -0.000758787 -0.000339459 -0.000210872 8 1 -0.000527837 0.000112887 0.000006205 9 1 -0.000842766 -0.000107673 0.000027271 10 6 -0.050320102 -0.026206532 -0.024063929 11 6 -0.032684781 0.021427411 0.011545587 12 1 -0.000507867 0.000088469 0.000011039 13 1 -0.000489322 -0.000096526 -0.000130021 14 1 -0.001527676 0.001102287 0.000575094 15 16 0.060536670 -0.028587242 -0.005793929 16 8 0.074138319 0.030438112 0.025844639 17 8 -0.001112916 -0.002161905 -0.002090868 18 1 -0.001267509 0.000866418 0.000651656 19 1 0.000301234 0.000553081 -0.000647790 ------------------------------------------------------------------- Cartesian Forces: Max 0.074138319 RMS 0.017511398 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= -0.0009894457 Current lowest Hessian eigenvalue = 0.0003423741 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006748 at pt 19 Maximum DWI gradient std dev = 0.001070075 at pt 17 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 = 0.35159 NET REACTION COORDINATE UP TO THIS POINT = 1.84942 # 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 3.263737 0.601430 0.223044 2 6 0 2.090734 1.342970 0.095123 3 6 0 0.829776 0.716532 -0.103192 4 6 0 0.761742 -0.684181 -0.208764 5 6 0 1.972298 -1.421944 -0.071194 6 6 0 3.198303 -0.798738 0.149826 7 1 0 -0.337075 2.423421 -0.861385 8 1 0 4.218843 1.098386 0.378280 9 1 0 2.143193 2.429841 0.154935 10 6 0 -0.398238 1.596778 -0.148100 11 6 0 -0.522896 -1.391868 -0.486113 12 1 0 1.932262 -2.508372 -0.140124 13 1 0 4.104958 -1.392080 0.261365 14 1 0 -0.624641 -2.314847 0.081320 15 16 0 -2.384449 -0.364176 -0.068294 16 8 0 -1.862311 0.983057 -0.785228 17 8 0 -2.402312 -0.227246 1.386117 18 1 0 -0.646597 -1.585538 -1.552169 19 1 0 -0.766802 1.871597 0.849040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393622 0.000000 3 C 2.458423 1.421889 0.000000 4 C 2.845915 2.442930 1.406332 0.000000 5 C 2.418353 2.772443 2.424760 1.424313 0.000000 6 C 1.403607 2.411766 2.823116 2.465469 1.392955 7 H 4.178695 2.824277 2.202242 3.360134 4.554607 8 H 1.087792 2.160752 3.444330 3.933664 3.406032 9 H 2.145541 1.089778 2.174194 3.426049 3.862199 10 C 3.812942 2.513674 1.511578 2.559688 3.839015 11 C 4.337595 3.827301 2.534108 1.492662 2.529636 12 H 3.402291 3.861773 3.408349 2.168526 1.089348 13 H 2.164071 3.400770 3.912284 3.449527 2.158640 14 H 4.862534 4.555554 3.367288 2.159926 2.750387 15 S 5.737533 4.792527 3.391222 3.165541 4.483317 16 O 5.238188 4.065847 2.789899 3.161905 4.582369 17 O 5.843249 4.931501 3.681732 3.572628 4.763221 18 H 4.819224 4.333902 3.094953 2.144901 3.013082 19 H 4.272054 3.002224 2.188603 3.160284 4.381428 6 7 8 9 10 6 C 0.000000 7 H 4.889147 0.000000 8 H 2.166281 4.903966 0.000000 9 H 3.396617 2.680424 2.476082 0.000000 10 C 4.331554 1.093552 4.673640 2.691597 0.000000 11 C 3.821458 3.838202 5.425185 4.703661 3.010282 12 H 2.147039 5.476558 4.301848 4.951514 4.720545 13 H 1.089275 5.962406 2.495808 4.297317 5.420305 14 H 4.113171 4.839687 5.932763 5.493485 3.924882 15 S 5.603886 3.548440 6.778052 5.325025 2.792264 16 O 5.446001 2.099236 6.192535 4.361323 1.710583 17 O 5.763845 4.042586 6.827352 5.407174 3.114032 18 H 4.277744 4.079796 5.882396 5.178840 3.487151 19 H 4.831320 1.847898 5.067162 3.043269 1.098022 11 12 13 14 15 11 C 0.000000 12 H 2.719208 0.000000 13 H 4.687831 2.475462 0.000000 14 H 1.088219 2.573760 4.822139 0.000000 15 S 2.167050 4.820449 6.578577 2.631431 0.000000 16 O 2.742950 5.196635 6.507298 3.627520 1.612966 17 O 2.897204 5.130446 6.705704 3.036559 1.460952 18 H 1.090543 3.081559 5.089559 1.789039 2.591088 19 H 3.534449 5.239038 5.893301 4.258629 2.908085 16 17 18 19 16 O 0.000000 17 O 2.543850 0.000000 18 H 2.943440 3.682528 0.000000 19 H 2.158812 2.714495 4.210942 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): 2.2308530 0.6364832 0.5483478 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 336.0420842760 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000336 0.000140 0.000023 Rot= 1.000000 0.000035 -0.000010 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) = -0.179925904886E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.29D-02 Max=1.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=4.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.31D-04 Max=7.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.51D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.94D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=4.40D-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 -0.006344570 -0.000416774 -0.000816444 2 6 -0.010573148 -0.001077790 -0.000729450 3 6 -0.011272053 0.001183572 -0.004091710 4 6 -0.007764122 0.001782368 0.001765669 5 6 -0.008803669 0.000991487 -0.001109845 6 6 -0.005283296 0.000532657 -0.001363784 7 1 -0.000559923 -0.000255609 -0.000149104 8 1 -0.000632099 0.000131193 0.000003078 9 1 -0.000907774 -0.000110249 0.000021977 10 6 -0.046344181 -0.024031195 -0.022311478 11 6 -0.030326938 0.019659762 0.011186134 12 1 -0.000588534 0.000096430 0.000001995 13 1 -0.000552909 -0.000084322 -0.000164625 14 1 -0.001467412 0.001024770 0.000595037 15 16 0.061391089 -0.026936121 -0.005086045 16 8 0.072167238 0.028547672 0.024698484 17 8 -0.001319354 -0.002499163 -0.002450452 18 1 -0.001277064 0.000825544 0.000651851 19 1 0.000458719 0.000635766 -0.000651288 ------------------------------------------------------------------- Cartesian Forces: Max 0.072167238 RMS 0.016914457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008184 at pt 19 Maximum DWI gradient std dev = 0.001335936 at pt 17 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 = 0.35158 NET REACTION COORDINATE UP TO THIS POINT = 2.20100 # 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 3.260232 0.601260 0.222607 2 6 0 2.085195 1.342419 0.094701 3 6 0 0.823934 0.717100 -0.105321 4 6 0 0.757642 -0.683303 -0.207845 5 6 0 1.967709 -1.421422 -0.071733 6 6 0 3.195399 -0.798472 0.149086 7 1 0 -0.339840 2.422222 -0.862165 8 1 0 4.214736 1.099225 0.378291 9 1 0 2.137550 2.429183 0.155040 10 6 0 -0.420434 1.585326 -0.158848 11 6 0 -0.537672 -1.382378 -0.480546 12 1 0 1.928488 -2.507774 -0.140132 13 1 0 4.101443 -1.392535 0.260271 14 1 0 -0.633238 -2.308991 0.084935 15 16 0 -2.372720 -0.369127 -0.069203 16 8 0 -1.835538 0.993423 -0.776158 17 8 0 -2.402846 -0.228254 1.385127 18 1 0 -0.654237 -1.580782 -1.548303 19 1 0 -0.763754 1.875745 0.845503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395130 0.000000 3 C 2.460996 1.421904 0.000000 4 C 2.845760 2.440795 1.405715 0.000000 5 C 2.418366 2.771339 2.425413 1.423941 0.000000 6 C 1.403160 2.412244 2.825868 2.466440 1.394292 7 H 4.177696 2.821765 2.198777 3.358107 4.552270 8 H 1.087789 2.162062 3.446366 3.933505 3.406658 9 H 2.146225 1.089696 2.173615 3.423945 3.861014 10 C 3.828993 2.530111 1.518266 2.556744 3.840748 11 C 4.342041 3.825553 2.530331 1.496967 2.538816 12 H 3.401649 3.860530 3.408968 2.168908 1.089210 13 H 2.164318 3.401859 3.914880 3.450094 2.159603 14 H 4.862882 4.552227 3.364042 2.159428 2.752680 15 S 5.723369 4.777998 3.376358 3.149142 4.466168 16 O 5.207513 4.031419 2.756658 3.139899 4.559865 17 O 5.840376 4.926938 3.677939 3.568376 4.758974 18 H 4.818765 4.330018 3.089895 2.143758 3.013347 19 H 4.266705 2.994102 2.183409 3.157992 4.378758 6 7 8 9 10 6 C 0.000000 7 H 4.888088 0.000000 8 H 2.166295 4.902368 0.000000 9 H 3.396591 2.678099 2.476556 0.000000 10 C 4.341838 1.096149 4.691440 2.711808 0.000000 11 C 3.830562 3.828805 5.429672 4.699870 2.987390 12 H 2.147190 5.474623 4.301876 4.950189 4.719242 13 H 1.089123 5.961311 2.497125 4.298078 5.430533 14 H 4.116339 4.833990 5.933368 5.489306 3.907739 15 S 5.588912 3.543024 6.763941 5.312567 2.763937 16 O 5.420082 2.070260 6.160338 4.325964 1.653463 17 O 5.761362 4.041205 6.824097 5.402803 3.098853 18 H 4.279350 4.073533 5.882271 5.174483 3.465471 19 H 4.828180 1.842408 5.060300 3.033249 1.100424 11 12 13 14 15 11 C 0.000000 12 H 2.732095 0.000000 13 H 4.697904 2.475039 0.000000 14 H 1.089731 2.579265 4.825748 0.000000 15 S 2.136184 4.804085 6.562828 2.610102 0.000000 16 O 2.723283 5.179845 6.481876 3.618417 1.626313 17 O 2.879516 5.126702 6.702732 3.025141 1.461448 18 H 1.092272 3.084271 5.091451 1.788350 2.570803 19 H 3.524895 5.237832 5.890186 4.255293 2.909452 16 17 18 19 16 O 0.000000 17 O 2.546662 0.000000 18 H 2.935678 3.673143 0.000000 19 H 2.134713 2.721145 4.205934 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): 2.2378382 0.6401334 0.5510603 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 336.5030423055 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000346 0.000151 0.000026 Rot= 1.000000 0.000035 -0.000011 0.000018 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) = -0.287053732116E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.28D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=5.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=5.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.63D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.78D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.71D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.74D-09 Max=3.65D-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 -0.007446009 -0.000242138 -0.000901073 2 6 -0.011206526 -0.001084836 -0.000935769 3 6 -0.011702768 0.001091172 -0.004272614 4 6 -0.008406878 0.001638446 0.001840531 5 6 -0.009246895 0.001057199 -0.001009891 6 6 -0.006150938 0.000510586 -0.001548696 7 1 -0.000350851 -0.000155523 -0.000099257 8 1 -0.000726212 0.000145253 0.000000192 9 1 -0.000955167 -0.000107407 0.000012328 10 6 -0.040303953 -0.020655573 -0.019587152 11 6 -0.027830205 0.017699409 0.010719204 12 1 -0.000659553 0.000099988 -0.000004434 13 1 -0.000608257 -0.000066226 -0.000196697 14 1 -0.001370286 0.000917564 0.000591824 15 16 0.061561040 -0.024980449 -0.004435448 16 8 0.067524063 0.025470679 0.022585151 17 8 -0.001468660 -0.002776708 -0.002781797 18 1 -0.001240958 0.000743387 0.000639590 19 1 0.000589015 0.000695174 -0.000615990 ------------------------------------------------------------------- Cartesian Forces: Max 0.067524063 RMS 0.015873027 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 = 0.000009631 at pt 19 Maximum DWI gradient std dev = 0.001751320 at pt 26 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 = 0.35155 NET REACTION COORDINATE UP TO THIS POINT = 2.55256 # 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 3.255795 0.601170 0.222082 2 6 0 2.078834 1.341826 0.094122 3 6 0 0.817414 0.717651 -0.107714 4 6 0 0.752799 -0.682433 -0.206806 5 6 0 1.962439 -1.420826 -0.072267 6 6 0 3.191732 -0.798187 0.148174 7 1 0 -0.341467 2.421619 -0.862719 8 1 0 4.209638 1.100223 0.378286 9 1 0 2.131098 2.428501 0.155078 10 6 0 -0.440860 1.574982 -0.168860 11 6 0 -0.552462 -1.373102 -0.474720 12 1 0 1.923893 -2.507110 -0.140174 13 1 0 4.097231 -1.392900 0.258865 14 1 0 -0.641941 -2.303343 0.088821 15 16 0 -2.359875 -0.374133 -0.070073 16 8 0 -1.808652 1.003274 -0.767295 17 8 0 -2.403478 -0.229464 1.383910 18 1 0 -0.662257 -1.576230 -1.544154 19 1 0 -0.759630 1.880643 0.841987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396489 0.000000 3 C 2.463338 1.421800 0.000000 4 C 2.845447 2.438555 1.405073 0.000000 5 C 2.418239 2.770105 2.425989 1.423571 0.000000 6 C 1.402771 2.412700 2.828539 2.467347 1.395505 7 H 4.175059 2.817686 2.194662 3.356005 4.549415 8 H 1.087783 2.163203 3.448151 3.933183 3.407138 9 H 2.146758 1.089637 2.172977 3.421779 3.859721 10 C 3.842708 2.544088 1.523814 2.553857 3.841880 11 C 4.345814 3.823367 2.526362 1.500836 2.547346 12 H 3.400970 3.859172 3.409462 2.169181 1.089086 13 H 2.164644 3.402910 3.917398 3.450629 2.160502 14 H 4.862746 4.548616 3.360766 2.158714 2.754557 15 S 5.707216 4.761682 3.359847 3.130892 4.447243 16 O 5.175827 3.996149 2.722655 3.117177 4.536569 17 O 5.836708 4.921750 3.673705 3.563375 4.754053 18 H 4.817862 4.325804 3.084587 2.142372 3.013243 19 H 4.259691 2.984377 2.177510 3.155435 4.375526 6 7 8 9 10 6 C 0.000000 7 H 4.885954 0.000000 8 H 2.166344 4.898851 0.000000 9 H 3.396543 2.673861 2.476787 0.000000 10 C 4.350651 1.099142 4.706581 2.729175 0.000000 11 C 3.838947 3.820336 5.433466 4.695777 2.966008 12 H 2.147318 5.472320 4.301893 4.948773 4.717664 13 H 1.088974 5.959072 2.498511 4.298785 5.439260 14 H 4.118988 4.829179 5.933454 5.484932 3.892074 15 S 5.572054 3.538148 6.747833 5.298517 2.737047 16 O 5.393254 2.042900 6.127118 4.289950 1.598696 17 O 5.758199 4.040726 6.820018 5.397886 3.085286 18 H 4.280486 4.068176 5.881712 5.169922 3.445372 19 H 4.823979 1.836720 5.051505 3.021308 1.103112 11 12 13 14 15 11 C 0.000000 12 H 2.744126 0.000000 13 H 4.707248 2.474691 0.000000 14 H 1.091299 2.584079 4.828828 0.000000 15 S 2.104381 4.785934 6.545251 2.588125 0.000000 16 O 2.703845 5.162167 6.455549 3.609414 1.639273 17 O 2.861585 5.122171 6.699144 3.013509 1.461813 18 H 1.094078 3.086401 5.092860 1.787656 2.549482 19 H 3.516176 5.236250 5.886019 4.252864 2.911470 16 17 18 19 16 O 0.000000 17 O 2.549734 0.000000 18 H 2.927725 3.663221 0.000000 19 H 2.111875 2.729188 4.201562 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): 2.2444630 0.6441499 0.5540037 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 336.9989110158 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000363 0.000165 0.000030 Rot= 1.000000 0.000037 -0.000013 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) = -0.384446716672E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9989 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=5.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.31D-04 Max=7.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.56D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.68D-08 Max=6.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.60D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.30D-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 -0.008414185 -0.000076404 -0.000975271 2 6 -0.011537779 -0.001028945 -0.001134559 3 6 -0.011596697 0.000912329 -0.004269665 4 6 -0.008942794 0.001452863 0.001871398 5 6 -0.009605969 0.001066726 -0.000901799 6 6 -0.006975339 0.000502012 -0.001712259 7 1 -0.000137830 -0.000032747 -0.000065543 8 1 -0.000805727 0.000152913 -0.000002200 9 1 -0.000982656 -0.000098206 -0.000000985 10 6 -0.032020557 -0.015951025 -0.015813668 11 6 -0.025087640 0.015503290 0.010127778 12 1 -0.000721370 0.000098746 -0.000007917 13 1 -0.000657011 -0.000043953 -0.000225441 14 1 -0.001243368 0.000784500 0.000571281 15 16 0.060848974 -0.022774166 -0.003839261 16 8 0.059889594 0.021154422 0.019357456 17 8 -0.001530149 -0.002982666 -0.003064617 18 1 -0.001163684 0.000622012 0.000615941 19 1 0.000684187 0.000738297 -0.000530667 ------------------------------------------------------------------- Cartesian Forces: Max 0.060848974 RMS 0.014369046 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 = 0.000010667 at pt 28 Maximum DWI gradient std dev = 0.002341975 at pt 26 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 = 0.35147 NET REACTION COORDINATE UP TO THIS POINT = 2.90402 # 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 3.250123 0.601166 0.221434 2 6 0 2.071426 1.341207 0.093335 3 6 0 0.810175 0.718149 -0.110393 4 6 0 0.746918 -0.681566 -0.205604 5 6 0 1.956166 -1.420155 -0.072811 6 6 0 3.186990 -0.797863 0.147026 7 1 0 -0.341706 2.421936 -0.863115 8 1 0 4.203238 1.101393 0.378264 9 1 0 2.123555 2.427819 0.155008 10 6 0 -0.458416 1.566507 -0.177658 11 6 0 -0.567622 -1.363926 -0.468437 12 1 0 1.918161 -2.506377 -0.140238 13 1 0 4.092028 -1.393140 0.257042 14 1 0 -0.650883 -2.297939 0.093080 15 16 0 -2.345382 -0.379340 -0.070939 16 8 0 -1.782084 1.012267 -0.758908 17 8 0 -2.404205 -0.230937 1.382391 18 1 0 -0.670747 -1.572068 -1.539578 19 1 0 -0.754301 1.886575 0.838756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397640 0.000000 3 C 2.465186 1.421428 0.000000 4 C 2.844960 2.436246 1.404376 0.000000 5 C 2.417984 2.768756 2.426325 1.423175 0.000000 6 C 1.402427 2.413086 2.830867 2.468162 1.396605 7 H 4.170454 2.811757 2.190048 3.353975 4.546038 8 H 1.087773 2.164098 3.449426 3.932683 3.407493 9 H 2.147144 1.089608 2.172182 3.419568 3.858345 10 C 3.852846 2.554270 1.527599 2.550969 3.842050 11 C 4.348872 3.820720 2.522213 1.504231 2.555227 12 H 3.400258 3.857713 3.409706 2.169336 1.088976 13 H 2.165023 3.403863 3.919580 3.451106 2.161351 14 H 4.862009 4.544705 3.357511 2.157711 2.755853 15 S 5.688282 4.742938 3.341194 3.109951 4.425677 16 O 5.143267 3.960311 2.688287 3.093715 4.512419 17 O 5.831951 4.915748 3.668980 3.557299 4.748125 18 H 4.816361 4.321237 3.079091 2.140621 3.012500 19 H 4.250739 2.972846 2.171103 3.152728 4.371733 6 7 8 9 10 6 C 0.000000 7 H 4.882538 0.000000 8 H 2.166426 4.892992 0.000000 9 H 3.396465 2.667231 2.476758 0.000000 10 C 4.357138 1.102375 4.717669 2.742098 0.000000 11 C 3.846600 3.813078 5.436525 4.691316 2.946849 12 H 2.147433 5.469719 4.301909 4.947287 4.715709 13 H 1.088830 5.955464 2.499951 4.299421 5.445641 14 H 4.120971 4.825672 5.932898 5.480340 3.878696 15 S 5.552460 3.534035 6.728951 5.282290 2.712628 16 O 5.365537 2.018097 6.093044 4.253593 1.548267 17 O 5.754042 4.041527 6.814814 5.392223 3.074192 18 H 4.280907 4.064227 5.880582 5.165157 3.427910 19 H 4.818555 1.831177 5.040413 3.007077 1.105934 11 12 13 14 15 11 C 0.000000 12 H 2.755364 0.000000 13 H 4.715878 2.474434 0.000000 14 H 1.092983 2.588025 4.831226 0.000000 15 S 2.070712 4.765175 6.524999 2.565005 0.000000 16 O 2.684323 5.143485 6.428322 3.600412 1.651416 17 O 2.842933 5.116530 6.694638 3.001493 1.462071 18 H 1.096039 3.087643 5.093514 1.786856 2.526639 19 H 3.508469 5.234359 5.880631 4.251691 2.914353 16 17 18 19 16 O 0.000000 17 O 2.552989 0.000000 18 H 2.919470 3.652590 0.000000 19 H 2.091239 2.738901 4.198293 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): 2.2505535 0.6486695 0.5572646 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 337.5337187840 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000391 0.000183 0.000038 Rot= 1.000000 0.000039 -0.000014 0.000024 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) = -0.469009663489E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9986 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=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.33D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=5.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.51D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.60D-08 Max=6.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.52D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-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 -0.009166197 0.000060713 -0.001036016 2 6 -0.011457344 -0.000886854 -0.001304385 3 6 -0.010853012 0.000666761 -0.004027658 4 6 -0.009323977 0.001226487 0.001857477 5 6 -0.009876175 0.001006970 -0.000790300 6 6 -0.007747939 0.000502295 -0.001851019 7 1 0.000072695 0.000117809 -0.000042894 8 1 -0.000862135 0.000149881 -0.000003869 9 1 -0.000983544 -0.000080681 -0.000017272 10 6 -0.021850354 -0.010034453 -0.011142259 11 6 -0.021964512 0.012998422 0.009381425 12 1 -0.000772781 0.000091521 -0.000008188 13 1 -0.000699963 -0.000019987 -0.000249749 14 1 -0.001088392 0.000626343 0.000538586 15 16 0.058966859 -0.020338756 -0.003285359 16 8 0.049386078 0.015784106 0.015062189 17 8 -0.001463559 -0.003105540 -0.003267604 18 1 -0.001047331 0.000461204 0.000580476 19 1 0.000731583 0.000773758 -0.000393581 ------------------------------------------------------------------- Cartesian Forces: Max 0.058966859 RMS 0.012493157 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 = 0.000010475 at pt 28 Maximum DWI gradient std dev = 0.003260043 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 = 0.35124 NET REACTION COORDINATE UP TO THIS POINT = 3.25526 # 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 3.242817 0.601246 0.220611 2 6 0 2.062752 1.340617 0.092274 3 6 0 0.802271 0.718556 -0.113325 4 6 0 0.739604 -0.680710 -0.204181 5 6 0 1.948423 -1.419426 -0.073381 6 6 0 3.180691 -0.797472 0.145544 7 1 0 -0.340124 2.423770 -0.863351 8 1 0 4.195148 1.102700 0.378225 9 1 0 2.114614 2.427210 0.154763 10 6 0 -0.471386 1.561164 -0.184475 11 6 0 -0.583325 -1.354935 -0.461500 12 1 0 1.910822 -2.505597 -0.140301 13 1 0 4.085373 -1.393218 0.254641 14 1 0 -0.660106 -2.292967 0.097871 15 16 0 -2.328635 -0.384886 -0.071832 16 8 0 -1.756731 1.019836 -0.751495 17 8 0 -2.404995 -0.232761 1.380477 18 1 0 -0.679739 -1.568714 -1.534407 19 1 0 -0.747688 1.894030 0.836223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398461 0.000000 3 C 2.466078 1.420578 0.000000 4 C 2.844282 2.434003 1.403612 0.000000 5 C 2.417644 2.767373 2.426155 1.422693 0.000000 6 C 1.402108 2.413307 2.832354 2.468774 1.397583 7 H 4.163416 2.803614 2.185260 3.352329 4.542209 8 H 1.087765 2.164599 3.449754 3.931989 3.407762 9 H 2.147399 1.089623 2.171085 3.417405 3.856978 10 C 3.857570 2.558727 1.528808 2.548114 3.840799 11 C 4.351010 3.817642 2.518029 1.506962 2.562137 12 H 3.399551 3.856234 3.409512 2.169342 1.088880 13 H 2.165397 3.404587 3.920937 3.451429 2.162138 14 H 4.860488 4.540586 3.354463 2.156338 2.756234 15 S 5.665603 4.721077 3.319922 3.085307 4.400398 16 O 5.110351 3.924703 2.654529 3.069705 4.487539 17 O 5.825688 4.908741 3.663742 3.549690 4.740688 18 H 4.814070 4.316429 3.073668 2.138361 3.010668 19 H 4.239623 2.959442 2.164660 3.150200 4.367538 6 7 8 9 10 6 C 0.000000 7 H 4.877541 0.000000 8 H 2.166545 4.884202 0.000000 9 H 3.396347 2.657500 2.476466 0.000000 10 C 4.360016 1.105528 4.722644 2.748184 0.000000 11 C 3.853191 3.807787 5.438650 4.686499 2.931366 12 H 2.147549 5.467012 4.301956 4.945824 4.713323 13 H 1.088699 5.950153 2.501386 4.299946 5.448417 14 H 4.121953 4.824308 5.931496 5.475616 3.869065 15 S 5.529028 3.531180 6.706356 5.263239 2.692429 16 O 5.337173 1.997578 6.058712 4.217738 1.505542 17 O 5.748377 4.044208 6.808073 5.385599 3.066934 18 H 4.280183 4.062707 5.878703 5.160340 3.414947 19 H 4.811796 1.826277 5.026688 2.990224 1.108588 11 12 13 14 15 11 C 0.000000 12 H 2.765495 0.000000 13 H 4.723459 2.474276 0.000000 14 H 1.094849 2.590676 4.832566 0.000000 15 S 2.034439 4.740791 6.500986 2.540387 0.000000 16 O 2.664679 5.123785 6.400415 3.591472 1.662005 17 O 2.823231 5.109288 6.688725 2.989008 1.462250 18 H 1.098238 3.087440 5.092915 1.785849 2.501886 19 H 3.502410 5.232398 5.873901 4.252503 2.918461 16 17 18 19 16 O 0.000000 17 O 2.556277 0.000000 18 H 2.910919 3.641130 0.000000 19 H 2.074423 2.750658 4.197035 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): 2.2556747 0.6538567 0.5609355 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 338.1052884550 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000431 0.000208 0.000051 Rot= 1.000000 0.000041 -0.000016 0.000028 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) = -0.539081648945E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9984 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=1.26D-02 Max=9.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=4.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.47D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.53D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.46D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-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 -0.009557676 0.000138720 -0.001075423 2 6 -0.010826446 -0.000619229 -0.001412654 3 6 -0.009459164 0.000415488 -0.003489598 4 6 -0.009454163 0.000977558 0.001798241 5 6 -0.010019042 0.000855798 -0.000677339 6 6 -0.008423772 0.000495244 -0.001954105 7 1 0.000259011 0.000284811 -0.000019053 8 1 -0.000880420 0.000128921 -0.000004950 9 1 -0.000945030 -0.000052000 -0.000035711 10 6 -0.011278858 -0.003605609 -0.006215989 11 6 -0.018326754 0.010104777 0.008440343 12 1 -0.000809565 0.000076430 -0.000005145 13 1 -0.000735838 0.000000996 -0.000267633 14 1 -0.000904078 0.000443894 0.000499831 15 16 0.055545093 -0.017658424 -0.002754398 16 8 0.037217125 0.010082045 0.010212511 17 8 -0.001218663 -0.003136385 -0.003344497 18 1 -0.000893246 0.000261466 0.000531699 19 1 0.000711486 0.000805498 -0.000226132 ------------------------------------------------------------------- Cartesian Forces: Max 0.055545093 RMS 0.010510760 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 = 0.000008211 at pt 33 Maximum DWI gradient std dev = 0.004199189 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 = 0.35077 NET REACTION COORDINATE UP TO THIS POINT = 3.60603 # 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 3.233645 0.601378 0.219570 2 6 0 2.052917 1.340220 0.090903 3 6 0 0.794051 0.718871 -0.116289 4 6 0 0.730599 -0.679875 -0.202495 5 6 0 1.938796 -1.418721 -0.073976 6 6 0 3.172328 -0.797013 0.143636 7 1 0 -0.336359 2.427861 -0.863311 8 1 0 4.185232 1.103931 0.378160 9 1 0 2.104288 2.426852 0.154240 10 6 0 -0.478070 1.560450 -0.188480 11 6 0 -0.599048 -1.346763 -0.453916 12 1 0 1.901429 -2.504858 -0.140329 13 1 0 4.076787 -1.393131 0.251514 14 1 0 -0.669236 -2.288962 0.103340 15 16 0 -2.309449 -0.390745 -0.072754 16 8 0 -1.734024 1.025342 -0.745720 17 8 0 -2.405717 -0.235007 1.378118 18 1 0 -0.688896 -1.567038 -1.528589 19 1 0 -0.740131 1.903527 0.834829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398772 0.000000 3 C 2.465406 1.419065 0.000000 4 C 2.843411 2.432158 1.402836 0.000000 5 C 2.417355 2.766219 2.425187 1.422023 0.000000 6 C 1.401792 2.413219 2.832255 2.468921 1.398384 7 H 4.153746 2.793228 2.180943 3.351582 4.538234 8 H 1.087763 2.164514 3.448603 3.931109 3.408031 9 H 2.147573 1.089687 2.169587 3.415558 3.855892 10 C 3.855276 2.555865 1.527009 2.545610 3.837943 11 C 4.351824 3.814397 2.514272 1.508613 2.567135 12 H 3.398974 3.855002 3.408708 2.169163 1.088803 13 H 2.165634 3.404857 3.920738 3.451352 2.162777 14 H 4.857989 4.536654 3.352090 2.154585 2.755103 15 S 5.638763 4.696089 3.296188 3.056521 4.370848 16 O 5.078313 3.891016 2.623217 3.045854 4.462543 17 O 5.817575 4.900783 3.658093 3.540158 4.731230 18 H 4.810864 4.311895 3.069056 2.135544 3.007101 19 H 4.226705 2.944801 2.159108 3.148500 4.363474 6 7 8 9 10 6 C 0.000000 7 H 4.870794 0.000000 8 H 2.166694 4.872251 0.000000 9 H 3.396192 2.644271 2.476003 0.000000 10 C 4.358134 1.108097 4.719733 2.745302 0.000000 11 C 3.857794 3.805837 5.439448 4.681672 2.921811 12 H 2.147686 5.464623 4.302086 4.944662 4.710739 13 H 1.088595 5.942951 2.502622 4.300288 5.446462 14 H 4.121305 4.826348 5.929006 5.471191 3.865188 15 S 5.501069 3.530241 6.679690 5.241322 2.678527 16 O 5.308881 1.983520 6.025519 4.184113 1.474543 17 O 5.740591 4.049334 6.799506 5.378058 3.064917 18 H 4.277654 4.065230 5.875959 5.156059 3.409035 19 H 4.803956 1.822536 5.010699 2.971160 1.110648 11 12 13 14 15 11 C 0.000000 12 H 2.773428 0.000000 13 H 4.728976 2.474199 0.000000 14 H 1.096904 2.591198 4.832102 0.000000 15 S 1.996178 4.712274 6.472552 2.514862 0.000000 16 O 2.645790 5.103462 6.372520 3.583195 1.670120 17 O 2.802928 5.099942 6.680819 2.976433 1.462379 18 H 1.100689 3.084891 5.090259 1.784587 2.475745 19 H 3.499307 5.230930 5.866081 4.256414 2.924064 16 17 18 19 16 O 0.000000 17 O 2.559363 0.000000 18 H 2.902691 3.629150 0.000000 19 H 2.063290 2.764537 4.199189 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): 2.2590073 0.6597808 0.5650224 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 338.6931063162 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000474 0.000229 0.000070 Rot= 1.000000 0.000044 -0.000019 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) = -0.595710055325E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9983 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=1.26D-02 Max=9.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.42D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.18D-06 Max=4.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.44D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.46D-08 Max=6.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.42D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-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 -0.009410176 0.000122163 -0.001082038 2 6 -0.009592351 -0.000201872 -0.001420994 3 6 -0.007664391 0.000276692 -0.002665184 4 6 -0.009188335 0.000775062 0.001701363 5 6 -0.009946432 0.000599962 -0.000560802 6 6 -0.008887083 0.000446245 -0.001998786 7 1 0.000377907 0.000428212 0.000013332 8 1 -0.000842645 0.000082360 -0.000006911 9 1 -0.000852816 -0.000011888 -0.000055005 10 6 -0.003019142 0.001867752 -0.002228836 11 6 -0.014197524 0.006850747 0.007288039 12 1 -0.000824077 0.000052710 0.000000494 13 1 -0.000758936 0.000011087 -0.000276067 14 1 -0.000693298 0.000247339 0.000463769 15 16 0.050331879 -0.014723821 -0.002235203 16 8 0.026020282 0.005397420 0.005922727 17 8 -0.000758757 -0.003077216 -0.003250663 18 1 -0.000707365 0.000032255 0.000470233 19 1 0.000613258 0.000824790 -0.000079471 ------------------------------------------------------------------- Cartesian Forces: Max 0.050331879 RMS 0.008748169 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 = 0.000005054 at pt 33 Maximum DWI gradient std dev = 0.003982592 at pt 35 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 = 0.35036 NET REACTION COORDINATE UP TO THIS POINT = 3.95639 # 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 3.222928 0.601456 0.218306 2 6 0 2.042564 1.340289 0.089278 3 6 0 0.786054 0.719240 -0.118853 4 6 0 0.720160 -0.679009 -0.200555 5 6 0 1.927262 -1.418208 -0.074561 6 6 0 3.161735 -0.796554 0.141291 7 1 0 -0.330735 2.434509 -0.862859 8 1 0 4.174026 1.104599 0.378025 9 1 0 2.093294 2.427008 0.153333 10 6 0 -0.478800 1.564809 -0.189653 11 6 0 -0.613368 -1.340657 -0.446073 12 1 0 1.889905 -2.504327 -0.140277 13 1 0 4.066085 -1.393007 0.247644 14 1 0 -0.677332 -2.286719 0.109587 15 16 0 -2.288582 -0.396596 -0.073665 16 8 0 -1.714802 1.028778 -0.741839 17 8 0 -2.406106 -0.237676 1.375390 18 1 0 -0.697340 -1.568281 -1.522322 19 1 0 -0.732597 1.915201 0.834597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398493 0.000000 3 C 2.462905 1.416982 0.000000 4 C 2.842337 2.431115 1.402183 0.000000 5 C 2.417346 2.765763 2.423428 1.421051 0.000000 6 C 1.401466 2.412747 2.830047 2.468190 1.398917 7 H 4.142164 2.781445 2.177823 3.352167 4.534688 8 H 1.087774 2.163806 3.445830 3.930039 3.408422 9 H 2.147774 1.089786 2.167817 3.414392 3.855540 10 C 3.846721 2.546662 1.523107 2.544080 3.834158 11 C 4.350904 3.811568 2.511699 1.508759 2.568820 12 H 3.398738 3.854488 3.407394 2.168807 1.088747 13 H 2.165561 3.404500 3.918483 3.450491 2.163103 14 H 4.854421 4.533590 3.351041 2.152651 2.751751 15 S 5.608752 4.669277 3.271165 3.024630 4.337860 16 O 5.048332 3.860777 2.595806 3.023006 4.438201 17 O 5.807668 4.892313 3.652169 3.528728 4.719544 18 H 4.806875 4.308609 3.066421 2.132412 3.001178 19 H 4.213303 2.930451 2.155387 3.148328 4.360394 6 7 8 9 10 6 C 0.000000 7 H 4.862657 0.000000 8 H 2.166833 4.858120 0.000000 9 H 3.396036 2.628426 2.475620 0.000000 10 C 4.351902 1.109734 4.709866 2.734354 0.000000 11 C 3.859073 3.808605 5.438526 4.677671 2.919861 12 H 2.147864 5.463101 4.302348 4.944253 4.708617 13 H 1.088538 5.934233 2.503335 4.300384 5.440209 14 H 4.118256 4.832782 5.925266 5.467861 3.868233 15 S 5.469198 3.531451 6.650032 5.217768 2.671306 16 O 5.281322 1.976453 5.994843 4.154272 1.456002 17 O 5.730288 4.056784 6.789299 5.370155 3.068032 18 H 4.272660 4.073281 5.872463 5.153425 3.411748 19 H 4.795844 1.820036 4.994045 2.951564 1.111879 11 12 13 14 15 11 C 0.000000 12 H 2.777412 0.000000 13 H 4.730884 2.474121 0.000000 14 H 1.099038 2.588531 4.828849 0.000000 15 S 1.958642 4.680462 6.440331 2.490436 0.000000 16 O 2.629611 5.083171 6.345295 3.576841 1.675521 17 O 2.783560 5.088288 6.670521 2.964709 1.462473 18 H 1.103257 3.078972 5.084655 1.783166 2.450205 19 H 3.500706 5.230692 5.857995 4.264368 2.930944 16 17 18 19 16 O 0.000000 17 O 2.562121 0.000000 18 H 2.896394 3.617614 0.000000 19 H 2.058063 2.779923 4.206063 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): 2.2596744 0.6663021 0.5693756 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 339.2624169664 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000502 0.000228 0.000088 Rot= 1.000000 0.000051 -0.000020 0.000037 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) = -0.641820833333E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9981 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=1.26D-02 Max=9.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=4.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=4.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.41D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.42D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.40D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.71D-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 -0.008678960 0.000002999 -0.001052874 2 6 -0.007966071 0.000300694 -0.001316291 3 6 -0.005978009 0.000364565 -0.001704583 4 6 -0.008431524 0.000723785 0.001583008 5 6 -0.009546896 0.000275976 -0.000432679 6 6 -0.008972307 0.000316408 -0.001957387 7 1 0.000401492 0.000505396 0.000040919 8 1 -0.000746575 0.000012208 -0.000013280 9 1 -0.000709178 0.000032200 -0.000073140 10 6 0.001154057 0.005118269 -0.000002432 11 6 -0.009945397 0.003519857 0.005984199 12 1 -0.000809950 0.000024200 0.000006717 13 1 -0.000758683 0.000003716 -0.000272457 14 1 -0.000471019 0.000063997 0.000439118 15 16 0.043565012 -0.011623079 -0.001754762 16 8 0.018043403 0.002696436 0.003109473 17 8 -0.000109472 -0.002949165 -0.002989254 18 1 -0.000504592 -0.000202718 0.000404224 19 1 0.000464669 0.000814257 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.043565012 RMS 0.007261860 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 = 0.000002750 at pt 33 Maximum DWI gradient std dev = 0.002700841 at pt 35 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 = 0.35063 NET REACTION COORDINATE UP TO THIS POINT = 4.30702 # 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 3.211251 0.601325 0.216827 2 6 0 2.032348 1.341068 0.087519 3 6 0 0.778430 0.719996 -0.120618 4 6 0 0.708858 -0.677896 -0.198376 5 6 0 1.914075 -1.418048 -0.075074 6 6 0 3.149066 -0.796250 0.138569 7 1 0 -0.324187 2.443352 -0.862074 8 1 0 4.162369 1.104119 0.377683 9 1 0 2.082618 2.427882 0.151945 10 6 0 -0.476134 1.573176 -0.188959 11 6 0 -0.624941 -1.337794 -0.438431 12 1 0 1.876370 -2.504157 -0.140116 13 1 0 4.053345 -1.393127 0.243105 14 1 0 -0.683406 -2.286781 0.116894 15 16 0 -2.267099 -0.402043 -0.074542 16 8 0 -1.698288 1.030988 -0.739388 17 8 0 -2.405812 -0.240764 1.372421 18 1 0 -0.704114 -1.573685 -1.515794 19 1 0 -0.726033 1.928890 0.835036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.458978 1.414694 0.000000 4 C 2.840910 2.430962 1.401781 0.000000 5 C 2.417797 2.766432 2.421363 1.419710 0.000000 6 C 1.401145 2.412010 2.825968 2.466202 1.399100 7 H 4.129941 2.769479 2.176115 3.354082 4.532064 8 H 1.087797 2.162714 3.441932 3.928633 3.408980 9 H 2.148099 1.089882 2.166119 3.414059 3.856310 10 C 3.834835 2.534323 1.518722 2.543937 3.830599 11 C 4.348094 3.809738 2.510967 1.507353 2.566139 12 H 3.399020 3.855113 3.406026 2.168342 1.088707 13 H 2.165099 3.403595 3.914416 3.448486 2.162946 14 H 4.849691 4.531828 3.351729 2.150885 2.745625 15 S 5.577093 4.642191 3.245973 2.991279 4.302846 16 O 5.020212 3.833740 2.571716 3.001221 4.414550 17 O 5.796198 4.883690 3.645768 3.515630 4.705599 18 H 4.802368 4.307508 3.066827 2.129441 2.992459 19 H 4.200812 2.917702 2.153627 3.149950 4.358953 6 7 8 9 10 6 C 0.000000 7 H 4.853843 0.000000 8 H 2.166878 4.843525 0.000000 9 H 3.395956 2.611740 2.475615 0.000000 10 C 4.343216 1.110575 4.696467 2.719182 0.000000 11 C 3.856077 3.816673 5.435745 4.675440 2.925427 12 H 2.148107 5.462739 4.302739 4.944982 4.707579 13 H 1.088536 5.924760 2.503245 4.300254 5.431557 14 H 4.112176 4.843715 5.920114 5.466275 3.877599 15 S 5.434672 3.534315 6.618995 5.194210 2.668733 16 O 5.254183 1.974329 5.966615 4.128079 1.445891 17 O 5.717309 4.065785 6.777848 5.362578 3.074402 18 H 4.264777 4.087577 5.868437 5.153618 3.422748 19 H 4.788303 1.818332 4.978544 2.933279 1.112452 11 12 13 14 15 11 C 0.000000 12 H 2.775960 0.000000 13 H 4.727992 2.473957 0.000000 14 H 1.101081 2.581814 4.821966 0.000000 15 S 1.924767 4.646668 6.405557 2.469204 0.000000 16 O 2.617971 5.063058 6.318457 3.573624 1.679031 17 O 2.766615 5.074229 6.657627 2.954524 1.462516 18 H 1.105724 3.068740 5.075406 1.781742 2.427525 19 H 3.507586 5.232144 5.850524 4.276614 2.938616 16 17 18 19 16 O 0.000000 17 O 2.564698 0.000000 18 H 2.894048 3.607526 0.000000 19 H 2.056773 2.796040 4.218403 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): 2.2572683 0.6732514 0.5738366 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 339.7937471024 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000507 0.000194 0.000100 Rot= 1.000000 0.000064 -0.000021 0.000039 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) = -0.679674974510E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9980 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=1.26D-02 Max=9.83D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=4.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.38D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.42D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.40D-08 Max=1.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.89D-09 Max=3.33D-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 -0.007542023 -0.000183711 -0.001001926 2 6 -0.006292825 0.000740316 -0.001123561 3 6 -0.004710913 0.000662920 -0.000799910 4 6 -0.007254464 0.000849883 0.001445166 5 6 -0.008756255 -0.000027282 -0.000285712 6 6 -0.008559347 0.000101902 -0.001813142 7 1 0.000351373 0.000510185 0.000046794 8 1 -0.000615338 -0.000064278 -0.000027624 9 1 -0.000539512 0.000067795 -0.000087092 10 6 0.002189788 0.006247900 0.000812995 11 6 -0.006113484 0.000560082 0.004657762 12 1 -0.000766245 -0.000001256 0.000011764 13 1 -0.000723934 -0.000018468 -0.000255720 14 1 -0.000260420 -0.000074747 0.000428904 15 16 0.035896437 -0.008545545 -0.001389426 16 8 0.013039202 0.001601254 0.001622940 17 8 0.000651903 -0.002778727 -0.002611219 18 1 -0.000305027 -0.000415147 0.000346546 19 1 0.000311082 0.000766926 0.000022460 ------------------------------------------------------------------- Cartesian Forces: Max 0.035896437 RMS 0.005912376 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 = 0.000001805 at pt 33 Maximum DWI gradient std dev = 0.002337670 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 = 0.35101 NET REACTION COORDINATE UP TO THIS POINT = 4.65803 # 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 3.199027 0.600812 0.215096 2 6 0 2.022558 1.342653 0.085741 3 6 0 0.770915 0.721541 -0.121337 4 6 0 0.697207 -0.676210 -0.195958 5 6 0 1.899525 -1.418303 -0.075433 6 6 0 3.134620 -0.796305 0.135556 7 1 0 -0.317592 2.453790 -0.861233 8 1 0 4.150852 1.102046 0.376863 9 1 0 2.073008 2.429534 0.150020 10 6 0 -0.472456 1.584221 -0.187351 11 6 0 -0.633130 -1.338850 -0.431240 12 1 0 1.860877 -2.504389 -0.139824 13 1 0 4.038776 -1.393819 0.237996 14 1 0 -0.686795 -2.289167 0.125891 15 16 0 -2.245773 -0.406793 -0.075445 16 8 0 -1.683315 1.032839 -0.737790 17 8 0 -2.404400 -0.244336 1.369302 18 1 0 -0.708500 -1.584418 -1.508921 19 1 0 -0.720969 1.944446 0.835614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396832 0.000000 3 C 2.454280 1.412541 0.000000 4 C 2.838812 2.431402 1.401680 0.000000 5 C 2.418665 2.768392 2.419670 1.418027 0.000000 6 C 1.400860 2.411286 2.820807 2.462785 1.398877 7 H 4.118085 2.758204 2.175541 3.356978 4.530585 8 H 1.087830 2.161545 3.437581 3.926574 3.409576 9 H 2.148576 1.089949 2.164792 3.414407 3.858339 10 C 3.822151 2.521513 1.514776 2.545139 3.828051 11 C 4.343439 3.809253 2.512487 1.504741 2.558760 12 H 3.399836 3.857039 3.405141 2.167838 1.088679 13 H 2.164315 3.402440 3.909321 3.445195 2.162229 14 H 4.843506 4.531261 3.354162 2.149577 2.736419 15 S 5.544865 4.615755 3.221125 2.957742 4.266925 16 O 4.993186 3.808896 2.549542 2.980153 4.391305 17 O 5.783153 4.874836 3.638344 3.500931 4.689268 18 H 4.797524 4.309219 3.071075 2.127140 2.980651 19 H 4.190080 2.907131 2.153363 3.153284 4.359482 6 7 8 9 10 6 C 0.000000 7 H 4.845046 0.000000 8 H 2.166724 4.829812 0.000000 9 H 3.396066 2.595803 2.476109 0.000000 10 C 4.333840 1.110967 4.682499 2.703287 0.000000 11 C 3.848578 3.829957 5.431158 4.675657 2.937626 12 H 2.148443 5.463488 4.303176 4.946980 4.707806 13 H 1.088585 5.915264 2.502237 4.300002 5.422256 14 H 4.102676 4.858638 5.913218 5.466557 3.891940 15 S 5.398599 3.538117 6.587715 5.171795 2.668579 16 O 5.226949 1.974724 5.940096 4.104745 1.439856 17 O 5.701539 4.075529 6.765279 5.355690 3.082077 18 H 4.253822 4.108458 5.864007 5.157585 3.441299 19 H 4.781983 1.816985 4.965353 2.917475 1.112645 11 12 13 14 15 11 C 0.000000 12 H 2.768298 0.000000 13 H 4.719916 2.473734 0.000000 14 H 1.102895 2.570517 4.810951 0.000000 15 S 1.896296 4.611792 6.369304 2.452403 0.000000 16 O 2.611852 5.042901 6.291515 3.574175 1.681547 17 O 2.752692 5.057459 6.641964 2.945772 1.462481 18 H 1.107872 3.053273 5.062083 1.780380 2.409327 19 H 3.520322 5.235412 5.844343 4.292826 2.946758 16 17 18 19 16 O 0.000000 17 O 2.567290 0.000000 18 H 2.897403 3.599453 0.000000 19 H 2.057361 2.812388 4.236730 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): 2.2517985 0.6805399 0.5783211 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 340.2840741166 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000496 0.000131 0.000108 Rot= 1.000000 0.000088 -0.000023 0.000040 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) = -0.710337268968E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9979 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=1.26D-02 Max=9.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=6.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.60D-04 Max=7.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.37D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.44D-08 Max=6.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.41D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=3.70D-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 -0.006227601 -0.000385079 -0.000945261 2 6 -0.004777003 0.000991576 -0.000875581 3 6 -0.003788668 0.001012665 -0.000064014 4 6 -0.005856559 0.001053890 0.001272222 5 6 -0.007592656 -0.000223008 -0.000126373 6 6 -0.007624431 -0.000153742 -0.001567282 7 1 0.000268073 0.000460031 0.000033992 8 1 -0.000478277 -0.000124439 -0.000050052 9 1 -0.000373802 0.000086009 -0.000092054 10 6 0.001841041 0.006065145 0.000944969 11 6 -0.003143146 -0.001602329 0.003464546 12 1 -0.000693174 -0.000016915 0.000015711 13 1 -0.000648567 -0.000044900 -0.000225589 14 1 -0.000088343 -0.000146797 0.000430114 15 16 0.028042950 -0.005739784 -0.001233754 16 8 0.009650688 0.001237897 0.000863390 17 8 0.001445006 -0.002581701 -0.002167408 18 1 -0.000132768 -0.000575388 0.000308249 19 1 0.000177237 0.000686868 0.000014174 ------------------------------------------------------------------- Cartesian Forces: Max 0.028042950 RMS 0.004651340 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 = 0.000001214 at pt 33 Maximum DWI gradient std dev = 0.002408369 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 = 0.35111 NET REACTION COORDINATE UP TO THIS POINT = 5.00914 # 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 3.186526 0.599742 0.213027 2 6 0 2.013299 1.344968 0.084081 3 6 0 0.763233 0.724169 -0.120833 4 6 0 0.685590 -0.673664 -0.193322 5 6 0 1.883998 -1.418903 -0.075535 6 6 0 3.118906 -0.796938 0.132379 7 1 0 -0.311552 2.465225 -0.860630 8 1 0 4.139790 1.098221 0.375158 9 1 0 2.064944 2.431863 0.147623 10 6 0 -0.469078 1.596996 -0.185326 11 6 0 -0.637988 -1.343871 -0.424494 12 1 0 1.843548 -2.504940 -0.139346 13 1 0 4.022829 -1.395350 0.232487 14 1 0 -0.687299 -2.293285 0.137557 15 16 0 -2.225200 -0.410649 -0.076563 16 8 0 -1.669350 1.034779 -0.736741 17 8 0 -2.401283 -0.248526 1.366105 18 1 0 -0.710123 -1.601440 -1.501297 19 1 0 -0.717758 1.961684 0.836005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395869 0.000000 3 C 2.449345 1.410690 0.000000 4 C 2.835730 2.432003 1.401864 0.000000 5 C 2.419665 2.771494 2.418868 1.416133 0.000000 6 C 1.400639 2.410904 2.815507 2.458110 1.398238 7 H 4.107227 2.748161 2.175716 3.360390 4.530261 8 H 1.087878 2.160456 3.433228 3.923549 3.409932 9 H 2.149161 1.089975 2.163963 3.415137 3.861469 10 C 3.810070 2.509640 1.511481 2.547395 3.826834 11 C 4.337162 3.810227 2.516430 1.501491 2.547118 12 H 3.401001 3.860120 3.405080 2.167337 1.088662 13 H 2.163371 3.401408 3.904122 3.440830 2.161026 14 H 4.835475 4.531333 3.357952 2.148831 2.724247 15 S 5.512851 4.590519 3.196952 2.924980 4.231085 16 O 4.966976 3.785746 2.528494 2.959701 4.368527 17 O 5.768254 4.865321 3.629227 3.484443 4.670304 18 H 4.792492 4.314136 3.079759 2.125931 2.965734 19 H 4.181677 2.899035 2.154140 3.158158 4.362156 6 7 8 9 10 6 C 0.000000 7 H 4.836923 0.000000 8 H 2.166280 4.817709 0.000000 9 H 3.396502 2.581747 2.476966 0.000000 10 C 4.324983 1.111158 4.669537 2.688703 0.000000 11 C 3.837121 3.847855 5.424980 4.678603 2.955407 12 H 2.148871 5.465094 4.303511 4.950090 4.709164 13 H 1.088667 5.906421 2.500386 4.299777 5.413495 14 H 4.089778 4.876575 5.904198 5.468269 3.909751 15 S 5.362121 3.542239 6.556968 5.151258 2.669537 16 O 5.199803 1.976143 5.914934 4.083980 1.435548 17 O 5.682898 4.085312 6.751395 5.349427 3.089710 18 H 4.239999 4.136070 5.859258 5.165991 3.466968 19 H 4.777560 1.815799 4.955171 2.904887 1.112635 11 12 13 14 15 11 C 0.000000 12 H 2.754525 0.000000 13 H 4.707175 2.473604 0.000000 14 H 1.104409 2.554733 4.795895 0.000000 15 S 1.873820 4.576538 6.332694 2.440349 0.000000 16 O 2.611356 5.022643 6.264650 3.578383 1.683468 17 O 2.741393 5.037497 6.623407 2.937364 1.462388 18 H 1.109527 3.031907 5.044732 1.779048 2.396520 19 H 3.538631 5.240451 5.840127 4.312020 2.955185 16 17 18 19 16 O 0.000000 17 O 2.569934 0.000000 18 H 2.907629 3.593381 0.000000 19 H 2.058691 2.828478 4.261324 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): 2.2435892 0.6880805 0.5827683 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 340.7336864854 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000475 0.000051 0.000124 Rot= 1.000000 0.000124 -0.000025 0.000040 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) = -0.734485016840E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9979 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=1.26D-02 Max=9.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.66D-04 Max=7.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.36D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.50D-08 Max=7.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.96D-09 Max=3.42D-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 -0.004871733 -0.000544692 -0.000883670 2 6 -0.003468838 0.001010394 -0.000598835 3 6 -0.003024933 0.001233854 0.000455152 4 6 -0.004455216 0.001188307 0.001060465 5 6 -0.006154510 -0.000275079 0.000024072 6 6 -0.006255901 -0.000380562 -0.001244455 7 1 0.000181685 0.000377125 0.000015939 8 1 -0.000352992 -0.000153192 -0.000075613 9 1 -0.000233138 0.000084296 -0.000083081 10 6 0.001155265 0.005222612 0.000841197 11 6 -0.001242157 -0.002707813 0.002535122 12 1 -0.000590644 -0.000020523 0.000019733 13 1 -0.000536696 -0.000065031 -0.000183631 14 1 0.000021321 -0.000144457 0.000433553 15 16 0.020621643 -0.003444459 -0.001321917 16 8 0.006958081 0.001056516 0.000415429 17 8 0.002188141 -0.002362295 -0.001702403 18 1 -0.000010205 -0.000653455 0.000294121 19 1 0.000070829 0.000578454 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.020621643 RMS 0.003501536 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 = 0.000000725 at pt 33 Maximum DWI gradient std dev = 0.002400769 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 = 0.35113 NET REACTION COORDINATE UP TO THIS POINT = 5.36027 # 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 3.174017 0.597974 0.210494 2 6 0 2.004634 1.347767 0.082725 3 6 0 0.755248 0.727967 -0.118970 4 6 0 0.674211 -0.670129 -0.190480 5 6 0 1.867946 -1.419655 -0.075266 6 6 0 3.102621 -0.798327 0.129197 7 1 0 -0.306435 2.477143 -0.860405 8 1 0 4.129365 1.092784 0.372059 9 1 0 2.058657 2.434606 0.145054 10 6 0 -0.466616 1.610859 -0.183072 11 6 0 -0.640212 -1.352181 -0.417838 12 1 0 1.824695 -2.505615 -0.138557 13 1 0 4.006158 -1.397895 0.226832 14 1 0 -0.685394 -2.297854 0.153256 15 16 0 -2.205859 -0.413520 -0.078234 16 8 0 -1.656464 1.036959 -0.736198 17 8 0 -2.395614 -0.253559 1.362872 18 1 0 -0.709074 -1.625262 -1.492149 19 1 0 -0.716748 1.980226 0.836072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394980 0.000000 3 C 2.444563 1.409183 0.000000 4 C 2.831589 2.432399 1.402267 0.000000 5 C 2.420394 2.775295 2.419150 1.414237 0.000000 6 C 1.400487 2.411111 2.810929 2.452714 1.397239 7 H 4.097761 2.739713 2.176354 3.363895 4.530939 8 H 1.087947 2.159447 3.429120 3.919490 3.409760 9 H 2.149774 1.089965 2.163609 3.415941 3.865261 10 C 3.799347 2.499388 1.508827 2.550381 3.826985 11 C 4.329694 3.812544 2.522626 1.498197 2.532344 12 H 3.402172 3.863922 3.405899 2.166868 1.088663 13 H 2.162457 3.400812 3.899652 3.435937 2.159557 14 H 4.825365 4.531200 3.362313 2.148528 2.709797 15 S 5.481747 4.566869 3.173769 2.893657 4.196213 16 O 4.941910 3.764422 2.508546 2.940069 4.346637 17 O 5.750989 4.854400 3.617621 3.465582 4.648221 18 H 4.787501 4.322423 3.093145 2.126052 2.948027 19 H 4.176125 2.893693 2.155698 3.164326 4.366964 6 7 8 9 10 6 C 0.000000 7 H 4.830081 0.000000 8 H 2.165522 4.807467 0.000000 9 H 3.397348 2.570295 2.477872 0.000000 10 C 4.317539 1.111255 4.658284 2.676421 0.000000 11 C 3.822931 3.869237 5.417624 4.684068 2.977390 12 H 2.149330 5.467235 4.303569 4.953883 4.711416 13 H 1.088757 5.898853 2.497949 4.299711 5.406138 14 H 4.074091 4.896092 5.892894 5.470472 3.929251 15 S 5.326450 3.546201 6.527387 5.133009 2.670968 16 O 5.173594 1.977912 5.891279 4.065974 1.432148 17 O 5.661212 4.094431 6.735703 5.343205 3.096292 18 H 4.223933 4.170245 5.854361 5.179121 3.499278 19 H 4.775732 1.814750 4.948502 2.896005 1.112498 11 12 13 14 15 11 C 0.000000 12 H 2.735722 0.000000 13 H 4.691103 2.473729 0.000000 14 H 1.105662 2.535521 4.777656 0.000000 15 S 1.856789 4.541571 6.296922 2.432307 0.000000 16 O 2.615743 5.002547 6.238688 3.585399 1.684827 17 O 2.731178 5.013686 6.601725 2.926972 1.462320 18 H 1.110612 3.004533 5.023944 1.777723 2.389109 19 H 3.561332 5.247057 5.838555 4.332343 2.963685 16 17 18 19 16 O 0.000000 17 O 2.572523 0.000000 18 H 2.925138 3.588471 0.000000 19 H 2.060303 2.843572 4.291878 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): 2.2332975 0.6957678 0.5871283 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 341.1454838578 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000453 -0.000031 0.000161 Rot= 1.000000 0.000172 -0.000028 0.000040 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) = -0.752719174741E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 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=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=8.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.37D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.58D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.45D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-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 -0.003528731 -0.000611191 -0.000801076 2 6 -0.002360686 0.000825073 -0.000319695 3 6 -0.002307846 0.001230680 0.000739337 4 6 -0.003189823 0.001152342 0.000837356 5 6 -0.004589699 -0.000208920 0.000141994 6 6 -0.004640613 -0.000510724 -0.000892311 7 1 0.000107781 0.000280354 0.000004429 8 1 -0.000243791 -0.000148282 -0.000095737 9 1 -0.000127524 0.000065501 -0.000059094 10 6 0.000526554 0.004061640 0.000671033 11 6 -0.000309804 -0.002793928 0.001901029 12 1 -0.000462829 -0.000014486 0.000024308 13 1 -0.000403083 -0.000073227 -0.000135099 14 1 0.000061456 -0.000078960 0.000421232 15 16 0.014014843 -0.001766372 -0.001564975 16 8 0.004625269 0.000884841 0.000095055 17 8 0.002778635 -0.002108664 -0.001255873 18 1 0.000055482 -0.000630619 0.000301179 19 1 -0.000005593 0.000444941 -0.000013091 ------------------------------------------------------------------- Cartesian Forces: Max 0.014014843 RMS 0.002482479 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 = 0.000000396 at pt 33 Maximum DWI gradient std dev = 0.002907964 at pt 73 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 = 0.35110 NET REACTION COORDINATE UP TO THIS POINT = 5.71137 # 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 3.161896 0.595441 0.207342 2 6 0 1.996635 1.350642 0.081940 3 6 0 0.746933 0.732800 -0.115639 4 6 0 0.663118 -0.665658 -0.187319 5 6 0 1.851836 -1.420297 -0.074479 6 6 0 3.086543 -0.800559 0.126142 7 1 0 -0.302459 2.489111 -0.860385 8 1 0 4.119801 1.086111 0.366996 9 1 0 2.054151 2.437346 0.142925 10 6 0 -0.465444 1.625202 -0.180638 11 6 0 -0.640891 -1.362537 -0.410545 12 1 0 1.804830 -2.506164 -0.137208 13 1 0 3.989481 -1.401565 0.221261 14 1 0 -0.682255 -2.301009 0.174730 15 16 0 -2.188240 -0.415367 -0.080966 16 8 0 -1.645129 1.039502 -0.736345 17 8 0 -2.386099 -0.259793 1.359600 18 1 0 -0.705766 -1.655900 -1.480314 19 1 0 -0.718356 1.999259 0.835858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394233 0.000000 3 C 2.440334 1.408021 0.000000 4 C 2.826662 2.432331 1.402800 0.000000 5 C 2.420512 2.779124 2.420399 1.412537 0.000000 6 C 1.400388 2.411953 2.807744 2.447334 1.396004 7 H 4.089961 2.733116 2.177269 3.367184 4.532340 8 H 1.088039 2.158486 3.425493 3.914667 3.408907 9 H 2.150317 1.089933 2.163598 3.416529 3.869057 10 C 3.790585 2.491218 1.506806 2.553770 3.828331 11 C 4.321649 3.815813 2.530506 1.495296 2.515942 12 H 3.402983 3.867785 3.407418 2.166444 1.088693 13 H 2.161741 3.400806 3.896554 3.431207 2.158087 14 H 4.813313 4.529858 3.366138 2.148367 2.694322 15 S 5.452413 4.545162 3.151940 2.864297 4.163188 16 O 4.918864 3.745511 2.490242 2.921816 4.326366 17 O 5.730565 4.840896 3.602424 3.443169 4.622061 18 H 4.782837 4.333925 3.111038 2.127501 2.928004 19 H 4.173977 2.891413 2.157854 3.171300 4.373552 6 7 8 9 10 6 C 0.000000 7 H 4.824987 0.000000 8 H 2.164522 4.799089 0.000000 9 H 3.398550 2.561820 2.478498 0.000000 10 C 4.312198 1.111287 4.649193 2.666952 0.000000 11 C 3.807574 3.892568 5.409680 4.691343 3.001704 12 H 2.149705 5.469591 4.303225 4.957714 4.714257 13 H 1.088830 5.893052 2.495346 4.299869 5.400852 14 H 4.056790 4.915380 5.879565 5.471831 3.948218 15 S 5.292882 3.549599 6.499729 5.117224 2.672430 16 O 5.149605 1.979777 5.869749 4.051143 1.429515 17 O 5.635926 4.101995 6.717399 5.335792 3.100718 18 H 4.206415 4.210474 5.849554 5.196799 3.537308 19 H 4.777021 1.813882 4.945849 2.891171 1.112270 11 12 13 14 15 11 C 0.000000 12 H 2.713696 0.000000 13 H 4.673440 2.474133 0.000000 14 H 1.106791 2.514952 4.757759 0.000000 15 S 1.843921 4.507683 6.263238 2.426730 0.000000 16 O 2.623820 4.983265 6.214873 3.593911 1.685566 17 O 2.719413 4.985028 6.576281 2.910939 1.462388 18 H 1.111160 2.971528 5.000539 1.776483 2.386384 19 H 3.586250 5.254727 5.840124 4.350942 2.971790 16 17 18 19 16 O 0.000000 17 O 2.574915 0.000000 18 H 2.949760 3.582980 0.000000 19 H 2.062005 2.856394 4.327239 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): 2.2218733 0.7034815 0.5913650 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 341.5267046906 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000438 -0.000106 0.000238 Rot= 1.000000 0.000229 -0.000033 0.000039 Ang= 0.03 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) = -0.765599839432E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9978 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=1.26D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=8.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.37D-07 Max=4.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.64D-08 Max=8.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.46D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.06D-09 Max=3.30D-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 -0.002254211 -0.000554246 -0.000673916 2 6 -0.001447597 0.000518515 -0.000072410 3 6 -0.001606541 0.001004460 0.000790610 4 6 -0.002099136 0.000925347 0.000643490 5 6 -0.003045739 -0.000093116 0.000215426 6 6 -0.003005489 -0.000503274 -0.000569206 7 1 0.000052739 0.000183727 0.000005596 8 1 -0.000151075 -0.000117191 -0.000101342 9 1 -0.000058476 0.000037169 -0.000025918 10 6 0.000068334 0.002755531 0.000485148 11 6 -0.000021952 -0.002184067 0.001460470 12 1 -0.000320302 -0.000004543 0.000028616 13 1 -0.000266366 -0.000067443 -0.000089015 14 1 0.000047580 0.000022948 0.000366327 15 16 0.008387997 -0.000644581 -0.001764934 16 8 0.002627881 0.000717399 -0.000155831 17 8 0.003066587 -0.001780655 -0.000847296 18 1 0.000076103 -0.000509188 0.000321241 19 1 -0.000050338 0.000293208 -0.000017057 ------------------------------------------------------------------- Cartesian Forces: Max 0.008387997 RMS 0.001607431 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 = 0.000000220 at pt 28 Maximum DWI gradient std dev = 0.005990184 at pt 14 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 = 0.35083 NET REACTION COORDINATE UP TO THIS POINT = 6.06219 # 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 3.150820 0.592249 0.203437 2 6 0 1.989424 1.353047 0.082126 3 6 0 0.738408 0.738230 -0.110783 4 6 0 0.652445 -0.660599 -0.183432 5 6 0 1.836339 -1.420608 -0.072894 6 6 0 3.071633 -0.803527 0.123244 7 1 0 -0.299778 2.500659 -0.859770 8 1 0 4.111510 1.078858 0.359438 9 1 0 2.051175 2.439533 0.142211 10 6 0 -0.465952 1.639004 -0.177994 11 6 0 -0.641179 -1.373383 -0.401740 12 1 0 1.784911 -2.506389 -0.134790 13 1 0 3.973728 -1.406275 0.215720 14 1 0 -0.679687 -2.300520 0.203666 15 16 0 -2.173243 -0.416004 -0.085409 16 8 0 -1.636244 1.042663 -0.737677 17 8 0 -2.370829 -0.267636 1.356305 18 1 0 -0.700592 -1.692708 -1.464456 19 1 0 -0.723113 2.016901 0.835712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.437166 1.407215 0.000000 4 C 2.821555 2.431625 1.403349 0.000000 5 C 2.419878 2.782198 2.422286 1.411183 0.000000 6 C 1.400319 2.413230 2.806372 2.442733 1.394707 7 H 4.084001 2.728484 2.178294 3.370121 4.534148 8 H 1.088140 2.157621 3.422711 3.909673 3.407439 9 H 2.150681 1.089897 2.163746 3.416622 3.872094 10 C 3.784472 2.485619 1.505454 2.557149 3.830510 11 C 4.313839 3.819375 2.539060 1.493045 2.499694 12 H 3.403184 3.870933 3.409295 2.166053 1.088759 13 H 2.161348 3.401349 3.895229 3.427284 2.156834 14 H 4.800093 4.526309 3.368067 2.147967 2.679761 15 S 5.426385 4.526081 3.132190 2.837948 4.133538 16 O 4.899445 3.730132 2.474803 2.906267 4.309116 17 O 5.705885 4.823065 3.582104 3.415465 4.590449 18 H 4.778731 4.347957 3.132509 2.130019 2.906287 19 H 4.175735 2.892482 2.160300 3.178021 4.380962 6 7 8 9 10 6 C 0.000000 7 H 4.821864 0.000000 8 H 2.163448 4.792436 0.000000 9 H 3.399873 2.556303 2.478629 0.000000 10 C 4.309432 1.111253 4.642817 2.660697 0.000000 11 C 3.792798 3.915935 5.401938 4.699254 3.025763 12 H 2.149877 5.471933 4.302478 4.960823 4.717258 13 H 1.088868 5.889284 2.493096 4.300216 5.398101 14 H 4.039784 4.932195 5.865154 5.470785 3.963735 15 S 5.263310 3.551962 6.475386 5.104079 2.673289 16 O 5.129689 1.981616 5.851636 4.040113 1.427744 17 O 5.606069 4.106543 6.695335 5.325121 3.101275 18 H 4.188211 4.255657 5.845040 5.218143 3.579154 19 H 4.781477 1.813256 4.947761 2.890716 1.111998 11 12 13 14 15 11 C 0.000000 12 H 2.690888 0.000000 13 H 4.656148 2.474677 0.000000 14 H 1.107963 2.496232 4.738575 0.000000 15 S 1.834083 4.476508 6.233504 2.421915 0.000000 16 O 2.634443 4.966240 6.195003 3.602500 1.685685 17 O 2.702793 4.950309 6.546056 2.884642 1.462734 18 H 1.111244 2.933908 4.975370 1.775529 2.387560 19 H 3.609990 5.262338 5.844899 4.363656 2.978316 16 17 18 19 16 O 0.000000 17 O 2.577064 0.000000 18 H 2.980924 3.574523 0.000000 19 H 2.063613 2.864453 4.364914 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): 2.2105472 0.7110001 0.5954081 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 341.8839093176 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000433 -0.000171 0.000368 Rot= 1.000000 0.000289 -0.000040 0.000037 Ang= 0.03 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) = -0.773784900342E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9977 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=1.26D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.80D-04 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.36D-07 Max=4.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.67D-08 Max=8.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.47D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.21D-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 -0.001166553 -0.000377669 -0.000485231 2 6 -0.000750894 0.000212743 0.000094347 3 6 -0.000946019 0.000620502 0.000639590 4 6 -0.001185758 0.000548751 0.000483496 5 6 -0.001656926 -0.000008304 0.000243588 6 6 -0.001569791 -0.000360991 -0.000323990 7 1 0.000018312 0.000099247 0.000017975 8 1 -0.000079488 -0.000071937 -0.000085877 9 1 -0.000022668 0.000010527 0.000003442 10 6 -0.000178030 0.001471067 0.000316594 11 6 -0.000022060 -0.001333788 0.001020009 12 1 -0.000178890 0.000002714 0.000031240 13 1 -0.000143339 -0.000046927 -0.000054764 14 1 0.000009339 0.000127900 0.000240379 15 16 0.003941720 0.000031491 -0.001658407 16 8 0.001092218 0.000544691 -0.000323300 17 8 0.002832060 -0.001300109 -0.000489466 18 1 0.000069691 -0.000311535 0.000341804 19 1 -0.000062926 0.000141629 -0.000011428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941720 RMS 0.000906565 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 = 0.000000183 at pt 18 Maximum DWI gradient std dev = 0.015703221 at pt 74 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 = 0.34995 NET REACTION COORDINATE UP TO THIS POINT = 6.41214 # 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 3.141643 0.588987 0.198818 2 6 0 1.982987 1.354383 0.083771 3 6 0 0.730025 0.743066 -0.104498 4 6 0 0.642759 -0.656073 -0.178138 5 6 0 1.822851 -1.420661 -0.069904 6 6 0 3.059336 -0.806652 0.120311 7 1 0 -0.298475 2.511145 -0.856323 8 1 0 4.104912 1.072430 0.349256 9 1 0 2.048748 2.440598 0.144049 10 6 0 -0.468554 1.650208 -0.174786 11 6 0 -0.642103 -1.383053 -0.391424 12 1 0 1.767136 -2.506412 -0.130176 13 1 0 3.960628 -1.411108 0.209402 14 1 0 -0.680133 -2.294854 0.239075 15 16 0 -2.162460 -0.414975 -0.092001 16 8 0 -1.630999 1.046676 -0.741137 17 8 0 -2.347788 -0.276669 1.353158 18 1 0 -0.693965 -1.732732 -1.444555 19 1 0 -0.731620 2.029051 0.836809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393395 0.000000 3 C 2.435496 1.406793 0.000000 4 C 2.817214 2.430379 1.403791 0.000000 5 C 2.418700 2.783906 2.424290 1.410294 0.000000 6 C 1.400267 2.414526 2.806751 2.439588 1.393586 7 H 4.079512 2.725241 2.179255 3.372999 4.536252 8 H 1.088226 2.156976 3.421145 3.905428 3.405730 9 H 2.150787 1.089872 2.163890 3.416136 3.873775 10 C 3.781440 2.482825 1.504805 2.560070 3.832986 11 C 4.307443 3.822364 2.546654 1.491597 2.486120 12 H 3.402794 3.872739 3.411065 2.165705 1.088849 13 H 2.161303 3.402174 3.895613 3.424693 2.155967 14 H 4.787915 4.520316 3.366830 2.147024 2.669197 15 S 5.406110 4.510682 3.115716 2.816878 4.110305 16 O 4.885806 3.719684 2.464127 2.895910 4.297370 17 O 5.675889 4.798675 3.554934 3.381151 4.552807 18 H 4.775243 4.362583 3.154849 2.133035 2.884687 19 H 4.181266 2.896780 2.162457 3.182597 4.387251 6 7 8 9 10 6 C 0.000000 7 H 4.820423 0.000000 8 H 2.162544 4.786766 0.000000 9 H 3.400954 2.552483 2.478267 0.000000 10 C 4.309205 1.111140 4.639508 2.657664 0.000000 11 C 3.780841 3.936876 5.395568 4.706137 3.045936 12 H 2.149816 5.474478 4.301530 4.962602 4.719936 13 H 1.088868 5.887257 2.491654 4.300605 5.397862 14 H 4.026472 4.944005 5.852127 5.466290 3.972349 15 S 5.240767 3.552577 6.456549 5.093554 2.672293 16 O 5.116264 1.983320 5.838689 4.033250 1.426984 17 O 5.571156 4.105289 6.668225 5.308014 3.094994 18 H 4.170575 4.302664 5.840882 5.240498 3.620415 19 H 4.788103 1.812932 4.954278 2.894777 1.111777 11 12 13 14 15 11 C 0.000000 12 H 2.671071 0.000000 13 H 4.641866 2.475159 0.000000 14 H 1.109214 2.483994 4.724251 0.000000 15 S 1.827106 4.451662 6.210905 2.416785 0.000000 16 O 2.646469 4.954294 6.181466 3.609817 1.685304 17 O 2.678995 4.909647 6.510856 2.845228 1.463544 18 H 1.110878 2.895374 4.950177 1.775044 2.392146 19 H 3.627537 5.267758 5.851968 4.365328 2.980479 16 17 18 19 16 O 0.000000 17 O 2.578973 0.000000 18 H 3.016278 3.561242 0.000000 19 H 2.064910 2.862684 4.399665 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): 2.2009191 0.7178539 0.5990978 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 342.2152021905 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000431 -0.000223 0.000538 Rot= 1.000000 0.000316 -0.000047 0.000028 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778139914051E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 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=1.26D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.77D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.33D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.63D-08 Max=8.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.46D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=3.07D-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 -0.000424626 -0.000139490 -0.000251587 2 6 -0.000309613 0.000021218 0.000129028 3 6 -0.000406504 0.000205980 0.000361612 4 6 -0.000488394 0.000137195 0.000289980 5 6 -0.000588510 0.000003722 0.000206223 6 6 -0.000541700 -0.000144637 -0.000159155 7 1 0.000001603 0.000036882 0.000030791 8 1 -0.000036660 -0.000026940 -0.000050861 9 1 -0.000012454 -0.000003801 0.000014403 10 6 -0.000202798 0.000457791 0.000200129 11 6 -0.000053804 -0.000635218 0.000422424 12 1 -0.000061820 0.000003678 0.000027906 13 1 -0.000051679 -0.000016646 -0.000031756 14 1 -0.000019749 0.000189641 0.000042461 15 16 0.001118893 0.000245663 -0.000985406 16 8 0.000228540 0.000304276 -0.000329870 17 8 0.001851340 -0.000581315 -0.000241815 18 1 0.000044888 -0.000083374 0.000326167 19 1 -0.000046954 0.000025376 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851340 RMS 0.000401600 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 = 0.000000222 at pt 13 Maximum DWI gradient std dev = 0.047865875 at pt 74 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 = 0.34849 NET REACTION COORDINATE UP TO THIS POINT = 6.76064 # OF POINTS ALONG THE PATH = 20 # 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 3.134105 0.587357 0.194143 2 6 0 1.975703 1.354221 0.087651 3 6 0 0.721669 0.744467 -0.096722 4 6 0 0.635030 -0.654995 -0.171896 5 6 0 1.813558 -1.421315 -0.064919 6 6 0 3.051046 -0.808262 0.117451 7 1 0 -0.299603 2.520798 -0.841835 8 1 0 4.098895 1.070048 0.337364 9 1 0 2.043012 2.440231 0.149797 10 6 0 -0.474366 1.654781 -0.168269 11 6 0 -0.644257 -1.390395 -0.385601 12 1 0 1.755820 -2.507180 -0.122140 13 1 0 3.952567 -1.413022 0.201830 14 1 0 -0.685411 -2.289711 0.263592 15 16 0 -2.156698 -0.412932 -0.098974 16 8 0 -1.628975 1.049648 -0.749212 17 8 0 -2.316069 -0.279001 1.350976 18 1 0 -0.687684 -1.761893 -1.430666 19 1 0 -0.746495 2.025613 0.843939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.434981 1.406554 0.000000 4 C 2.814746 2.429346 1.404156 0.000000 5 C 2.417793 2.784452 2.425664 1.409829 0.000000 6 C 1.400191 2.415282 2.807639 2.438102 1.393007 7 H 4.074529 2.720636 2.180261 3.377576 4.539747 8 H 1.088267 2.156631 3.420540 3.903009 3.404628 9 H 2.150719 1.089867 2.163871 3.415601 3.874312 10 C 3.780449 2.481667 1.504756 2.562390 3.835055 11 C 4.303907 3.823751 2.550851 1.490992 2.478840 12 H 3.402332 3.873342 3.412232 2.165464 1.088903 13 H 2.161355 3.402743 3.896485 3.423496 2.155593 14 H 4.782368 4.515609 3.363917 2.146045 2.665873 15 S 5.392503 4.498266 3.102350 2.803151 4.096454 16 O 4.877556 3.713059 2.458537 2.892200 4.292430 17 O 5.638549 4.762637 3.517267 3.342080 4.512589 18 H 4.771273 4.371394 3.169783 2.135251 2.870100 19 H 4.189256 2.903980 2.163720 3.182168 4.388759 6 7 8 9 10 6 C 0.000000 7 H 4.819721 0.000000 8 H 2.162036 4.779327 0.000000 9 H 3.401454 2.545127 2.477749 0.000000 10 C 4.310075 1.110954 4.638135 2.656180 0.000000 11 C 3.774546 3.952767 5.392026 4.709752 3.057645 12 H 2.149729 5.479351 4.300896 4.963195 4.722052 13 H 1.088850 5.886010 2.491067 4.300775 5.398715 14 H 4.022084 4.950940 5.846624 5.461648 3.973671 15 S 5.227209 3.550692 6.443762 5.083305 2.666548 16 O 5.109357 1.984966 5.830057 4.028080 1.427166 17 O 5.532416 4.088206 6.633183 5.276234 3.072375 18 H 4.157424 4.340365 5.835852 5.254752 3.648673 19 H 4.793740 1.812941 4.964628 2.904322 1.111817 11 12 13 14 15 11 C 0.000000 12 H 2.660261 0.000000 13 H 4.634261 2.475447 0.000000 14 H 1.109916 2.481066 4.720512 0.000000 15 S 1.823477 4.437816 6.197885 2.412144 0.000000 16 O 2.656255 4.949857 6.174369 3.614886 1.685361 17 O 2.654403 4.869819 6.473201 2.807918 1.464818 18 H 1.109981 2.870262 4.931398 1.774572 2.398145 19 H 3.631987 5.266982 5.858130 4.354602 2.970566 16 17 18 19 16 O 0.000000 17 O 2.578409 0.000000 18 H 3.042231 3.547977 0.000000 19 H 2.066255 2.834060 4.418426 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): 2.1950084 0.7236195 0.6025938 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 342.5398598643 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000487 -0.000246 0.000585 Rot= 1.000000 0.000126 -0.000043 -0.000006 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) = -0.779581197953E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9977 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=1.26D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=6.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=8.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.28D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.52D-08 Max=8.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.98D-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 -0.000069034 0.000010753 -0.000015341 2 6 -0.000053819 -0.000018186 0.000048302 3 6 -0.000056614 -0.000005647 0.000063871 4 6 -0.000055492 -0.000040710 0.000017094 5 6 -0.000025397 -0.000002393 0.000033467 6 6 -0.000055083 -0.000001311 -0.000012691 7 1 -0.000016565 -0.000020397 0.000033082 8 1 -0.000019055 -0.000003464 -0.000007155 9 1 -0.000005079 -0.000003628 0.000006118 10 6 -0.000096218 -0.000012273 0.000075307 11 6 -0.000009165 -0.000157712 -0.000117364 12 1 0.000000214 0.000002941 0.000004488 13 1 -0.000009705 0.000002591 -0.000004322 14 1 -0.000011638 0.000086981 -0.000070929 15 16 0.000069641 -0.000010939 0.000101149 16 8 0.000058710 0.000011384 -0.000099061 17 8 0.000359893 0.000142228 -0.000161928 18 1 0.000008085 0.000044458 0.000130798 19 1 -0.000013677 -0.000024674 -0.000024886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359893 RMS 0.000075172 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 = 0.000000163 at pt 15 Maximum DWI gradient std dev = 0.176258949 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.134287 0.587374 0.194162 2 6 0 1.975926 1.354231 0.087521 3 6 0 0.721892 0.744475 -0.096886 4 6 0 0.635220 -0.654985 -0.171992 5 6 0 1.813776 -1.421286 -0.065048 6 6 0 3.051233 -0.808245 0.117418 7 1 0 -0.299515 2.520431 -0.842522 8 1 0 4.099035 1.070057 0.337506 9 1 0 2.043243 2.440241 0.149612 10 6 0 -0.474141 1.654789 -0.168507 11 6 0 -0.644141 -1.390299 -0.385518 12 1 0 1.756071 -2.507145 -0.122329 13 1 0 3.952733 -1.413013 0.201839 14 1 0 -0.685334 -2.289499 0.263441 15 16 0 -2.156772 -0.412979 -0.098812 16 8 0 -1.628997 1.049690 -0.748778 17 8 0 -2.317162 -0.279145 1.350809 18 1 0 -0.687759 -1.761543 -1.430373 19 1 0 -0.745945 2.026134 0.843524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393284 0.000000 3 C 2.434962 1.406559 0.000000 4 C 2.814758 2.429360 1.404152 0.000000 5 C 2.417779 2.784433 2.425644 1.409840 0.000000 6 C 1.400193 2.415260 2.807614 2.438107 1.392987 7 H 4.074607 2.720779 2.180198 3.377366 4.539559 8 H 1.088241 2.156580 3.420496 3.902995 3.404592 9 H 2.150692 1.089864 2.163874 3.415609 3.874290 10 C 3.780431 2.481676 1.504758 2.562372 3.835037 11 C 4.303921 3.823737 2.550807 1.490987 2.478915 12 H 3.402307 3.873318 3.412214 2.165472 1.088898 13 H 2.161356 3.402715 3.896450 3.423485 2.155559 14 H 4.782332 4.515531 3.363795 2.145949 2.665942 15 S 5.392759 4.498550 3.102646 2.803416 4.096715 16 O 4.877678 3.713167 2.458617 2.892279 4.292540 17 O 5.639768 4.763866 3.518447 3.343162 4.513732 18 H 4.771222 4.371186 3.169453 2.135010 2.870116 19 H 4.189021 2.903718 2.163693 3.182340 4.388893 6 7 8 9 10 6 C 0.000000 7 H 4.819656 0.000000 8 H 2.162024 4.779466 0.000000 9 H 3.401432 2.545443 2.477698 0.000000 10 C 4.310053 1.110912 4.638092 2.656192 0.000000 11 C 3.774589 3.952395 5.392016 4.709717 3.057541 12 H 2.149694 5.479108 4.300849 4.963169 4.722041 13 H 1.088840 5.885939 2.491073 4.300749 5.398683 14 H 4.022110 4.950498 5.846562 5.461550 3.973486 15 S 5.227457 3.550690 6.443981 5.083572 2.666791 16 O 5.109479 1.984789 5.830161 4.028161 1.427078 17 O 5.533612 4.088915 6.634358 5.277411 3.073296 18 H 4.157463 4.339539 5.835816 5.254495 3.648186 19 H 4.793694 1.812838 4.964269 2.903888 1.111747 11 12 13 14 15 11 C 0.000000 12 H 2.660382 0.000000 13 H 4.634302 2.475386 0.000000 14 H 1.109687 2.481259 4.720560 0.000000 15 S 1.823569 4.438065 6.198105 2.411988 0.000000 16 O 2.656208 4.949969 6.174486 3.614591 1.685350 17 O 2.654899 4.870866 6.474362 2.808336 1.464594 18 H 1.109706 2.870402 4.931506 1.774190 2.397849 19 H 3.632206 5.267217 5.858077 4.354866 2.971146 16 17 18 19 16 O 0.000000 17 O 2.578301 0.000000 18 H 3.041962 3.547876 0.000000 19 H 2.066071 2.835555 4.418200 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): 2.1952141 0.7234874 0.6024892 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 342.5339953627 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000015 0.000009 -0.000012 Rot= 1.000000 0.000004 0.000000 0.000001 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) = -0.779569591448E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9977 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 Calling FoFJK, ICntrl= 2127 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 -0.000060774 0.000001127 -0.000020025 2 6 -0.000073342 -0.000007408 0.000049596 3 6 -0.000068621 -0.000014992 0.000066641 4 6 -0.000048219 -0.000018274 0.000032548 5 6 -0.000048238 -0.000011709 0.000035130 6 6 -0.000048350 0.000001320 -0.000012440 7 1 -0.000003572 0.000006340 0.000018322 8 1 -0.000004888 0.000000930 -0.000006048 9 1 -0.000006828 -0.000000715 0.000006412 10 6 -0.000072772 -0.000016347 0.000085107 11 6 -0.000020639 -0.000044445 -0.000039675 12 1 -0.000003628 -0.000001081 0.000004518 13 1 -0.000003290 0.000000913 -0.000003806 14 1 -0.000004063 -0.000003250 -0.000002704 15 16 0.000077325 0.000004579 -0.000078949 16 8 0.000020524 -0.000014850 -0.000137727 17 8 0.000381562 0.000135846 -0.000003392 18 1 0.000002437 -0.000004418 -0.000002850 19 1 -0.000014625 -0.000013564 0.000009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381562 RMS 0.000065575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0004949754 Magnitude of analytic gradient = 0.0004950833 Magnitude of difference = 0.0000006348 Angle between gradients (degrees)= 0.0724 Pt 21 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000201 at pt 29 Maximum DWI gradient std dev = 0.181709709 at pt 66 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.33190 NET REACTION COORDINATE UP TO THIS POINT = 7.09254 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001304 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 3.263632 0.604049 0.223745 2 6 0 2.098600 1.343699 0.097287 3 6 0 0.841050 0.712895 -0.099630 4 6 0 0.772656 -0.688611 -0.212591 5 6 0 1.984363 -1.423136 -0.068651 6 6 0 3.200568 -0.798830 0.150519 7 1 0 -0.317894 2.428485 -0.865148 8 1 0 4.219503 1.099609 0.377618 9 1 0 2.150054 2.431318 0.158392 10 6 0 -0.270364 1.664207 -0.091836 11 6 0 -0.417158 -1.464867 -0.518165 12 1 0 1.938905 -2.510303 -0.140028 13 1 0 4.111064 -1.387428 0.261525 14 1 0 -0.583102 -2.350403 0.073192 15 16 0 -2.436143 -0.333159 -0.059556 16 8 0 -1.974560 0.933035 -0.828318 17 8 0 -2.402696 -0.227557 1.390053 18 1 0 -0.616317 -1.614189 -1.568468 19 1 0 -0.759413 1.877955 0.860588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385775 0.000000 3 C 2.446492 1.420606 0.000000 4 C 2.840126 2.446310 1.407713 0.000000 5 C 2.414850 2.774159 2.422963 1.424247 0.000000 6 C 1.406203 2.409895 2.813398 2.457387 1.384539 7 H 4.164323 2.818242 2.207356 3.366217 4.557387 8 H 1.087634 2.153229 3.433840 3.927700 3.399890 9 H 2.140850 1.090549 2.175556 3.430569 3.864688 10 C 3.703060 2.398017 1.462975 2.576475 3.823090 11 C 4.287080 3.820453 2.549687 1.453137 2.443585 12 H 3.403883 3.864602 3.405278 2.164247 1.090455 13 H 2.164612 3.396474 3.903176 3.443559 2.152475 14 H 4.852712 4.564920 3.382583 2.163632 2.733464 15 S 5.783256 4.837390 3.440324 3.232052 4.552912 16 O 5.352917 4.197144 2.916694 3.249008 4.669230 17 O 5.844580 4.939813 3.691272 3.586627 4.775302 18 H 4.815248 4.346794 3.113956 2.150429 3.008237 19 H 4.267704 3.006044 2.200197 3.175879 4.391924 6 7 8 9 10 6 C 0.000000 7 H 4.881262 0.000000 8 H 2.166535 4.888594 0.000000 9 H 3.396689 2.671780 2.470653 0.000000 10 C 4.262940 1.088298 4.549512 2.551371 0.000000 11 C 3.738808 3.910044 5.373787 4.714717 3.161394 12 H 2.146008 5.478190 4.301226 4.955124 4.723317 13 H 1.089850 5.953675 2.492106 4.294067 5.351098 14 H 4.090173 4.877355 5.921172 5.508380 4.030153 15 S 5.659814 3.572483 6.822138 5.359387 2.946372 16 O 5.544315 2.232100 6.312562 4.497875 1.995320 17 O 5.767093 4.060405 6.829342 5.414252 3.212725 18 H 4.264779 4.114235 5.876828 5.196247 3.612203 19 H 4.832269 1.864454 5.062479 3.043729 1.091774 11 12 13 14 15 11 C 0.000000 12 H 2.605179 0.000000 13 H 4.595509 2.477976 0.000000 14 H 1.077690 2.536051 4.795622 0.000000 15 S 2.359531 4.887482 6.639314 2.742381 0.000000 16 O 2.876044 5.257902 6.603569 3.678293 1.551548 17 O 3.019039 5.138247 6.711776 3.090553 1.453835 18 H 1.079397 3.061474 5.074291 1.799489 2.688795 19 H 3.632156 5.247758 5.894332 4.304659 2.923544 16 17 18 19 16 O 0.000000 17 O 2.539969 0.000000 18 H 2.980100 3.723807 0.000000 19 H 2.285139 2.722846 4.256273 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): 2.1832395 0.6239754 0.5381683 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 334.3100569794 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.007460 -0.001316 -0.002592 Rot= 0.999997 -0.002340 0.000040 -0.000642 Ang= -0.28 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) = 0.419042766483E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0012 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.69D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.66D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.60D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.63D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.29D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.65D-08 Max=4.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.21D-09 Max=7.67D-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 -0.000687739 0.000104729 -0.000036416 2 6 -0.000904592 -0.000060567 0.000059847 3 6 -0.000964378 0.000155059 -0.000290000 4 6 -0.000447216 -0.000162497 -0.000039646 5 6 -0.000416012 0.000007382 -0.000044214 6 6 -0.000398648 0.000096215 -0.000109203 7 1 0.000049464 0.000034347 -0.000034366 8 1 -0.000068103 0.000024148 0.000001102 9 1 -0.000094574 -0.000006717 0.000027494 10 6 -0.059592209 -0.025639751 -0.025935621 11 6 -0.050421901 0.027834473 0.011545259 12 1 -0.000028407 0.000000605 0.000005131 13 1 -0.000030000 0.000014385 -0.000013016 14 1 -0.000034515 0.000012012 0.000024260 15 16 0.052469212 -0.028272087 -0.011187519 16 8 0.061660897 0.026171356 0.026174783 17 8 -0.000191941 -0.000366878 0.000028278 18 1 -0.000041968 -0.000026443 0.000036644 19 1 0.000142632 0.000080229 -0.000212798 ------------------------------------------------------------------- Cartesian Forces: Max 0.061660897 RMS 0.017363262 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 = 0.005404704 at pt 22 Maximum DWI gradient std dev = 1.869424832 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.264317 0.604012 0.223801 2 6 0 2.099632 1.343790 0.097159 3 6 0 0.841847 0.713024 -0.099300 4 6 0 0.772931 -0.688662 -0.212541 5 6 0 1.984865 -1.423132 -0.068599 6 6 0 3.200956 -0.798979 0.150623 7 1 0 -0.316901 2.429098 -0.863948 8 1 0 4.220323 1.099315 0.377647 9 1 0 2.151256 2.431424 0.158039 10 6 0 -0.271294 1.663726 -0.091839 11 6 0 -0.419472 -1.463099 -0.517728 12 1 0 1.939211 -2.510297 -0.140125 13 1 0 4.111457 -1.387598 0.261695 14 1 0 -0.582939 -2.350179 0.072762 15 16 0 -2.435977 -0.333619 -0.059827 16 8 0 -1.975593 0.932761 -0.828389 17 8 0 -2.402544 -0.227283 1.389947 18 1 0 -0.616143 -1.613708 -1.568544 19 1 0 -0.759904 1.876419 0.860841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385569 0.000000 3 C 2.446352 1.420735 0.000000 4 C 2.840494 2.446817 1.407941 0.000000 5 C 2.414914 2.774257 2.422931 1.424412 0.000000 6 C 1.406326 2.409820 2.813185 2.457512 1.384378 7 H 4.164043 2.818023 2.207327 3.366377 4.557453 8 H 1.087630 2.153084 3.433773 3.928065 3.399874 9 H 2.140716 1.090559 2.175701 3.431042 3.864796 10 C 3.704479 2.399869 1.463889 2.576568 3.823543 11 C 4.288720 3.821335 2.549807 1.454206 2.446252 12 H 3.404008 3.864715 3.405241 2.164210 1.090471 13 H 2.164622 3.396320 3.902983 3.443714 2.152382 14 H 4.852983 4.565325 3.382726 2.163428 2.733682 15 S 5.783852 4.838398 3.441097 3.232099 4.553126 16 O 5.354609 4.199172 2.918531 3.250026 4.670411 17 O 5.845020 4.940563 3.691626 3.586708 4.775643 18 H 4.815471 4.347045 3.114176 2.150345 3.008554 19 H 4.268395 3.007300 2.200220 3.175118 4.391430 6 7 8 9 10 6 C 0.000000 7 H 4.881102 0.000000 8 H 2.166603 4.888382 0.000000 9 H 3.396679 2.671378 2.470583 0.000000 10 C 4.263827 1.088131 4.551219 2.553536 0.000000 11 C 3.741022 3.908911 5.375440 4.715147 3.159172 12 H 2.145960 5.478282 4.301262 4.955246 4.723465 13 H 1.089871 5.953535 2.491993 4.293956 5.352015 14 H 4.090251 4.877468 5.921426 5.508795 4.029348 15 S 5.660023 3.573471 6.822830 5.360562 2.945549 16 O 5.545634 2.234177 6.314399 4.499990 1.995357 17 O 5.767319 4.060334 6.829859 5.415110 3.211515 18 H 4.264923 4.114642 5.877036 5.196410 3.611253 19 H 4.832244 1.864566 5.063598 3.045787 1.091594 11 12 13 14 15 11 C 0.000000 12 H 2.608177 0.000000 13 H 4.598099 2.478016 0.000000 14 H 1.078105 2.536178 4.795791 0.000000 15 S 2.356203 4.887396 6.639513 2.741869 0.000000 16 O 2.873703 5.258711 6.604886 3.678214 1.551244 17 O 3.016461 5.138492 6.712040 3.090732 1.454053 18 H 1.079619 3.061712 5.074554 1.799272 2.688243 19 H 3.628874 5.246945 5.894314 4.303083 2.922519 16 17 18 19 16 O 0.000000 17 O 2.539489 0.000000 18 H 2.980007 3.723717 0.000000 19 H 2.285145 2.720989 4.254829 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): 2.1840638 0.6237873 0.5380681 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 334.2984978733 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000038 -0.000006 0.000007 Rot= 1.000000 -0.000012 0.000000 0.000002 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) = 0.415541338853E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0012 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 Calling FoFJK, ICntrl= 2127 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 -0.000567662 -0.000063013 -0.000046912 2 6 -0.001311290 -0.000007266 0.000044428 3 6 -0.001392589 0.000167889 -0.000417763 4 6 -0.000817820 0.000056722 0.000017286 5 6 -0.000910300 -0.000084930 -0.000169558 6 6 -0.000288744 0.000217235 -0.000095244 7 1 -0.000081847 0.000021423 -0.000090831 8 1 -0.000058454 0.000021393 0.000004355 9 1 -0.000126589 -0.000014791 0.000022924 10 6 -0.058867606 -0.025872205 -0.025834146 11 6 -0.049541134 0.027706030 0.011641544 12 1 -0.000024405 0.000006195 0.000013332 13 1 -0.000038137 0.000010823 -0.000009851 14 1 -0.000147424 0.000176683 -0.000011171 15 16 0.052500307 -0.028562973 -0.010936913 16 8 0.061935279 0.026480684 0.026011554 17 8 -0.000191075 -0.000384117 -0.000058254 18 1 -0.000113980 0.000031578 0.000097235 19 1 0.000043469 0.000092639 -0.000182014 ------------------------------------------------------------------- Cartesian Forces: Max 0.061935279 RMS 0.017306020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0001107581 Magnitude of corrector gradient = 0.1237962971 Magnitude of analytic gradient = 0.1306575889 Magnitude of difference = 0.0310375269 Angle between gradients (degrees)= 13.6691 Pt 22 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005440750 at pt 22 Maximum DWI gradient std dev = 1.909300441 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.264771 0.603984 0.223838 2 6 0 2.100299 1.343851 0.097074 3 6 0 0.842356 0.713111 -0.099086 4 6 0 0.773099 -0.688691 -0.212506 5 6 0 1.985180 -1.423131 -0.068569 6 6 0 3.201214 -0.799074 0.150692 7 1 0 -0.316281 2.429503 -0.863173 8 1 0 4.220864 1.099120 0.377668 9 1 0 2.152035 2.431492 0.157805 10 6 0 -0.271732 1.663466 -0.091770 11 6 0 -0.420834 -1.462013 -0.517467 12 1 0 1.939412 -2.510291 -0.140186 13 1 0 4.111712 -1.387711 0.261808 14 1 0 -0.582876 -2.349979 0.072472 15 16 0 -2.435916 -0.333897 -0.059991 16 8 0 -1.976381 0.932539 -0.828489 17 8 0 -2.402444 -0.227104 1.389875 18 1 0 -0.616057 -1.613370 -1.568574 19 1 0 -0.760256 1.875409 0.861001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385449 0.000000 3 C 2.446279 1.420821 0.000000 4 C 2.840744 2.447146 1.408087 0.000000 5 C 2.414964 2.774326 2.422913 1.424521 0.000000 6 C 1.406400 2.409776 2.813059 2.457608 1.384291 7 H 4.163898 2.817902 2.207322 3.366489 4.557511 8 H 1.087630 2.153003 3.433746 3.928314 3.399877 9 H 2.140637 1.090562 2.175795 3.431345 3.864868 10 C 3.705261 2.400905 1.464384 2.576604 3.823777 11 C 4.289703 3.821864 2.549874 1.454821 2.447840 12 H 3.404085 3.864789 3.405222 2.164196 1.090477 13 H 2.164624 3.396226 3.902868 3.443826 2.152334 14 H 4.853163 4.565568 3.382786 2.163275 2.733834 15 S 5.784290 4.839086 3.441631 3.232170 4.553306 16 O 5.355839 4.200614 2.919838 3.250763 4.671255 17 O 5.845312 4.941045 3.691848 3.586748 4.775854 18 H 4.815622 4.347198 3.114302 2.150281 3.008760 19 H 4.268880 3.008141 2.200243 3.174618 4.391114 6 7 8 9 10 6 C 0.000000 7 H 4.881025 0.000000 8 H 2.166644 4.888281 0.000000 9 H 3.396672 2.671139 2.470548 0.000000 10 C 4.264299 1.088053 4.552172 2.554759 0.000000 11 C 3.742346 3.908241 5.376433 4.715403 3.157858 12 H 2.145931 5.478360 4.301284 4.955323 4.723531 13 H 1.089883 5.953471 2.491920 4.293886 5.352501 14 H 4.090325 4.877495 5.921600 5.509036 4.028837 15 S 5.660214 3.574120 6.823328 5.361353 2.945193 16 O 5.546600 2.235629 6.315727 4.501494 1.995704 17 O 5.767470 4.060279 6.830200 5.415663 3.210835 18 H 4.265034 4.114885 5.877182 5.196501 3.610701 19 H 4.832250 1.864647 5.064364 3.047154 1.091489 11 12 13 14 15 11 C 0.000000 12 H 2.609978 0.000000 13 H 4.599647 2.478038 0.000000 14 H 1.078318 2.536308 4.795931 0.000000 15 S 2.354249 4.887394 6.639692 2.741513 0.000000 16 O 2.872341 5.259303 6.605844 3.678112 1.551007 17 O 3.014919 5.138652 6.712210 3.090789 1.454179 18 H 1.079744 3.061891 5.074743 1.799091 2.687892 19 H 3.626813 5.246422 5.894323 4.301993 2.921831 16 17 18 19 16 O 0.000000 17 O 2.539181 0.000000 18 H 2.979909 3.723619 0.000000 19 H 2.285244 2.719752 4.253846 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): 2.1845659 0.6236544 0.5379947 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 334.2899222990 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000023 -0.000003 0.000005 Rot= 1.000000 -0.000008 0.000000 0.000001 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) = 0.413967458149E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0012 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 Calling FoFJK, ICntrl= 2127 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 -0.000501667 -0.000158392 -0.000054150 2 6 -0.001547415 0.000015984 0.000035195 3 6 -0.001630572 0.000169513 -0.000492947 4 6 -0.001023453 0.000191106 0.000054764 5 6 -0.001198236 -0.000129438 -0.000242259 6 6 -0.000233860 0.000283792 -0.000088786 7 1 -0.000159737 0.000005205 -0.000118066 8 1 -0.000053773 0.000019687 0.000006044 9 1 -0.000145126 -0.000018424 0.000020212 10 6 -0.058431395 -0.025984094 -0.025770577 11 6 -0.049012193 0.027631855 0.011688750 12 1 -0.000023075 0.000008223 0.000017784 13 1 -0.000042985 0.000007905 -0.000007992 14 1 -0.000216171 0.000260363 -0.000022012 15 16 0.052504214 -0.028728562 -0.010790673 16 8 0.062075702 0.026652648 0.025906821 17 8 -0.000189630 -0.000392579 -0.000107302 18 1 -0.000156460 0.000066456 0.000128543 19 1 -0.000014168 0.000098751 -0.000163350 ------------------------------------------------------------------- Cartesian Forces: Max 0.062075702 RMS 0.017268804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000440032 Magnitude of corrector gradient = 0.1272819746 Magnitude of analytic gradient = 0.1303766082 Magnitude of difference = 0.0198079331 Angle between gradients (degrees)= 8.7103 Pt 22 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005464110 at pt 22 Maximum DWI gradient std dev = 1.935596599 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.265066 0.603962 0.223861 2 6 0 2.100723 1.343892 0.097019 3 6 0 0.842679 0.713167 -0.098950 4 6 0 0.773202 -0.688705 -0.212482 5 6 0 1.985375 -1.423132 -0.068552 6 6 0 3.201382 -0.799134 0.150737 7 1 0 -0.315911 2.429754 -0.862679 8 1 0 4.221215 1.098994 0.377682 9 1 0 2.152532 2.431534 0.157652 10 6 0 -0.271941 1.663321 -0.091698 11 6 0 -0.421645 -1.461343 -0.517309 12 1 0 1.939542 -2.510287 -0.140224 13 1 0 4.111875 -1.387785 0.261881 14 1 0 -0.582860 -2.349822 0.072283 15 16 0 -2.435897 -0.334067 -0.060091 16 8 0 -1.976932 0.932380 -0.828575 17 8 0 -2.402379 -0.226988 1.389828 18 1 0 -0.616017 -1.613138 -1.568582 19 1 0 -0.760501 1.874759 0.861112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385380 0.000000 3 C 2.446240 1.420877 0.000000 4 C 2.840910 2.447356 1.408176 0.000000 5 C 2.415000 2.774372 2.422902 1.424592 0.000000 6 C 1.406443 2.409750 2.812984 2.457678 1.384245 7 H 4.163830 2.817843 2.207325 3.366557 4.557553 8 H 1.087630 2.152959 3.433737 3.928480 3.399886 9 H 2.140592 1.090563 2.175855 3.431537 3.864914 10 C 3.705703 2.401497 1.464659 2.576614 3.823900 11 C 4.290298 3.822183 2.549909 1.455181 2.448794 12 H 3.404133 3.864836 3.405212 2.164193 1.090479 13 H 2.164622 3.396170 3.902799 3.443903 2.152309 14 H 4.853282 4.565714 3.382807 2.163170 2.733938 15 S 5.784592 4.839541 3.441987 3.232230 4.553437 16 O 5.356680 4.201588 2.920722 3.251265 4.671825 17 O 5.845501 4.941351 3.691985 3.586767 4.775984 18 H 4.815722 4.347289 3.114370 2.150235 3.008892 19 H 4.269215 3.008698 2.200273 3.174303 4.390922 6 7 8 9 10 6 C 0.000000 7 H 4.880991 0.000000 8 H 2.166668 4.888244 0.000000 9 H 3.396668 2.671009 2.470532 0.000000 10 C 4.264556 1.088009 4.552718 2.555464 0.000000 11 C 3.743145 3.907825 5.377034 4.715555 3.157069 12 H 2.145914 5.478413 4.301299 4.955370 4.723560 13 H 1.089890 5.953447 2.491874 4.293843 5.352767 14 H 4.090388 4.877475 5.921717 5.509176 4.028508 15 S 5.660358 3.574520 6.823669 5.361870 2.945041 16 O 5.547263 2.236579 6.316633 4.502509 1.996061 17 O 5.767568 4.060223 6.830422 5.416015 3.210445 18 H 4.265113 4.115013 5.877279 5.196549 3.610368 19 H 4.832272 1.864708 5.064880 3.048051 1.091441 11 12 13 14 15 11 C 0.000000 12 H 2.611069 0.000000 13 H 4.600582 2.478050 0.000000 14 H 1.078426 2.536418 4.796039 0.000000 15 S 2.353085 4.887414 6.639827 2.741265 0.000000 16 O 2.871535 5.259710 6.606499 3.678020 1.550840 17 O 3.013986 5.138754 6.712318 3.090792 1.454254 18 H 1.079813 3.062019 5.074873 1.798955 2.687663 19 H 3.625527 5.246097 5.894346 4.301266 2.921383 16 17 18 19 16 O 0.000000 17 O 2.538986 0.000000 18 H 2.979826 3.723532 0.000000 19 H 2.285350 2.718942 4.253200 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): 2.1848750 0.6235650 0.5379443 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 334.2840218991 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000014 -0.000002 0.000003 Rot= 1.000000 -0.000005 0.000000 0.000001 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) = 0.413245821633E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0012 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 Calling FoFJK, ICntrl= 2127 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 -0.000466323 -0.000212068 -0.000059079 2 6 -0.001684958 0.000025028 0.000029707 3 6 -0.001765814 0.000171620 -0.000537012 4 6 -0.001139654 0.000270433 0.000078721 5 6 -0.001366423 -0.000150366 -0.000284624 6 6 -0.000207625 0.000319854 -0.000086151 7 1 -0.000205562 -0.000005724 -0.000133475 8 1 -0.000051530 0.000018673 0.000006933 9 1 -0.000156089 -0.000020281 0.000018609 10 6 -0.058170710 -0.026040839 -0.025723896 11 6 -0.048693062 0.027589662 0.011713035 12 1 -0.000022993 0.000009009 0.000020223 13 1 -0.000045899 0.000005701 -0.000006905 14 1 -0.000257792 0.000302788 -0.000023118 15 16 0.052500119 -0.028823733 -0.010704570 16 8 0.062149060 0.026749312 0.025840937 17 8 -0.000188322 -0.000396767 -0.000135506 18 1 -0.000181734 0.000087202 0.000143702 19 1 -0.000044689 0.000100495 -0.000157531 ------------------------------------------------------------------- Cartesian Forces: Max 0.062149060 RMS 0.017244944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000175151 Magnitude of corrector gradient = 0.1288168967 Magnitude of analytic gradient = 0.1301964725 Magnitude of difference = 0.0126019921 Angle between gradients (degrees)= 5.5441 Pt 22 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005478880 at pt 23 Maximum DWI gradient std dev = 1.952317703 at pt 1 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 = 0.34625 NET REACTION COORDINATE UP TO THIS POINT = 0.34625 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 4 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 3.264251 0.603783 0.223767 2 6 0 2.098591 1.343821 0.097107 3 6 0 0.840663 0.713237 -0.099636 4 6 0 0.772039 -0.688378 -0.212404 5 6 0 1.983801 -1.423226 -0.068853 6 6 0 3.200930 -0.798779 0.150592 7 1 0 -0.318898 2.429008 -0.864679 8 1 0 4.220165 1.099350 0.377739 9 1 0 2.150151 2.431280 0.158025 10 6 0 -0.298395 1.651015 -0.103896 11 6 0 -0.442029 -1.449748 -0.512004 12 1 0 1.939033 -2.510223 -0.139962 13 1 0 4.111121 -1.387697 0.261710 14 1 0 -0.585988 -2.347146 0.072788 15 16 0 -2.426526 -0.338960 -0.061674 16 8 0 -1.953362 0.942490 -0.819322 17 8 0 -2.402585 -0.227398 1.389790 18 1 0 -0.618155 -1.612321 -1.567232 19 1 0 -0.760880 1.876606 0.859400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386528 0.000000 3 C 2.447518 1.420819 0.000000 4 C 2.840959 2.446501 1.407818 0.000000 5 C 2.415356 2.774395 2.423260 1.424421 0.000000 6 C 1.405896 2.410134 2.814190 2.458346 1.385458 7 H 4.165947 2.819028 2.207656 3.366556 4.558012 8 H 1.087689 2.153973 3.434822 3.928590 3.400612 9 H 2.141327 1.090384 2.175504 3.430550 3.864759 10 C 3.727801 2.424935 1.475431 2.574949 3.828917 11 C 4.300565 3.824891 2.548304 1.464038 2.466118 12 H 3.403753 3.864624 3.405692 2.164773 1.090240 13 H 2.164399 3.396846 3.903894 3.444314 2.153143 14 H 4.853361 4.564076 3.380977 2.162657 2.734503 15 S 5.775394 4.830491 3.432650 3.221122 4.541659 16 O 5.331626 4.173635 2.894319 3.233556 4.654145 17 O 5.844955 4.939670 3.690778 3.585773 4.774728 18 H 4.815793 4.346206 3.112910 2.149853 3.008499 19 H 4.269166 3.006912 2.199572 3.174547 4.391334 6 7 8 9 10 6 C 0.000000 7 H 4.882476 0.000000 8 H 2.166409 4.890265 0.000000 9 H 3.396685 2.672477 2.471289 0.000000 10 C 4.279197 1.088341 4.577520 2.583175 0.000000 11 C 3.759514 3.896702 5.387541 4.714946 3.130801 12 H 2.146124 5.479003 4.301232 4.954979 4.724752 13 H 1.089780 5.954919 2.492139 4.294268 5.367613 14 H 4.091973 4.874610 5.922030 5.507002 4.012383 15 S 5.650199 3.570512 6.814714 5.354294 2.913885 16 O 5.526253 2.209811 6.290469 4.473312 1.937204 17 O 5.767276 4.059665 6.829739 5.414168 3.191732 18 H 4.265932 4.112843 5.877535 5.195261 3.590677 19 H 4.832808 1.863584 5.064280 3.045273 1.092118 11 12 13 14 15 11 C 0.000000 12 H 2.632961 0.000000 13 H 4.618838 2.477776 0.000000 14 H 1.080754 2.539210 4.797819 0.000000 15 S 2.318377 4.876333 6.629122 2.727356 0.000000 16 O 2.846291 5.247237 6.586073 3.672502 1.562059 17 O 2.992447 5.138198 6.711723 3.086721 1.455943 18 H 1.082107 3.063093 5.075582 1.797405 2.675511 19 H 3.612069 5.247144 5.894854 4.299933 2.920871 16 17 18 19 16 O 0.000000 17 O 2.539807 0.000000 18 H 2.978121 3.721045 0.000000 19 H 2.261126 2.720909 4.252237 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): 2.1923825 0.6260292 0.5398857 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 334.5736998615 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000138 0.000051 -0.000014 Rot= 1.000000 0.000022 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295036601471E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0009 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.26D-03 Max=7.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-04 Max=9.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.57D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=9.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.03D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.78D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.09D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.90D-08 Max=3.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.75D-09 Max=7.96D-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 -0.001030336 -0.000558031 -0.000171100 2 6 -0.004129793 -0.000062553 -0.000065823 3 6 -0.004534640 0.000569442 -0.001417670 4 6 -0.003134803 0.000856918 0.000420177 5 6 -0.003654904 -0.000163729 -0.000767536 6 6 -0.000662026 0.000634857 -0.000241922 7 1 -0.000556025 -0.000200451 -0.000140577 8 1 -0.000124611 0.000036702 0.000018740 9 1 -0.000370445 -0.000036241 0.000021999 10 6 -0.057190815 -0.027610368 -0.026106475 11 6 -0.044900896 0.026922901 0.012053092 12 1 -0.000089279 0.000012643 0.000042109 13 1 -0.000128933 -0.000017985 -0.000016513 14 1 -0.000830919 0.000805210 0.000058123 15 16 0.055210248 -0.030177826 -0.009393813 16 8 0.067194364 0.029273928 0.026357036 17 8 -0.000381964 -0.000841364 -0.000647682 18 1 -0.000576831 0.000387462 0.000458584 19 1 -0.000107392 0.000168484 -0.000460748 ------------------------------------------------------------------- Cartesian Forces: Max 0.067194364 RMS 0.017664427 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 = 0.000018105 at pt 57 Maximum DWI gradient std dev = 0.032538458 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.264593 0.603759 0.223794 2 6 0 2.099073 1.343871 0.097041 3 6 0 0.840997 0.713304 -0.099491 4 6 0 0.772120 -0.688389 -0.212373 5 6 0 1.984015 -1.423227 -0.068832 6 6 0 3.201123 -0.798850 0.150643 7 1 0 -0.318532 2.429178 -0.864012 8 1 0 4.220573 1.099204 0.377754 9 1 0 2.150730 2.431335 0.157841 10 6 0 -0.298496 1.650893 -0.103755 11 6 0 -0.442810 -1.449045 -0.511851 12 1 0 1.939185 -2.510221 -0.140007 13 1 0 4.111305 -1.387786 0.261791 14 1 0 -0.586086 -2.346775 0.072532 15 16 0 -2.426534 -0.339138 -0.061776 16 8 0 -1.954076 0.942272 -0.819460 17 8 0 -2.402511 -0.227266 1.389720 18 1 0 -0.618229 -1.611935 -1.567071 19 1 0 -0.761096 1.875870 0.859472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386459 0.000000 3 C 2.447515 1.420913 0.000000 4 C 2.841182 2.446758 1.407917 0.000000 5 C 2.415405 2.774451 2.423261 1.424529 0.000000 6 C 1.405949 2.410112 2.814138 2.458463 1.385412 7 H 4.165844 2.818923 2.207538 3.366509 4.557966 8 H 1.087688 2.153932 3.434852 3.928812 3.400630 9 H 2.141278 1.090387 2.175603 3.430787 3.864818 10 C 3.728188 2.425473 1.475648 2.574928 3.829006 11 C 4.301165 3.825219 2.548324 1.464356 2.467066 12 H 3.403811 3.864684 3.405697 2.164798 1.090244 13 H 2.164398 3.396788 3.903846 3.444437 2.153120 14 H 4.853479 4.564159 3.380864 2.162437 2.734656 15 S 5.775771 4.831031 3.433048 3.221186 4.541833 16 O 5.332680 4.174838 2.895378 3.234154 4.654846 17 O 5.845174 4.940015 3.690904 3.585752 4.774863 18 H 4.815891 4.346238 3.112855 2.149701 3.008656 19 H 4.269488 3.007473 2.199517 3.174119 4.391062 6 7 8 9 10 6 C 0.000000 7 H 4.882383 0.000000 8 H 2.166441 4.890223 0.000000 9 H 3.396686 2.672348 2.471271 0.000000 10 C 4.279404 1.088173 4.578012 2.583841 0.000000 11 C 3.760306 3.896162 5.388145 4.715113 3.130014 12 H 2.146103 5.478972 4.301251 4.955042 4.724764 13 H 1.089784 5.954838 2.492089 4.294222 5.367824 14 H 4.092081 4.874262 5.922153 5.507066 4.011874 15 S 5.650397 3.570830 6.815133 5.354913 2.913851 16 O 5.527086 2.210855 6.291600 4.474579 1.937865 17 O 5.767386 4.059430 6.829996 5.414581 3.191368 18 H 4.266040 4.112748 5.877637 5.195237 3.590204 19 H 4.832779 1.863441 5.064809 3.046237 1.091980 11 12 13 14 15 11 C 0.000000 12 H 2.634058 0.000000 13 H 4.619766 2.477783 0.000000 14 H 1.080717 2.539464 4.798016 0.000000 15 S 2.317244 4.876394 6.629305 2.726884 0.000000 16 O 2.845513 5.247747 6.586890 3.672176 1.561830 17 O 2.991512 5.138314 6.711843 3.086536 1.455999 18 H 1.082033 3.063298 5.075773 1.797031 2.675050 19 H 3.610664 5.246739 5.894825 4.298911 2.920384 16 17 18 19 16 O 0.000000 17 O 2.539565 0.000000 18 H 2.977815 3.720697 0.000000 19 H 2.261331 2.720034 4.251271 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): 2.1927314 0.6259216 0.5398235 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 334.5676456252 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 -0.000006 0.000000 0.000001 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) = 0.294970624213E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0009 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 Calling FoFJK, ICntrl= 2127 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 -0.001007646 -0.000607892 -0.000178349 2 6 -0.004271022 -0.000068600 -0.000070843 3 6 -0.004623115 0.000543793 -0.001459764 4 6 -0.003197784 0.000957574 0.000452398 5 6 -0.003824157 -0.000172324 -0.000806685 6 6 -0.000649012 0.000668901 -0.000240983 7 1 -0.000606514 -0.000169762 -0.000203802 8 1 -0.000122880 0.000035716 0.000019304 9 1 -0.000382763 -0.000040257 0.000020061 10 6 -0.056922497 -0.027677697 -0.026049100 11 6 -0.044579546 0.026919073 0.012094427 12 1 -0.000090734 0.000015363 0.000044460 13 1 -0.000131339 -0.000021208 -0.000015541 14 1 -0.000875853 0.000780910 0.000098658 15 16 0.055179244 -0.030251216 -0.009317182 16 8 0.067253201 0.029359186 0.026290123 17 8 -0.000381482 -0.000845079 -0.000663126 18 1 -0.000608759 0.000395976 0.000398305 19 1 -0.000157340 0.000177543 -0.000412362 ------------------------------------------------------------------- Cartesian Forces: Max 0.067253201 RMS 0.017642217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000511 Magnitude of corrector gradient = 0.1331985140 Magnitude of analytic gradient = 0.1331958191 Magnitude of difference = 0.0000412609 Angle between gradients (degrees)= 0.0177 Pt 23 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000026262 at pt 23 Maximum DWI gradient std dev = 0.018153723 at pt 58 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 = 0.35150 NET REACTION COORDINATE UP TO THIS POINT = 0.69775 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 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 3.263823 0.603466 0.223676 2 6 0 2.096538 1.343768 0.096999 3 6 0 0.838314 0.713584 -0.100374 4 6 0 0.770319 -0.687854 -0.212091 5 6 0 1.981823 -1.423253 -0.069270 6 6 0 3.200584 -0.798502 0.150468 7 1 0 -0.322386 2.427968 -0.865379 8 1 0 4.219520 1.099504 0.377867 9 1 0 2.148027 2.431048 0.158005 10 6 0 -0.324202 1.638125 -0.115699 11 6 0 -0.462144 -1.437189 -0.506354 12 1 0 1.938386 -2.510097 -0.139744 13 1 0 4.110288 -1.387941 0.261628 14 1 0 -0.591911 -2.342067 0.073640 15 16 0 -2.416886 -0.344310 -0.063247 16 8 0 -1.930193 0.952657 -0.810363 17 8 0 -2.402699 -0.227667 1.389437 18 1 0 -0.622385 -1.609282 -1.564659 19 1 0 -0.761886 1.877278 0.856897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388038 0.000000 3 C 2.449536 1.420991 0.000000 4 C 2.841648 2.445789 1.407527 0.000000 5 C 2.415975 2.774385 2.423768 1.424413 0.000000 6 C 1.405301 2.410621 2.815962 2.459651 1.387075 7 H 4.168422 2.820081 2.207163 3.365878 4.557968 8 H 1.087743 2.155367 3.436598 3.929337 3.401694 9 H 2.142282 1.090207 2.175268 3.429665 3.864572 10 C 3.749616 2.447829 1.485414 2.572439 3.833007 11 C 4.310458 3.826827 2.545944 1.472093 2.482783 12 H 3.403400 3.864367 3.406439 2.165684 1.089992 13 H 2.164173 3.397724 3.905543 3.445276 2.154322 14 H 4.854417 4.562202 3.378287 2.161881 2.736558 15 S 5.766373 4.821440 3.422988 3.209120 4.529105 16 O 5.307446 4.146184 2.868078 3.215893 4.636598 17 O 5.844592 4.937908 3.689126 3.583950 4.772974 18 H 4.816327 4.344439 3.110222 2.148975 3.008770 19 H 4.269649 3.005440 2.197997 3.173372 4.390812 6 7 8 9 10 6 C 0.000000 7 H 4.883991 0.000000 8 H 2.166187 4.892790 0.000000 9 H 3.396752 2.673997 2.472334 0.000000 10 C 4.293263 1.088979 4.602079 2.610662 0.000000 11 C 3.775568 3.884310 5.397651 4.713557 3.103094 12 H 2.146375 5.479245 4.301246 4.954545 4.725212 13 H 1.089659 5.956501 2.492554 4.294867 5.381835 14 H 4.095304 4.869049 5.923414 5.504271 3.993675 15 S 5.639852 3.565932 6.805958 5.346961 2.883076 16 O 5.505872 2.182800 6.265176 4.444688 1.879264 17 O 5.766946 4.057622 6.829234 5.412420 3.172817 18 H 4.267800 4.108330 5.878348 5.192978 3.568480 19 H 4.833219 1.860821 5.064465 3.043469 1.093026 11 12 13 14 15 11 C 0.000000 12 H 2.654822 0.000000 13 H 4.636740 2.477396 0.000000 14 H 1.082607 2.544832 4.801705 0.000000 15 S 2.282924 4.864656 6.618059 2.709299 0.000000 16 O 2.821162 5.235103 6.566200 3.664378 1.573905 17 O 2.970306 5.137401 6.710975 3.079116 1.457429 18 H 1.084114 3.065844 5.077648 1.794973 2.659816 19 H 3.596386 5.247268 5.895259 4.294794 2.919100 16 17 18 19 16 O 0.000000 17 O 2.540777 0.000000 18 H 2.973694 3.715516 0.000000 19 H 2.235983 2.721518 4.247292 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): 2.2006319 0.6284974 0.5418531 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 334.8881369857 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000207 0.000080 0.000001 Rot= 1.000000 0.000024 -0.000004 0.000005 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) = 0.175379310062E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0005 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.22D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.43D-04 Max=8.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=8.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.58D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.39D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.74D-08 Max=9.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.51D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=7.60D-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 -0.002010071 -0.000664100 -0.000308681 2 6 -0.006191428 -0.000328833 -0.000205649 3 6 -0.006772523 0.000841228 -0.002227464 4 6 -0.004653380 0.001283382 0.000814155 5 6 -0.005448932 0.000081289 -0.001064277 6 6 -0.001540831 0.000731529 -0.000473665 7 1 -0.000746536 -0.000290195 -0.000183476 8 1 -0.000230696 0.000062079 0.000023429 9 1 -0.000552881 -0.000058823 0.000022295 10 6 -0.055853067 -0.028334401 -0.026046546 11 6 -0.041212105 0.025914091 0.012171516 12 1 -0.000195594 0.000030619 0.000045427 13 1 -0.000228922 -0.000045175 -0.000038877 14 1 -0.001266329 0.001022975 0.000262540 15 16 0.057553937 -0.030641497 -0.008202516 16 8 0.070958813 0.030796804 0.026613918 17 8 -0.000597234 -0.001285265 -0.001154349 18 1 -0.000924365 0.000628135 0.000559466 19 1 -0.000087856 0.000256157 -0.000607245 ------------------------------------------------------------------- Cartesian Forces: Max 0.070958813 RMS 0.017913640 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 = 0.000004006 at pt 23 Maximum DWI gradient std dev = 0.001049199 at pt 47 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 = 0.35152 NET REACTION COORDINATE UP TO THIS POINT = 1.04927 # 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 3.262647 0.603173 0.223506 2 6 0 2.093362 1.343558 0.096869 3 6 0 0.834858 0.713991 -0.101535 4 6 0 0.767959 -0.687214 -0.211644 5 6 0 1.979062 -1.423150 -0.069784 6 6 0 3.199657 -0.798168 0.150198 7 1 0 -0.326492 2.426410 -0.866467 8 1 0 4.217968 1.099916 0.377998 9 1 0 2.144663 2.430676 0.158126 10 6 0 -0.349241 1.625250 -0.127468 11 6 0 -0.480168 -1.425702 -0.500836 12 1 0 1.937033 -2.509871 -0.139517 13 1 0 4.108794 -1.388232 0.261338 14 1 0 -0.599430 -2.336328 0.075542 15 16 0 -2.406911 -0.349507 -0.064563 16 8 0 -1.905596 0.963254 -0.801284 17 8 0 -2.402940 -0.228178 1.388972 18 1 0 -0.628037 -1.605484 -1.561595 19 1 0 -0.762213 1.878994 0.853670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389759 0.000000 3 C 2.451956 1.421110 0.000000 4 C 2.842168 2.444567 1.407115 0.000000 5 C 2.416525 2.774078 2.424372 1.424253 0.000000 6 C 1.404671 2.411166 2.818203 2.460974 1.388828 7 H 4.170630 2.820688 2.205955 3.364709 4.557345 8 H 1.087778 2.156930 3.438652 3.929895 3.402803 9 H 2.143345 1.090051 2.174861 3.428305 3.864109 10 C 3.770087 2.469006 1.494375 2.569573 3.836282 11 C 4.318526 3.827415 2.543033 1.478789 2.496723 12 H 3.402952 3.863836 3.407274 2.166568 1.089767 13 H 2.164045 3.398778 3.907643 3.446204 2.155602 14 H 4.855738 4.559950 3.375349 2.161436 2.739277 15 S 5.756255 4.810924 3.411959 3.196166 4.515473 16 O 5.281153 4.116184 2.839342 3.196813 4.617422 17 O 5.843657 4.935243 3.686818 3.581520 4.770521 18 H 4.816862 4.342045 3.106734 2.148113 3.009271 19 H 4.268995 3.002290 2.195514 3.172024 4.389932 6 7 8 9 10 6 C 0.000000 7 H 4.885206 0.000000 8 H 2.166004 4.894936 0.000000 9 H 3.396838 2.675148 2.473431 0.000000 10 C 4.306359 1.090182 4.625027 2.636253 0.000000 11 C 3.789294 3.872476 5.405884 4.711223 3.076500 12 H 2.146644 5.478948 4.301285 4.953858 4.725084 13 H 1.089522 5.957785 2.493273 4.295640 5.395027 14 H 4.099337 4.862669 5.925080 5.501017 3.974658 15 S 5.628590 3.560465 6.796007 5.338149 2.852653 16 O 5.483751 2.153750 6.237581 4.413432 1.820578 17 O 5.766155 4.055303 6.828055 5.409730 3.154752 18 H 4.270038 4.102475 5.879198 5.189979 3.545714 19 H 4.833061 1.856984 5.063144 3.039417 1.094332 11 12 13 14 15 11 C 0.000000 12 H 2.673730 0.000000 13 H 4.651976 2.476955 0.000000 14 H 1.084285 2.551472 4.806327 0.000000 15 S 2.249638 4.852076 6.606026 2.689624 0.000000 16 O 2.798076 5.221717 6.544581 3.655425 1.586637 17 O 2.949999 5.135929 6.709692 3.069535 1.458595 18 H 1.086000 3.069169 5.080142 1.793089 2.642533 19 H 3.582632 5.247331 5.895111 4.289629 2.917945 16 17 18 19 16 O 0.000000 17 O 2.542456 0.000000 18 H 2.967936 3.708517 0.000000 19 H 2.210153 2.723731 4.241826 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): 2.2085423 0.6312727 0.5440161 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 335.2426632971 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000267 0.000105 0.000010 Rot= 1.000000 0.000028 -0.000006 0.000009 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) = 0.553921398296E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-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=1.30D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.38D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.92D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.13D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.99D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.26D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=6.83D-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 -0.003199098 -0.000594393 -0.000436827 2 6 -0.007724679 -0.000588794 -0.000370775 3 6 -0.008462016 0.001017700 -0.002869496 4 6 -0.005782720 0.001449286 0.001131286 5 6 -0.006630741 0.000376712 -0.001173434 6 6 -0.002566750 0.000711007 -0.000723079 7 1 -0.000738288 -0.000316684 -0.000165471 8 1 -0.000346207 0.000089532 0.000023788 9 1 -0.000682076 -0.000077009 0.000021958 10 6 -0.054182121 -0.028152743 -0.025578426 11 6 -0.038241997 0.024647036 0.012100123 12 1 -0.000306696 0.000051217 0.000036325 13 1 -0.000323551 -0.000060945 -0.000069480 14 1 -0.001483969 0.001120489 0.000408746 15 16 0.059543880 -0.030251587 -0.007248383 16 8 0.073058100 0.031159873 0.026588438 17 8 -0.000822371 -0.001704101 -0.001616270 18 1 -0.001143514 0.000773476 0.000624489 19 1 0.000034812 0.000349930 -0.000683514 ------------------------------------------------------------------- Cartesian Forces: Max 0.073058100 RMS 0.017958692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005630 at pt 19 Maximum DWI gradient std dev = 0.000941996 at pt 25 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 = 0.35156 NET REACTION COORDINATE UP TO THIS POINT = 1.40083 # 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 3.260896 0.602924 0.223277 2 6 0 2.089521 1.343238 0.096657 3 6 0 0.830673 0.714464 -0.102975 4 6 0 0.765097 -0.686521 -0.211062 5 6 0 1.975801 -1.422916 -0.070330 6 6 0 3.198243 -0.797848 0.149811 7 1 0 -0.330314 2.424805 -0.867373 8 1 0 4.215765 1.100475 0.378125 9 1 0 2.140644 2.430214 0.158236 10 6 0 -0.373579 1.612515 -0.139022 11 6 0 -0.497093 -1.414723 -0.495320 12 1 0 1.935069 -2.509535 -0.139351 13 1 0 4.106785 -1.388584 0.260867 14 1 0 -0.607843 -2.330178 0.078103 15 16 0 -2.396516 -0.354642 -0.065739 16 8 0 -1.880305 0.973915 -0.792192 17 8 0 -2.403261 -0.228832 1.388346 18 1 0 -0.634690 -1.601047 -1.558180 19 1 0 -0.761746 1.881235 0.850109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391480 0.000000 3 C 2.454560 1.421235 0.000000 4 C 2.842593 2.443095 1.406677 0.000000 5 C 2.416962 2.773522 2.425031 1.424040 0.000000 6 C 1.404096 2.411708 2.820704 2.462280 1.390517 7 H 4.171996 2.820415 2.203965 3.363185 4.556138 8 H 1.087800 2.158488 3.440829 3.930344 3.403829 9 H 2.144337 1.089918 2.174409 3.426740 3.863421 10 C 3.789452 2.488959 1.502670 2.566581 3.839029 11 C 4.325479 3.827187 2.539751 1.484656 2.509161 12 H 3.402458 3.863084 3.408106 2.167339 1.089571 13 H 2.164034 3.399877 3.910000 3.447098 2.156841 14 H 4.857088 4.557423 3.372234 2.161062 2.742330 15 S 5.745152 4.799344 3.399871 3.182303 4.500931 16 O 5.253642 4.084846 2.809223 3.176934 4.597329 17 O 5.842250 4.932034 3.684044 3.578558 4.767574 18 H 4.817330 4.339196 3.102660 2.147205 3.009998 19 H 4.267159 2.997809 2.192150 3.170284 4.388483 6 7 8 9 10 6 C 0.000000 7 H 4.885782 0.000000 8 H 2.165896 4.896115 0.000000 9 H 3.396905 2.675358 2.474405 0.000000 10 C 4.318702 1.091871 4.646687 2.660510 0.000000 11 C 3.801609 3.861116 5.412961 4.708326 3.050635 12 H 2.146880 5.478110 4.301340 4.952973 4.724527 13 H 1.089381 5.958414 2.494201 4.296447 5.407417 14 H 4.103592 4.856007 5.926768 5.497448 3.955610 15 S 5.616424 3.554875 6.785030 5.328359 2.822649 16 O 5.460600 2.124430 6.208681 4.380885 1.762005 17 O 5.764946 4.053045 6.826354 5.406549 3.137359 18 H 4.272439 4.096015 5.880000 5.186485 3.522665 19 H 4.832123 1.852390 5.060431 3.033799 1.096022 11 12 13 14 15 11 C 0.000000 12 H 2.690862 0.000000 13 H 4.665639 2.476500 0.000000 14 H 1.085881 2.558487 4.811207 0.000000 15 S 2.217232 4.838555 6.593074 2.668854 0.000000 16 O 2.776149 5.207466 6.521930 3.646040 1.599773 17 O 2.930532 5.133866 6.707975 3.058745 1.459534 18 H 1.087806 3.072798 5.082878 1.791584 2.623916 19 H 3.569813 5.246971 5.894193 4.284353 2.917259 16 17 18 19 16 O 0.000000 17 O 2.544569 0.000000 18 H 2.961203 3.700384 0.000000 19 H 2.184390 2.727023 4.235834 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): 2.2162986 0.6342743 0.5463244 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 335.6296756713 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000300 0.000123 0.000017 Rot= 1.000000 0.000031 -0.000008 0.000012 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) = -0.632142650261E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=1.30D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.34D-04 Max=7.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=6.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.98D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.47D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.05D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.44D-09 Max=5.93D-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 -0.004435399 -0.000468003 -0.000554883 2 6 -0.008953997 -0.000791894 -0.000558661 3 6 -0.009769913 0.001099076 -0.003383416 4 6 -0.006726928 0.001501423 0.001384184 5 6 -0.007519801 0.000633981 -0.001190964 6 6 -0.003600303 0.000668580 -0.000964088 7 1 -0.000641420 -0.000299466 -0.000128850 8 1 -0.000461578 0.000114235 0.000022056 9 1 -0.000781848 -0.000090679 0.000018227 10 6 -0.051394485 -0.027029254 -0.024469441 11 6 -0.035506708 0.023152379 0.011902526 12 1 -0.000411956 0.000069623 0.000023629 13 1 -0.000410261 -0.000066517 -0.000103235 14 1 -0.001573795 0.001142236 0.000505538 15 16 0.061077987 -0.029260593 -0.006411792 16 8 0.073230578 0.030428804 0.026019152 17 8 -0.001037705 -0.002087278 -0.002054546 18 1 -0.001273168 0.000844961 0.000659392 19 1 0.000190700 0.000438385 -0.000714830 ------------------------------------------------------------------- Cartesian Forces: Max 0.073230578 RMS 0.017697788 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= -0.0008411418 Current lowest Hessian eigenvalue = 0.0003353395 Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006884 at pt 19 Maximum DWI gradient std dev = 0.001072305 at pt 17 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 = 0.35158 NET REACTION COORDINATE UP TO THIS POINT = 1.75241 # 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 3.258504 0.602735 0.222988 2 6 0 2.085035 1.342827 0.096344 3 6 0 0.825819 0.714973 -0.104675 4 6 0 0.761720 -0.685802 -0.210356 5 6 0 1.972059 -1.422566 -0.070888 6 6 0 3.196298 -0.797538 0.149300 7 1 0 -0.333552 2.423323 -0.868062 8 1 0 4.212852 1.101180 0.378243 9 1 0 2.136002 2.429677 0.158319 10 6 0 -0.397052 1.600136 -0.150253 11 6 0 -0.513298 -1.404143 -0.489744 12 1 0 1.932472 -2.509097 -0.139253 13 1 0 4.104246 -1.388952 0.260188 14 1 0 -0.616772 -2.323854 0.081161 15 16 0 -2.385552 -0.359727 -0.066814 16 8 0 -1.854505 0.984468 -0.783126 17 8 0 -2.403665 -0.229636 1.387548 18 1 0 -0.642076 -1.596239 -1.554489 19 1 0 -0.760347 1.884023 0.846357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393128 0.000000 3 C 2.457217 1.421350 0.000000 4 C 2.842894 2.441427 1.406217 0.000000 5 C 2.417260 2.772748 2.425712 1.423796 0.000000 6 C 1.403589 2.412234 2.823360 2.463536 1.392086 7 H 4.172266 2.819063 2.201218 3.361377 4.554360 8 H 1.087810 2.159968 3.443015 3.930657 3.404727 9 H 2.145207 1.089808 2.173926 3.425023 3.862537 10 C 3.807520 2.507543 1.510300 2.563567 3.841317 11 C 4.331516 3.826314 2.536171 1.489880 2.520472 12 H 3.401923 3.862137 3.408886 2.167976 1.089399 13 H 2.164135 3.400982 3.912506 3.447943 2.157999 14 H 4.858271 4.554617 3.368986 2.160656 2.745448 15 S 5.732860 4.786591 3.386638 3.167373 4.485356 16 O 5.225021 4.052390 2.777960 3.156343 4.576428 17 O 5.840308 4.928314 3.680840 3.575059 4.764145 18 H 4.817617 4.335954 3.098125 2.146214 3.010803 19 H 4.263972 2.991925 2.187936 3.168175 4.386447 6 7 8 9 10 6 C 0.000000 7 H 4.885572 0.000000 8 H 2.165855 4.896031 0.000000 9 H 3.396944 2.674359 2.475192 0.000000 10 C 4.330212 1.094038 4.666848 2.683228 0.000000 11 C 3.812801 3.850315 5.419090 4.704992 3.025634 12 H 2.147081 5.476750 4.301400 4.951915 4.723621 13 H 1.089236 5.958225 2.495294 4.297242 5.418929 14 H 4.107771 4.849425 5.928269 5.493612 3.936944 15 S 5.603163 3.549375 6.772832 5.317509 2.793234 16 O 5.436504 2.095427 6.178609 4.347308 1.704038 17 O 5.763277 4.051091 6.824080 5.402918 3.120801 18 H 4.274803 4.089406 5.880633 5.182608 3.499818 19 H 4.830290 1.847223 5.056153 3.026545 1.098093 11 12 13 14 15 11 C 0.000000 12 H 2.706577 0.000000 13 H 4.678070 2.476061 0.000000 14 H 1.087432 2.565451 4.816025 0.000000 15 S 2.185180 4.823937 6.579036 2.647315 0.000000 16 O 2.755063 5.192375 6.498333 3.636478 1.613063 17 O 2.911560 5.131193 6.705808 3.047192 1.460281 18 H 1.089572 3.076443 5.085626 1.790368 2.604198 19 H 3.557841 5.246161 5.892387 4.279295 2.917119 16 17 18 19 16 O 0.000000 17 O 2.547048 0.000000 18 H 2.953817 3.691393 0.000000 19 H 2.159073 2.731472 4.229690 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): 2.2238720 0.6375204 0.5487889 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 336.0488622286 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000324 0.000138 0.000023 Rot= 1.000000 0.000032 -0.000009 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) = -0.177994901944E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.29D-02 Max=1.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=4.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.31D-04 Max=7.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.14D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.88D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.06D-09 Max=4.98D-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 -0.005648096 -0.000317212 -0.000662162 2 6 -0.009923620 -0.000927814 -0.000760811 3 6 -0.010686732 0.001089090 -0.003763256 4 6 -0.007547499 0.001478378 0.001576001 5 6 -0.008219921 0.000831404 -0.001154524 6 6 -0.004601612 0.000627761 -0.001188534 7 1 -0.000495602 -0.000250408 -0.000089535 8 1 -0.000570866 0.000134785 0.000019374 9 1 -0.000857771 -0.000098517 0.000010859 10 6 -0.046987064 -0.024812793 -0.022545012 11 6 -0.032835820 0.021448755 0.011592341 12 1 -0.000507619 0.000083618 0.000010820 13 1 -0.000487189 -0.000063321 -0.000137394 14 1 -0.001574172 0.001105807 0.000560974 15 16 0.062051816 -0.027807434 -0.005663731 16 8 0.071092205 0.028533686 0.024695822 17 8 -0.001222043 -0.002422284 -0.002466845 18 1 -0.001328417 0.000852796 0.000672203 19 1 0.000350022 0.000513704 -0.000706589 ------------------------------------------------------------------- Cartesian Forces: Max 0.071092205 RMS 0.017053896 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 = 0.000008302 at pt 19 Maximum DWI gradient std dev = 0.001340179 at pt 17 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 = 0.35158 NET REACTION COORDINATE UP TO THIS POINT = 2.10399 # 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 3.255366 0.602612 0.222629 2 6 0 2.079848 1.342340 0.095909 3 6 0 0.820308 0.715487 -0.106634 4 6 0 0.757742 -0.685068 -0.209523 5 6 0 1.967766 -1.422111 -0.071454 6 6 0 3.193736 -0.797228 0.148649 7 1 0 -0.336020 2.422110 -0.868551 8 1 0 4.209127 1.102039 0.378351 9 1 0 2.130679 2.429080 0.158352 10 6 0 -0.419302 1.588402 -0.160990 11 6 0 -0.529158 -1.393815 -0.484004 12 1 0 1.929166 -2.508564 -0.139222 13 1 0 4.101113 -1.389302 0.259263 14 1 0 -0.626056 -2.317478 0.084631 15 16 0 -2.373779 -0.364819 -0.067823 16 8 0 -1.828383 0.994737 -0.774159 17 8 0 -2.404154 -0.230607 1.386551 18 1 0 -0.650061 -1.591249 -1.550518 19 1 0 -0.757928 1.887400 0.842536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394668 0.000000 3 C 2.459809 1.421410 0.000000 4 C 2.843063 2.439597 1.405722 0.000000 5 C 2.417417 2.771779 2.426360 1.423536 0.000000 6 C 1.403147 2.412732 2.826064 2.464739 1.393531 7 H 4.171248 2.816471 2.197766 3.359343 4.552014 8 H 1.087813 2.161330 3.445102 3.930828 3.405489 9 H 2.145936 1.089719 2.173405 3.423187 3.861480 10 C 3.823889 2.524340 1.517092 2.560557 3.843085 11 C 4.336782 3.824886 2.532316 1.494581 2.530934 12 H 3.401346 3.861016 3.409565 2.168482 1.089248 13 H 2.164336 3.402067 3.915060 3.448744 2.159078 14 H 4.859158 4.551517 3.365625 2.160136 2.748447 15 S 5.719052 4.772420 3.372056 3.151041 4.468433 16 O 5.195368 4.018969 2.745748 3.135059 4.554744 17 O 5.837734 4.924042 3.677207 3.570934 4.760162 18 H 4.817618 4.332328 3.093189 2.145073 3.011521 19 H 4.259283 2.984546 2.182918 3.165702 4.383793 6 7 8 9 10 6 C 0.000000 7 H 4.884466 0.000000 8 H 2.165871 4.894458 0.000000 9 H 3.396947 2.671926 2.475760 0.000000 10 C 4.340639 1.096653 4.685060 2.703908 0.000000 11 C 3.823102 3.840112 5.424416 4.701264 3.001670 12 H 2.147249 5.474900 4.301459 4.950706 4.722383 13 H 1.089091 5.957095 2.496523 4.298004 5.429317 14 H 4.111700 4.843178 5.929449 5.489521 3.919053 15 S 5.588475 3.544093 6.759097 5.305390 2.764730 16 O 5.411505 2.067232 6.147464 4.312898 1.647399 17 O 5.761062 4.049638 6.821136 5.398807 3.105369 18 H 4.276963 4.082983 5.880990 5.178397 3.477674 19 H 4.827458 1.841668 5.050138 3.017545 1.100514 11 12 13 14 15 11 C 0.000000 12 H 2.721195 0.000000 13 H 4.689550 2.475659 0.000000 14 H 1.088985 2.572117 4.820595 0.000000 15 S 2.152827 4.807918 6.563594 2.625005 0.000000 16 O 2.734475 5.176431 6.473833 3.626827 1.626272 17 O 2.892687 5.127839 6.703122 3.035071 1.460869 18 H 1.091353 3.079877 5.088197 1.789329 2.583354 19 H 3.546605 5.244885 5.889589 4.274670 2.917570 16 17 18 19 16 O 0.000000 17 O 2.549833 0.000000 18 H 2.945929 3.681652 0.000000 19 H 2.134577 2.737145 4.223663 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): 2.2312357 0.6410578 0.5514403 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 336.5020044046 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000344 0.000152 0.000028 Rot= 1.000000 0.000034 -0.000011 0.000018 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) = -0.285957191284E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.28D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=5.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=7.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=5.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.67D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.94D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.74D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.79D-09 Max=4.12D-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 -0.006788252 -0.000159826 -0.000759087 2 6 -0.010623520 -0.000994631 -0.000966691 3 6 -0.011147730 0.000988272 -0.003988862 4 6 -0.008262743 0.001398810 0.001712339 5 6 -0.008787847 0.000964051 -0.001086053 6 6 -0.005562354 0.000596151 -0.001394117 7 1 -0.000321744 -0.000171921 -0.000058015 8 1 -0.000670209 0.000149856 0.000016386 9 1 -0.000912250 -0.000099983 0.000000095 10 6 -0.040560320 -0.021329360 -0.019654843 11 6 -0.030090179 0.019519852 0.011165883 12 1 -0.000593144 0.000092487 -0.000000342 13 1 -0.000555234 -0.000052970 -0.000170390 14 1 -0.001509675 0.001023735 0.000583121 15 16 0.062321744 -0.025993232 -0.004988092 16 8 0.066240859 0.025386162 0.022418030 17 8 -0.001350574 -0.002697282 -0.002843441 18 1 -0.001320821 0.000804927 0.000668034 19 1 0.000493993 0.000574901 -0.000653955 ------------------------------------------------------------------- Cartesian Forces: Max 0.066240859 RMS 0.015967140 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 = 0.000009700 at pt 19 Maximum DWI gradient std dev = 0.001758993 at pt 26 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 = 0.35155 NET REACTION COORDINATE UP TO THIS POINT = 2.45554 # 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 3.251302 0.602563 0.222182 2 6 0 2.073827 1.341786 0.095316 3 6 0 0.814121 0.715977 -0.108869 4 6 0 0.752983 -0.684318 -0.208544 5 6 0 1.962745 -1.421554 -0.072034 6 6 0 3.190385 -0.796901 0.147821 7 1 0 -0.337523 2.421372 -0.868888 8 1 0 4.204407 1.103062 0.378452 9 1 0 2.124524 2.428438 0.158308 10 6 0 -0.439682 1.577771 -0.170948 11 6 0 -0.545075 -1.383569 -0.477946 12 1 0 1.924985 -2.507936 -0.139253 13 1 0 4.097231 -1.389601 0.258032 14 1 0 -0.635694 -2.311105 0.088504 15 16 0 -2.360824 -0.370025 -0.068802 16 8 0 -1.802199 1.004488 -0.765437 17 8 0 -2.404730 -0.231777 1.385305 18 1 0 -0.658631 -1.586230 -1.546191 19 1 0 -0.754381 1.891494 0.838813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396063 0.000000 3 C 2.462176 1.421333 0.000000 4 C 2.843095 2.437634 1.405169 0.000000 5 C 2.417436 2.770631 2.426877 1.423262 0.000000 6 C 1.402761 2.413180 2.828661 2.465887 1.394859 7 H 4.168713 2.812438 2.193692 3.357167 4.549098 8 H 1.087808 2.162527 3.446934 3.930854 3.406123 9 H 2.146516 1.089656 2.172800 3.421251 3.860268 10 C 3.837831 2.538565 1.522683 2.557521 3.844137 11 C 4.341357 3.822936 2.528186 1.498827 2.540741 12 H 3.400729 3.859733 3.410067 2.168863 1.089114 13 H 2.164624 3.403103 3.917510 3.449508 2.160092 14 H 4.859638 4.548095 3.362164 2.159421 2.751174 15 S 5.703207 4.756403 3.355784 3.132747 4.449603 16 O 5.164767 3.984752 2.712831 3.113062 4.532250 17 O 5.834353 4.919110 3.673118 3.565992 4.755443 18 H 4.817213 4.328297 3.087888 2.143688 3.011954 19 H 4.252890 2.975522 2.177186 3.162897 4.380491 6 7 8 9 10 6 C 0.000000 7 H 4.882327 0.000000 8 H 2.165938 4.891107 0.000000 9 H 3.396908 2.667744 2.476086 0.000000 10 C 4.349491 1.099645 4.700505 2.721616 0.000000 11 C 3.832678 3.830599 5.429026 4.697124 2.979076 12 H 2.147392 5.472603 4.301522 4.949358 4.720769 13 H 1.088948 5.954872 2.497870 4.298714 5.438097 14 H 4.115242 4.837545 5.930193 5.485157 3.902447 15 S 5.571811 3.539178 6.743314 5.291628 2.737724 16 O 5.385624 2.040475 6.115351 4.277861 1.593275 17 O 5.758128 4.048942 6.817348 5.394108 3.091570 18 H 4.278744 4.077097 5.880959 5.173860 3.456897 19 H 4.823497 1.835970 5.042136 3.006574 1.103211 11 12 13 14 15 11 C 0.000000 12 H 2.734978 0.000000 13 H 4.700287 2.475310 0.000000 14 H 1.090596 2.578312 4.824779 0.000000 15 S 2.119344 4.789967 6.546207 2.601655 0.000000 16 O 2.714006 5.159566 6.448443 3.617057 1.639100 17 O 2.873438 5.123632 6.699760 3.022380 1.461324 18 H 1.093213 3.082870 5.090393 1.788351 2.561112 19 H 3.536057 5.243148 5.885663 4.270701 2.918714 16 17 18 19 16 O 0.000000 17 O 2.552858 0.000000 18 H 2.937541 3.671113 0.000000 19 H 2.111473 2.744191 4.218054 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): 2.2383285 0.6449717 0.5543344 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 336.9925477816 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000368 0.000169 0.000034 Rot= 1.000000 0.000035 -0.000012 0.000021 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) = -0.383802786575E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9989 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.31D-04 Max=7.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.07D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.60D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.82D-08 Max=6.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.63D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.39D-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 -0.007801021 -0.000011858 -0.000845201 2 6 -0.010998201 -0.000984405 -0.001162265 3 6 -0.011059852 0.000803096 -0.004024053 4 6 -0.008862020 0.001270406 0.001797265 5 6 -0.009252555 0.001027023 -0.000998559 6 6 -0.006482137 0.000574613 -0.001579703 7 1 -0.000129870 -0.000059688 -0.000037676 8 1 -0.000754543 0.000157144 0.000013573 9 1 -0.000944044 -0.000094091 -0.000013611 10 6 -0.031950140 -0.016476382 -0.015738447 11 6 -0.027128247 0.017316699 0.010605068 12 1 -0.000668519 0.000095613 -0.000008882 13 1 -0.000615831 -0.000037386 -0.000201104 14 1 -0.001394487 0.000902936 0.000579282 15 16 0.061680680 -0.023884730 -0.004369362 16 8 0.058403927 0.020969660 0.019050446 17 8 -0.001392818 -0.002900792 -0.003165610 18 1 -0.001258139 0.000705886 0.000649166 19 1 0.000607819 0.000626258 -0.000550323 ------------------------------------------------------------------- Cartesian Forces: Max 0.061680680 RMS 0.014427877 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 = 0.000010633 at pt 28 Maximum DWI gradient std dev = 0.002342964 at pt 26 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 = 0.35145 NET REACTION COORDINATE UP TO THIS POINT = 2.80699 # 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 3.246021 0.602594 0.221615 2 6 0 2.066771 1.341185 0.094515 3 6 0 0.807236 0.716405 -0.111396 4 6 0 0.747148 -0.683553 -0.207376 5 6 0 1.956679 -1.420896 -0.072644 6 6 0 3.185938 -0.796536 0.146753 7 1 0 -0.337749 2.421477 -0.869112 8 1 0 4.198394 1.104256 0.378548 9 1 0 2.117282 2.427779 0.158142 10 6 0 -0.457076 1.569028 -0.179641 11 6 0 -0.561443 -1.373263 -0.471362 12 1 0 1.919618 -2.507214 -0.139344 13 1 0 4.092309 -1.389814 0.256387 14 1 0 -0.645767 -2.304791 0.092855 15 16 0 -2.346156 -0.375496 -0.069790 16 8 0 -1.776438 1.013351 -0.757240 17 8 0 -2.405386 -0.233208 1.383733 18 1 0 -0.667846 -1.581382 -1.541368 19 1 0 -0.749564 1.896591 0.835464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397248 0.000000 3 C 2.464045 1.420977 0.000000 4 C 2.842987 2.435591 1.404530 0.000000 5 C 2.417334 2.769324 2.427092 1.422952 0.000000 6 C 1.402419 2.413527 2.830875 2.466955 1.396079 7 H 4.164304 2.806657 2.189154 3.355012 4.545612 8 H 1.087799 2.163476 3.448250 3.930734 3.406648 9 H 2.146947 1.089627 2.172020 3.419248 3.858932 10 C 3.848107 2.548897 1.526470 2.554417 3.844126 11 C 4.345229 3.820465 2.523801 1.502598 2.549938 12 H 3.400080 3.858305 3.410263 2.169114 1.088995 13 H 2.164972 3.404021 3.919582 3.450214 2.161051 14 H 4.859576 4.544338 3.358655 2.158417 2.753432 15 S 5.684542 4.737923 3.337344 3.111649 4.428008 16 O 5.133418 3.950091 2.679677 3.090359 4.508924 17 O 5.829878 4.913347 3.668530 3.559903 4.749657 18 H 4.816245 4.323846 3.082291 2.141925 3.011817 19 H 4.244518 2.964662 2.170946 3.159874 4.376543 6 7 8 9 10 6 C 0.000000 7 H 4.878930 0.000000 8 H 2.166057 4.885521 0.000000 9 H 3.396816 2.661290 2.476150 0.000000 10 C 4.355913 1.102851 4.711793 2.734753 0.000000 11 C 3.841555 3.822080 5.432909 4.692522 2.958559 12 H 2.147519 5.469942 4.301598 4.947901 4.718692 13 H 1.088810 5.951310 2.499312 4.299349 5.444425 14 H 4.118216 4.832998 5.930356 5.480504 3.887973 15 S 5.552317 3.534922 6.724716 5.275660 2.713275 16 O 5.358924 2.016225 6.082508 4.242592 1.543734 17 O 5.754160 4.049418 6.812424 5.388640 3.080276 18 H 4.279882 4.072318 5.880393 5.169009 3.438577 19 H 4.818239 1.830486 5.031785 2.993281 1.106022 11 12 13 14 15 11 C 0.000000 12 H 2.748044 0.000000 13 H 4.710339 2.475029 0.000000 14 H 1.092335 2.583813 4.828383 0.000000 15 S 2.083747 4.769265 6.526029 2.576811 0.000000 16 O 2.693300 5.141693 6.422214 3.607097 1.651079 17 O 2.853284 5.118254 6.695422 3.009000 1.461672 18 H 1.095239 3.085094 5.091924 1.787315 2.537012 19 H 3.526348 5.241019 5.880435 4.267769 2.920782 16 17 18 19 16 O 0.000000 17 O 2.556022 0.000000 18 H 2.928562 3.659622 0.000000 19 H 2.090763 2.752887 4.213348 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): 2.2449793 0.6493948 0.5575544 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 337.5237635480 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000401 0.000190 0.000044 Rot= 1.000000 0.000037 -0.000014 0.000025 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) = -0.468554432070E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9986 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=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.33D-04 Max=7.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=5.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.55D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.72D-08 Max=6.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.54D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-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 -0.008599187 0.000105216 -0.000917373 2 6 -0.010945368 -0.000874510 -0.001326581 3 6 -0.010335344 0.000560186 -0.003815978 4 6 -0.009300247 0.001098934 0.001832428 5 6 -0.009617744 0.001007833 -0.000899357 6 6 -0.007350940 0.000557687 -0.001741749 7 1 0.000069599 0.000088412 -0.000023227 8 1 -0.000815028 0.000152244 0.000011276 9 1 -0.000947094 -0.000078928 -0.000029705 10 6 -0.021574659 -0.010414786 -0.010980294 11 6 -0.023786203 0.014754483 0.009875793 12 1 -0.000732573 0.000091791 -0.000014142 13 1 -0.000669835 -0.000019377 -0.000228299 14 1 -0.001234984 0.000746014 0.000556066 15 16 0.059829443 -0.021506762 -0.003785841 16 8 0.047790419 0.015522266 0.014670266 17 8 -0.001309228 -0.003021815 -0.003401089 18 1 -0.001144762 0.000557236 0.000615594 19 1 0.000673735 0.000673876 -0.000397788 ------------------------------------------------------------------- Cartesian Forces: Max 0.059829443 RMS 0.012540555 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 = 0.000010285 at pt 28 Maximum DWI gradient std dev = 0.003251732 at pt 36 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 = 0.35121 NET REACTION COORDINATE UP TO THIS POINT = 3.15820 # 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 3.239150 0.602700 0.220881 2 6 0 2.058502 1.340597 0.093442 3 6 0 0.799736 0.716735 -0.114171 4 6 0 0.739848 -0.682774 -0.205956 5 6 0 1.949117 -1.420155 -0.073299 6 6 0 3.179921 -0.796112 0.145349 7 1 0 -0.336228 2.423050 -0.869193 8 1 0 4.190739 1.105567 0.378645 9 1 0 2.108691 2.427179 0.157785 10 6 0 -0.469784 1.563443 -0.186308 11 6 0 -0.578439 -1.362970 -0.464053 12 1 0 1.912606 -2.506419 -0.139485 13 1 0 4.085896 -1.389913 0.254172 14 1 0 -0.656257 -2.298745 0.097815 15 16 0 -2.329191 -0.381376 -0.070821 16 8 0 -1.752052 1.020746 -0.750075 17 8 0 -2.406079 -0.234979 1.381737 18 1 0 -0.677697 -1.577126 -1.535886 19 1 0 -0.743412 1.903159 0.832906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398093 0.000000 3 C 2.464956 1.420140 0.000000 4 C 2.842736 2.433623 1.403794 0.000000 5 C 2.417162 2.767945 2.426736 1.422554 0.000000 6 C 1.402101 2.413669 2.832196 2.467836 1.397181 7 H 4.157555 2.798768 2.184487 3.353202 4.541638 8 H 1.087790 2.164028 3.448617 3.930468 3.407110 9 H 2.147241 1.089642 2.170931 3.417286 3.857569 10 C 3.852924 2.553458 1.527677 2.551291 3.842617 11 C 4.348216 3.817530 2.519317 1.505709 2.558222 12 H 3.399442 3.856822 3.409963 2.169208 1.088891 13 H 2.165316 3.404680 3.920777 3.450768 2.161938 14 H 4.858778 4.540347 3.355291 2.157023 2.754846 15 S 5.662148 4.716356 3.316310 3.086762 4.402611 16 O 5.101923 3.915884 2.647342 3.067183 4.484939 17 O 5.823909 4.906590 3.663435 3.552203 4.742311 18 H 4.814516 4.319097 3.076667 2.139629 3.010640 19 H 4.233978 2.951949 2.164685 3.156952 4.372109 6 7 8 9 10 6 C 0.000000 7 H 4.873971 0.000000 8 H 2.166233 4.877119 0.000000 9 H 3.396659 2.651854 2.475957 0.000000 10 C 4.358651 1.105936 4.716916 2.740980 0.000000 11 C 3.849411 3.815331 5.435888 4.687492 2.941571 12 H 2.147643 5.467120 4.301720 4.946434 4.716116 13 H 1.088684 5.946076 2.500781 4.299863 5.447068 14 H 4.120246 4.830411 5.929720 5.475664 3.877111 15 S 5.528928 3.531869 6.702425 5.256903 2.693148 16 O 5.331708 1.996297 6.049626 4.208040 1.502186 17 O 5.748645 4.051678 6.805974 5.382220 3.072837 18 H 4.279924 4.069703 5.879111 5.164004 3.424582 19 H 4.811584 1.825713 5.018800 2.977394 1.108637 11 12 13 14 15 11 C 0.000000 12 H 2.760095 0.000000 13 H 4.719385 2.474822 0.000000 14 H 1.094270 2.588145 4.830987 0.000000 15 S 2.045309 4.744825 6.502008 2.550187 0.000000 16 O 2.672317 5.122835 6.395422 3.597042 1.661451 17 O 2.831886 5.111223 6.689620 2.994907 1.461941 18 H 1.097516 3.085967 5.092266 1.786106 2.510710 19 H 3.518085 5.238737 5.873796 4.266609 2.924127 16 17 18 19 16 O 0.000000 17 O 2.559145 0.000000 18 H 2.919020 3.647080 0.000000 19 H 2.074087 2.763569 4.210449 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): 2.2507552 0.6544805 0.5611852 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 338.0922965896 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000444 0.000217 0.000059 Rot= 1.000000 0.000039 -0.000017 0.000030 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) = -0.538771787645E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9984 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=1.26D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.51D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.62D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.47D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.20D-09 Max=2.79D-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 -0.009037541 0.000159522 -0.000967827 2 6 -0.010337674 -0.000626810 -0.001427787 3 6 -0.008981903 0.000329070 -0.003312487 4 6 -0.009478973 0.000907497 0.001819166 5 6 -0.009849085 0.000885622 -0.000791167 6 6 -0.008121643 0.000527938 -0.001869259 7 1 0.000250218 0.000257288 -0.000003101 8 1 -0.000836640 0.000127936 0.000009384 9 1 -0.000909276 -0.000051794 -0.000047457 10 6 -0.011008342 -0.003907277 -0.006064705 11 6 -0.019906698 0.011738992 0.008932351 12 1 -0.000781222 0.000079208 -0.000015655 13 1 -0.000715961 -0.000003943 -0.000249964 14 1 -0.001033511 0.000555089 0.000520892 15 16 0.056389832 -0.018838605 -0.003210150 16 8 0.035725725 0.009832379 0.009834072 17 8 -0.001052174 -0.003052149 -0.003500773 18 1 -0.000983861 0.000360807 0.000565788 19 1 0.000668730 0.000719229 -0.000221320 ------------------------------------------------------------------- Cartesian Forces: Max 0.056389832 RMS 0.010577429 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 = 0.000007976 at pt 33 Maximum DWI gradient std dev = 0.004076480 at pt 36 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 = 0.35075 NET REACTION COORDINATE UP TO THIS POINT = 3.50895 # 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 3.230497 0.602838 0.219943 2 6 0 2.049166 1.340189 0.092066 3 6 0 0.791978 0.716986 -0.116971 4 6 0 0.730849 -0.681980 -0.204237 5 6 0 1.939661 -1.419414 -0.073999 6 6 0 3.171845 -0.795637 0.143519 7 1 0 -0.332608 2.426834 -0.868988 8 1 0 4.181353 1.106756 0.378738 9 1 0 2.098822 2.426817 0.157137 10 6 0 -0.476244 1.562453 -0.190179 11 6 0 -0.595471 -1.353362 -0.456047 12 1 0 1.903517 -2.505639 -0.139655 13 1 0 4.077525 -1.389913 0.251236 14 1 0 -0.666679 -2.293559 0.103485 15 16 0 -2.309806 -0.387625 -0.071892 16 8 0 -1.730429 1.026076 -0.744570 17 8 0 -2.406677 -0.237154 1.379273 18 1 0 -0.687764 -1.574341 -1.529723 19 1 0 -0.736301 1.911688 0.831549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398421 0.000000 3 C 2.464329 1.418662 0.000000 4 C 2.842345 2.432061 1.403017 0.000000 5 C 2.417056 2.766763 2.425536 1.421970 0.000000 6 C 1.401789 2.413464 2.831899 2.468262 1.398103 7 H 4.148307 2.788776 2.180322 3.352247 4.537492 8 H 1.087785 2.163999 3.447537 3.930065 3.407593 9 H 2.147448 1.089707 2.169447 3.415635 3.856456 10 C 3.850843 2.550835 1.525962 2.548480 3.839482 11 C 4.349909 3.814413 2.515219 1.507742 2.564609 12 H 3.398943 3.855554 3.409009 2.169114 1.088807 13 H 2.165523 3.404854 3.920385 3.450923 2.162663 14 H 4.857021 4.536526 3.352560 2.155218 2.754748 15 S 5.635702 4.691786 3.292910 3.057734 4.372935 16 O 5.071509 3.883808 2.617624 3.044224 4.460902 17 O 5.816129 4.898923 3.657939 3.542519 4.732905 18 H 4.811881 4.314564 3.071755 2.136746 3.007739 19 H 4.221686 2.938073 2.159314 3.154757 4.367725 6 7 8 9 10 6 C 0.000000 7 H 4.867308 0.000000 8 H 2.166456 4.865724 0.000000 9 H 3.396436 2.639088 2.475601 0.000000 10 C 4.356662 1.108408 4.714290 2.738379 0.000000 11 C 3.855284 3.811758 5.437563 4.682410 2.930338 12 H 2.147778 5.464565 4.301937 4.945235 4.713299 13 H 1.088587 5.939001 2.502078 4.300180 5.445009 14 H 4.120636 4.831088 5.928011 5.471090 3.871864 15 S 5.501034 3.530702 6.676180 5.235412 2.679318 16 O 5.304680 1.982803 6.018097 4.175921 1.472423 17 O 5.740984 4.056263 6.797742 5.374930 3.070560 18 H 4.278165 4.070885 5.876972 5.159440 3.417396 19 H 4.803811 1.822134 5.003625 2.959410 1.110641 11 12 13 14 15 11 C 0.000000 12 H 2.769980 0.000000 13 H 4.726360 2.474662 0.000000 14 H 1.096411 2.590368 4.831757 0.000000 15 S 2.004785 4.716213 6.473561 2.522539 0.000000 16 O 2.651999 5.103381 6.368749 3.587581 1.669349 17 O 2.809766 5.102052 6.681781 2.980609 1.462157 18 H 1.100059 3.084533 5.090560 1.784681 2.482858 19 H 3.512589 5.236855 5.866025 4.268375 2.928987 16 17 18 19 16 O 0.000000 17 O 2.561985 0.000000 18 H 2.909602 3.633867 0.000000 19 H 2.063189 2.776270 4.210743 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): 2.2548346 0.6602845 0.5652226 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 338.6769000321 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000488 0.000240 0.000079 Rot= 1.000000 0.000041 -0.000019 0.000036 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) = -0.595679473184E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9983 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=1.26D-02 Max=9.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.42D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.46D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.54D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.43D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.75D-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 -0.008945495 0.000116479 -0.000985738 2 6 -0.009143885 -0.000220721 -0.001430418 3 6 -0.007268106 0.000232063 -0.002530427 4 6 -0.009248975 0.000766841 0.001764672 5 6 -0.009858860 0.000649520 -0.000671334 6 6 -0.008674604 0.000451295 -0.001938897 7 1 0.000365423 0.000404393 0.000027802 8 1 -0.000802466 0.000077198 0.000006374 9 1 -0.000817808 -0.000012731 -0.000065702 10 6 -0.002933575 0.001563843 -0.002170215 11 6 -0.015500576 0.008290496 0.007751419 12 1 -0.000806982 0.000057288 -0.000013616 13 1 -0.000748218 0.000001049 -0.000263026 14 1 -0.000797390 0.000342456 0.000483877 15 16 0.051111723 -0.015859925 -0.002626539 16 8 0.024862248 0.005255873 0.005651458 17 8 -0.000590726 -0.002994516 -0.003417167 18 1 -0.000783658 0.000127316 0.000500356 19 1 0.000581933 0.000751783 -0.000072877 ------------------------------------------------------------------- Cartesian Forces: Max 0.051111723 RMS 0.008838296 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 = 0.000004960 at pt 33 Maximum DWI gradient std dev = 0.003727726 at pt 35 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 = 0.35039 NET REACTION COORDINATE UP TO THIS POINT = 3.85934 # 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 3.220360 0.602893 0.218794 2 6 0 2.039377 1.340231 0.090444 3 6 0 0.784444 0.717331 -0.119386 4 6 0 0.720405 -0.681092 -0.202215 5 6 0 1.928271 -1.418838 -0.074703 6 6 0 3.161529 -0.795194 0.141247 7 1 0 -0.327218 2.433148 -0.868355 8 1 0 4.170753 1.107319 0.378781 9 1 0 2.088383 2.426953 0.156095 10 6 0 -0.476962 1.566429 -0.191317 11 6 0 -0.611040 -1.345764 -0.447751 12 1 0 1.892239 -2.505038 -0.139817 13 1 0 4.066994 -1.389959 0.247540 14 1 0 -0.675967 -2.290120 0.109923 15 16 0 -2.288771 -0.393912 -0.072951 16 8 0 -1.712208 1.029408 -0.740908 17 8 0 -2.406920 -0.239732 1.376419 18 1 0 -0.697077 -1.574315 -1.523106 19 1 0 -0.729186 1.922337 0.831370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398164 0.000000 3 C 2.461940 1.416647 0.000000 4 C 2.841767 2.431271 1.402337 0.000000 5 C 2.417236 2.766239 2.423543 1.421080 0.000000 6 C 1.401471 2.412850 2.829522 2.467807 1.398747 7 H 4.137274 2.777505 2.177331 3.352573 4.533752 8 H 1.087791 2.163366 3.444903 3.929488 3.408203 9 H 2.147673 1.089806 2.167707 3.414630 3.856036 10 C 3.842757 2.542147 1.522263 2.546597 3.835435 11 C 4.349847 3.811683 2.512282 1.508251 2.567607 12 H 3.398785 3.854966 3.407535 2.168840 1.088746 13 H 2.165427 3.404387 3.917965 3.450280 2.163056 14 H 4.854147 4.533532 3.351141 2.153197 2.752322 15 S 5.606180 4.665491 3.268281 3.025611 4.339806 16 O 5.043131 3.855145 2.591708 3.022186 4.437435 17 O 5.806582 4.890764 3.652151 3.530871 4.721221 18 H 4.808406 4.311183 3.068709 2.133508 3.002415 19 H 4.208931 2.924510 2.155702 3.153959 4.364230 6 7 8 9 10 6 C 0.000000 7 H 4.859304 0.000000 8 H 2.166682 4.852310 0.000000 9 H 3.396188 2.623864 2.475336 0.000000 10 C 4.350457 1.109957 4.705002 2.728038 0.000000 11 C 3.857761 3.812825 5.437492 4.678131 2.926534 12 H 2.147943 5.462823 4.302289 4.944752 4.710903 13 H 1.088536 5.930469 2.502876 4.300242 5.438783 14 H 4.118515 4.836105 5.924996 5.467590 3.873411 15 S 5.469248 3.531660 6.647045 5.212410 2.672002 16 O 5.278322 1.976089 5.989074 4.147559 1.454742 17 O 5.730778 4.063060 6.787903 5.367323 3.073232 18 H 4.273867 4.077408 5.874020 5.156419 3.418536 19 H 4.795718 1.819772 4.987835 2.940974 1.111835 11 12 13 14 15 11 C 0.000000 12 H 2.775815 0.000000 13 H 4.729628 2.474470 0.000000 14 H 1.098646 2.589256 4.829587 0.000000 15 S 1.965013 4.684247 6.441317 2.496033 0.000000 16 O 2.634379 5.083863 6.342677 3.580080 1.674643 17 O 2.788564 5.090516 6.671504 2.967204 1.462328 18 H 1.102736 3.079658 5.085818 1.783144 2.455563 19 H 3.511494 5.236099 5.857944 4.274121 2.935150 16 17 18 19 16 O 0.000000 17 O 2.564452 0.000000 18 H 2.902017 3.621039 0.000000 19 H 2.058084 2.790415 4.215586 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): 2.2563219 0.6666796 0.5695239 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 339.2447947185 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000514 0.000238 0.000096 Rot= 1.000000 0.000046 -0.000021 0.000040 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) = -0.642121026612E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9981 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=1.26D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=4.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.43D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.49D-08 Max=6.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.41D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.96D-09 Max=2.68D-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 -0.008289051 -0.000028779 -0.000969285 2 6 -0.007584935 0.000276281 -0.001324925 3 6 -0.005685250 0.000373676 -0.001616981 4 6 -0.008511390 0.000773756 0.001680054 5 6 -0.009532454 0.000337712 -0.000531493 6 6 -0.008841421 0.000293425 -0.001921614 7 1 0.000387344 0.000487654 0.000054062 8 1 -0.000711734 0.000003213 -0.000001271 9 1 -0.000676469 0.000030685 -0.000082707 10 6 0.001087089 0.004821187 -0.000019566 11 6 -0.010928616 0.004693142 0.006386300 12 1 -0.000803473 0.000029962 -0.000009378 13 1 -0.000755627 -0.000010268 -0.000264551 14 1 -0.000546477 0.000138199 0.000455188 15 16 0.044224120 -0.012644528 -0.002064154 16 8 0.017241491 0.002658272 0.002946805 17 8 0.000046364 -0.002869197 -0.003151364 18 1 -0.000561638 -0.000118800 0.000427859 19 1 0.000442125 0.000754408 0.000007021 ------------------------------------------------------------------- Cartesian Forces: Max 0.044224120 RMS 0.007345356 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 = 0.000002911 at pt 33 Maximum DWI gradient std dev = 0.002588573 at pt 35 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 = 0.35067 NET REACTION COORDINATE UP TO THIS POINT = 4.21001 # 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 3.209240 0.602700 0.217432 2 6 0 2.029705 1.340971 0.088679 3 6 0 0.777212 0.718134 -0.121046 4 6 0 0.709052 -0.679877 -0.199893 5 6 0 1.915134 -1.418587 -0.075341 6 6 0 3.149063 -0.794942 0.138575 7 1 0 -0.320952 2.441707 -0.867362 8 1 0 4.159694 1.106661 0.378632 9 1 0 2.078295 2.427795 0.154561 10 6 0 -0.474445 1.574371 -0.190668 11 6 0 -0.623720 -1.341467 -0.439638 12 1 0 1.878804 -2.504765 -0.139933 13 1 0 4.054321 -1.390339 0.243116 14 1 0 -0.683042 -2.289079 0.117393 15 16 0 -2.267094 -0.399831 -0.073966 16 8 0 -1.696500 1.031592 -0.738607 17 8 0 -2.406472 -0.242719 1.373302 18 1 0 -0.704595 -1.578397 -1.516243 19 1 0 -0.722981 1.935040 0.831867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397471 0.000000 3 C 2.458180 1.414443 0.000000 4 C 2.840793 2.431300 1.401890 0.000000 5 C 2.417856 2.766802 2.421267 1.419803 0.000000 6 C 1.401158 2.411966 2.825328 2.466060 1.399026 7 H 4.125649 2.766084 2.175697 3.354208 4.530922 8 H 1.087807 2.162366 3.441194 3.928529 3.408961 9 H 2.148013 1.089903 2.166038 3.414394 3.856700 10 C 3.831479 2.530470 1.518103 2.546053 3.831604 11 C 4.347770 3.809889 2.511188 1.507136 2.566016 12 H 3.399133 3.855479 3.406015 2.168440 1.088702 13 H 2.164954 3.403377 3.913785 3.448454 2.162945 14 H 4.849974 4.531785 3.351496 2.151308 2.746893 15 S 5.574964 4.638893 3.243434 2.991944 4.304521 16 O 5.016397 3.829454 2.568830 3.001003 4.414431 17 O 5.795428 4.882416 3.645841 3.517462 4.707176 18 H 4.804260 4.309858 3.068612 2.130379 2.994114 19 H 4.197025 2.912478 2.153946 3.154843 4.362281 6 7 8 9 10 6 C 0.000000 7 H 4.850651 0.000000 8 H 2.166817 4.838496 0.000000 9 H 3.396003 2.607856 2.475444 0.000000 10 C 4.341873 1.110741 4.692345 2.713670 0.000000 11 C 3.855763 3.819296 5.435434 4.675606 2.930252 12 H 2.148166 5.462203 4.302762 4.945369 4.709534 13 H 1.088540 5.921212 2.502894 4.300078 5.430230 14 H 4.113140 4.845739 5.920421 5.465827 3.881322 15 S 5.434708 3.534301 6.616492 5.189423 2.669210 16 O 5.252157 1.974115 5.962287 4.122646 1.445082 17 O 5.717820 4.071377 6.776778 5.360048 3.079049 18 H 4.266486 4.090167 5.870383 5.156127 3.427836 19 H 4.788129 1.818163 4.973143 2.923816 1.112398 11 12 13 14 15 11 C 0.000000 12 H 2.775917 0.000000 13 H 4.727855 2.474175 0.000000 14 H 1.100805 2.583755 4.823499 0.000000 15 S 1.929008 4.650115 6.406398 2.472872 0.000000 16 O 2.621383 5.064290 6.316761 3.575848 1.678184 17 O 2.769873 5.076447 6.658543 2.955521 1.462427 18 H 1.105330 3.070234 5.077203 1.781656 2.431169 19 H 3.515974 5.236941 5.850418 4.284302 2.942183 16 17 18 19 16 O 0.000000 17 O 2.566727 0.000000 18 H 2.898385 3.609693 0.000000 19 H 2.056780 2.805339 4.225896 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): 2.2547316 0.6735295 0.5739497 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 339.7784316918 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000518 0.000203 0.000107 Rot= 1.000000 0.000058 -0.000022 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) = -0.680174738741E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9980 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=1.26D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=6.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=4.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.88D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.40D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.46D-08 Max=6.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.41D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.28D-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 -0.007239615 -0.000238953 -0.000932704 2 6 -0.005987705 0.000718365 -0.001135314 3 6 -0.004507624 0.000722453 -0.000750649 4 6 -0.007330051 0.000944437 0.001560581 5 6 -0.008796289 0.000037504 -0.000365495 6 6 -0.008496092 0.000055122 -0.001797878 7 1 0.000337061 0.000500007 0.000058709 8 1 -0.000587245 -0.000076221 -0.000017120 9 1 -0.000510072 0.000066302 -0.000095646 10 6 0.002077641 0.006012086 0.000775374 11 6 -0.006745492 0.001413459 0.004966445 12 1 -0.000768901 0.000004854 -0.000004256 13 1 -0.000726497 -0.000034646 -0.000252642 14 1 -0.000307496 -0.000023474 0.000439444 15 16 0.036359806 -0.009380286 -0.001609320 16 8 0.012488235 0.001607454 0.001522880 17 8 0.000786446 -0.002700867 -0.002752092 18 1 -0.000340470 -0.000348335 0.000362191 19 1 0.000294361 0.000720739 0.000027491 ------------------------------------------------------------------- Cartesian Forces: Max 0.036359806 RMS 0.005964832 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 = 0.000002039 at pt 33 Maximum DWI gradient std dev = 0.002452161 at pt 36 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 = 0.35100 NET REACTION COORDINATE UP TO THIS POINT = 4.56101 # 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 3.197483 0.602071 0.215811 2 6 0 2.020401 1.342525 0.086878 3 6 0 0.770001 0.719820 -0.121700 4 6 0 0.697300 -0.677994 -0.197270 5 6 0 1.900499 -1.418732 -0.075820 6 6 0 3.134695 -0.795098 0.135577 7 1 0 -0.314668 2.451991 -0.866281 8 1 0 4.148705 1.104316 0.378015 9 1 0 2.069283 2.429421 0.152466 10 6 0 -0.470969 1.585069 -0.189119 11 6 0 -0.632744 -1.341301 -0.432002 12 1 0 1.863193 -2.504873 -0.139959 13 1 0 4.039673 -1.391380 0.238034 14 1 0 -0.687136 -2.290572 0.126516 15 16 0 -2.245549 -0.405061 -0.074989 16 8 0 -1.682152 1.033455 -0.737119 17 8 0 -2.404898 -0.246187 1.370021 18 1 0 -0.709490 -1.587918 -1.509076 19 1 0 -0.718231 1.949739 0.832523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396574 0.000000 3 C 2.453659 1.412362 0.000000 4 C 2.839035 2.431838 1.401742 0.000000 5 C 2.418855 2.768644 2.419408 1.418144 0.000000 6 C 1.400879 2.411111 2.820097 2.462803 1.398874 7 H 4.114405 2.755353 2.175162 3.356853 4.529271 8 H 1.087834 2.161292 3.437032 3.926803 3.409716 9 H 2.148501 1.089970 2.164726 3.414774 3.858613 10 C 3.819397 2.518318 1.514335 2.546836 3.828776 11 C 4.343616 3.809375 2.512410 1.504690 2.559333 12 H 3.400000 3.857284 3.405002 2.167966 1.088672 13 H 2.164169 3.402139 3.908622 3.445267 2.162248 14 H 4.844133 4.531194 3.353702 2.149862 2.738047 15 S 5.543057 4.612872 3.218864 2.958007 4.268167 16 O 4.990492 3.805705 2.547580 2.980316 4.391575 17 O 5.782595 4.873779 3.638459 3.502354 4.690604 18 H 4.799555 4.311249 3.072354 2.127876 2.982431 19 H 4.186807 2.902550 2.153620 3.157401 4.362274 6 7 8 9 10 6 C 0.000000 7 H 4.842047 0.000000 8 H 2.166740 4.825578 0.000000 9 H 3.396015 2.592600 2.476040 0.000000 10 C 4.332602 1.111096 4.679119 2.698609 0.000000 11 C 3.848907 3.831297 5.431337 4.675564 2.940885 12 H 2.148481 5.462703 4.303266 4.947246 4.709390 13 H 1.088593 5.911962 2.501995 4.299801 5.421033 14 H 4.104013 4.859659 5.913871 5.465973 3.894476 15 S 5.398472 3.537965 6.585584 5.167572 2.668853 16 O 5.225632 1.974574 5.936955 4.100409 1.439287 17 O 5.701951 4.080475 6.764439 5.353467 3.086178 18 H 4.255727 4.109736 5.866114 5.159585 3.444854 19 H 4.781726 1.816881 4.960683 2.909090 1.112598 11 12 13 14 15 11 C 0.000000 12 H 2.769276 0.000000 13 H 4.720481 2.473825 0.000000 14 H 1.102731 2.573152 4.812868 0.000000 15 S 1.898722 4.614671 6.369837 2.454467 0.000000 16 O 2.614157 5.044386 6.290471 3.575622 1.680821 17 O 2.754467 5.059476 6.642692 2.945594 1.462425 18 H 1.107609 3.055158 5.064146 1.780277 2.411479 19 H 3.526652 5.239564 5.844154 4.298796 2.949807 16 17 18 19 16 O 0.000000 17 O 2.569024 0.000000 18 H 2.900617 3.600535 0.000000 19 H 2.057304 2.820610 4.242426 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): 2.2499563 0.6807608 0.5784213 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 340.2737748046 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000506 0.000138 0.000113 Rot= 1.000000 0.000081 -0.000024 0.000044 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) = -0.710853309827E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9979 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=1.26D-02 Max=9.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.60D-04 Max=7.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.38D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.48D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.42D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=3.73D-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 -0.006009451 -0.000458035 -0.000891412 2 6 -0.004540111 0.000979921 -0.000890667 3 6 -0.003651123 0.001109369 -0.000038216 4 6 -0.005903605 0.001175191 0.001386542 5 6 -0.007656721 -0.000165075 -0.000182337 6 6 -0.007603778 -0.000217641 -0.001565380 7 1 0.000253897 0.000456445 0.000044500 8 1 -0.000457044 -0.000138126 -0.000041395 9 1 -0.000347602 0.000085155 -0.000099662 10 6 0.001731538 0.005910783 0.000916005 11 6 -0.003454380 -0.001067714 0.003664014 12 1 -0.000701927 -0.000011354 0.000001829 13 1 -0.000653876 -0.000061294 -0.000226041 14 1 -0.000110646 -0.000116537 0.000435189 15 16 0.028265838 -0.006347965 -0.001373067 16 8 0.009268410 0.001247233 0.000797406 17 8 0.001554692 -0.002505502 -0.002272712 18 1 -0.000147949 -0.000528689 0.000316328 19 1 0.000163837 0.000653834 0.000019075 ------------------------------------------------------------------- Cartesian Forces: Max 0.028265838 RMS 0.004668408 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 = 0.000001395 at pt 33 Maximum DWI gradient std dev = 0.002610618 at pt 36 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 = 0.35104 NET REACTION COORDINATE UP TO THIS POINT = 4.91205 # 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 3.185341 0.600821 0.213837 2 6 0 2.011573 1.344839 0.085176 3 6 0 0.762544 0.722702 -0.121150 4 6 0 0.685573 -0.675152 -0.194384 5 6 0 1.884770 -1.419218 -0.076019 6 6 0 3.118945 -0.795890 0.132385 7 1 0 -0.308986 2.463430 -0.865411 8 1 0 4.138089 1.100105 0.376507 9 1 0 2.061851 2.431750 0.149870 10 6 0 -0.467811 1.597633 -0.187130 11 6 0 -0.638071 -1.345436 -0.424894 12 1 0 1.845521 -2.505293 -0.139806 13 1 0 4.023519 -1.393342 0.232464 14 1 0 -0.687968 -2.294070 0.138272 15 16 0 -2.224793 -0.409358 -0.076204 16 8 0 -1.668672 1.035404 -0.736158 17 8 0 -2.401603 -0.250267 1.366669 18 1 0 -0.711299 -1.603999 -1.501226 19 1 0 -0.715334 1.966298 0.833015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395653 0.000000 3 C 2.448881 1.410566 0.000000 4 C 2.836123 2.432446 1.401886 0.000000 5 C 2.419929 2.771655 2.418523 1.416234 0.000000 6 C 1.400659 2.410648 2.814787 2.458181 1.398269 7 H 4.104194 2.745880 2.175370 3.360078 4.528870 8 H 1.087877 2.160288 3.432842 3.923943 3.410164 9 H 2.149099 1.089995 2.163907 3.415479 3.861650 10 C 3.807877 2.507070 1.511168 2.548705 3.827319 11 C 4.337554 3.810297 2.516184 1.501482 2.547918 12 H 3.401194 3.860273 3.404870 2.167458 1.088654 13 H 2.163233 3.401067 3.903415 3.440913 2.161037 14 H 4.836179 4.531224 3.357410 2.148993 2.725852 15 S 5.511273 4.588033 3.194959 2.924866 4.231823 16 O 4.965158 3.783457 2.527218 2.960066 4.368971 17 O 5.767782 4.864433 3.629339 3.485408 4.671273 18 H 4.794421 4.315825 3.080643 2.126462 2.967310 19 H 4.178896 2.895081 2.154317 3.161542 4.364471 6 7 8 9 10 6 C 0.000000 7 H 4.834199 0.000000 8 H 2.166345 4.814301 0.000000 9 H 3.396383 2.579276 2.476977 0.000000 10 C 4.323871 1.111258 4.666855 2.684866 0.000000 11 C 3.837673 3.848352 5.425369 4.678362 2.957563 12 H 2.148895 5.464121 4.303643 4.950263 4.710387 13 H 1.088678 5.903442 2.500230 4.299570 5.412397 14 H 4.091108 4.876967 5.904914 5.467633 3.911484 15 S 5.361758 3.542044 6.555128 5.147652 2.669701 16 O 5.198969 1.976035 5.912757 4.080641 1.435132 17 O 5.683098 4.089667 6.750667 5.347545 3.093312 18 H 4.241756 4.136436 5.861282 5.167567 3.469378 19 H 4.777265 1.815739 4.951203 2.897600 1.112599 11 12 13 14 15 11 C 0.000000 12 H 2.755862 0.000000 13 H 4.707955 2.473599 0.000000 14 H 1.104333 2.557443 4.797739 0.000000 15 S 1.874970 4.578695 6.332844 2.441305 0.000000 16 O 2.612934 5.024115 6.264031 3.579358 1.682898 17 O 2.742104 5.039114 6.623839 2.936432 1.462345 18 H 1.109373 3.033665 5.046638 1.778959 2.397607 19 H 3.543429 5.243995 5.839912 4.316729 2.957852 16 17 18 19 16 O 0.000000 17 O 2.571385 0.000000 18 H 2.910041 3.593681 0.000000 19 H 2.058573 2.835745 4.265644 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): 2.2422353 0.6882779 0.5828677 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 340.7285149151 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000482 0.000054 0.000127 Rot= 1.000000 0.000118 -0.000026 0.000044 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) = -0.734899296419E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 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=1.26D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=6.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.66D-04 Max=7.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.37D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.53D-08 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.97D-09 Max=3.43D-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 -0.004723578 -0.000624057 -0.000845303 2 6 -0.003289238 0.001010159 -0.000615032 3 6 -0.002933685 0.001346316 0.000469070 4 6 -0.004465762 0.001315001 0.001154811 5 6 -0.006211437 -0.000229981 -0.000007665 6 6 -0.006248165 -0.000451869 -0.001247060 7 1 0.000167957 0.000377675 0.000024591 8 1 -0.000337924 -0.000166734 -0.000069157 9 1 -0.000210455 0.000084057 -0.000089552 10 6 0.001059672 0.005135904 0.000828678 11 6 -0.001336537 -0.002420812 0.002637435 12 1 -0.000601369 -0.000016035 0.000009561 13 1 -0.000541674 -0.000079645 -0.000185637 14 1 0.000016262 -0.000129284 0.000434486 15 16 0.020638021 -0.003842467 -0.001403981 16 8 0.006697248 0.001049616 0.000371926 17 8 0.002272265 -0.002289457 -0.001767561 18 1 -0.000011062 -0.000624869 0.000296892 19 1 0.000059462 0.000556484 0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.020638021 RMS 0.003494005 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 = 0.000000821 at pt 33 Maximum DWI gradient std dev = 0.002581272 at pt 36 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 = 0.35105 NET REACTION COORDINATE UP TO THIS POINT = 5.26310 # 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 3.173106 0.598810 0.211379 2 6 0 2.003309 1.347669 0.083762 3 6 0 0.754725 0.726859 -0.119242 4 6 0 0.674120 -0.671232 -0.191287 5 6 0 1.868470 -1.419861 -0.075811 6 6 0 3.102575 -0.797501 0.129175 7 1 0 -0.304305 2.475474 -0.864897 8 1 0 4.128048 1.094188 0.373577 9 1 0 2.056259 2.434522 0.147077 10 6 0 -0.465591 1.611410 -0.184870 11 6 0 -0.640434 -1.353188 -0.417992 12 1 0 1.826172 -2.505841 -0.139298 13 1 0 4.006596 -1.396378 0.226698 14 1 0 -0.686041 -2.298251 0.154032 15 16 0 -2.205369 -0.412606 -0.077959 16 8 0 -1.656175 1.037560 -0.735691 17 8 0 -2.395733 -0.255178 1.363305 18 1 0 -0.710126 -1.627200 -1.491924 19 1 0 -0.714682 1.984320 0.833209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394812 0.000000 3 C 2.444233 1.409106 0.000000 4 C 2.831974 2.432767 1.402264 0.000000 5 C 2.420658 2.775403 2.418826 1.414303 0.000000 6 C 1.400506 2.410851 2.810300 2.452760 1.397271 7 H 4.095440 2.738062 2.176052 3.363455 4.529597 8 H 1.087944 2.159342 3.428864 3.919872 3.409997 9 H 2.149726 1.089983 2.163569 3.416212 3.865386 10 C 3.797695 2.497437 1.508612 2.551360 3.827315 11 C 4.330068 3.812579 2.522362 1.498169 2.533009 12 H 3.402361 3.864022 3.405693 2.166960 1.088656 13 H 2.162340 3.400497 3.899035 3.435978 2.159547 14 H 4.825895 4.531034 3.361811 2.148598 2.711074 15 S 5.480389 4.564832 3.172103 2.893300 4.196514 16 O 4.940789 3.762910 2.507784 2.940513 4.347123 17 O 5.750495 4.853650 3.617696 3.466100 4.648759 18 H 4.789138 4.323813 3.093806 2.126421 2.949156 19 H 4.173872 2.890410 2.155813 3.167068 4.368917 6 7 8 9 10 6 C 0.000000 7 H 4.827772 0.000000 8 H 2.165598 4.804948 0.000000 9 H 3.397215 2.568664 2.477924 0.000000 10 C 4.316629 1.111331 4.656275 2.673468 0.000000 11 C 3.823388 3.869284 5.417993 4.683823 2.978885 12 H 2.149350 5.466162 4.303705 4.954002 4.712325 13 H 1.088769 5.896328 2.497847 4.299529 5.405241 14 H 4.075104 4.896161 5.893411 5.469863 3.930509 15 S 5.325909 3.546029 6.525831 5.130132 2.671123 16 O 5.173117 1.977838 5.889899 4.063613 1.431851 17 O 5.661146 4.098221 6.734988 5.341716 3.099427 18 H 4.225287 4.170106 5.856105 5.180424 3.500968 19 H 4.775525 1.814719 4.945263 2.889909 1.112472 11 12 13 14 15 11 C 0.000000 12 H 2.736864 0.000000 13 H 4.691735 2.473683 0.000000 14 H 1.105639 2.537784 4.779068 0.000000 15 S 1.857239 4.542985 6.296755 2.432660 0.000000 16 O 2.616932 5.003810 6.238366 3.586141 1.684401 17 O 2.731249 5.014756 6.601819 2.925668 1.462281 18 H 1.110526 3.005730 5.025376 1.777656 2.389620 19 H 3.565105 5.250072 5.838445 4.336187 2.966079 16 17 18 19 16 O 0.000000 17 O 2.573695 0.000000 18 H 2.927087 3.588321 0.000000 19 H 2.060148 2.849962 4.295269 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): 2.2322323 0.6959520 0.5872246 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 341.1434125848 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000456 -0.000033 0.000163 Rot= 1.000000 0.000166 -0.000029 0.000043 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) = -0.753002017769E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9978 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=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=8.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.37D-07 Max=4.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.59D-08 Max=8.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-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 -0.003432571 -0.000681779 -0.000777152 2 6 -0.002230829 0.000830347 -0.000334659 3 6 -0.002248192 0.001333267 0.000746722 4 6 -0.003176665 0.001261431 0.000900189 5 6 -0.004624006 -0.000176690 0.000129730 6 6 -0.004627731 -0.000576157 -0.000892744 7 1 0.000095611 0.000282593 0.000011204 8 1 -0.000233849 -0.000159477 -0.000091582 9 1 -0.000109519 0.000065307 -0.000064075 10 6 0.000449340 0.004016397 0.000673450 11 6 -0.000308126 -0.002651133 0.001938244 12 1 -0.000471922 -0.000011062 0.000018424 13 1 -0.000406030 -0.000084523 -0.000136806 14 1 0.000064328 -0.000071917 0.000419677 15 16 0.013919323 -0.002010213 -0.001612571 16 8 0.004458180 0.000859637 0.000067661 17 8 0.002836942 -0.002042873 -0.001288127 18 1 0.000060730 -0.000614066 0.000301147 19 1 -0.000015013 0.000430911 -0.000008732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013919323 RMS 0.002465540 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 = 0.000000431 at pt 33 Maximum DWI gradient std dev = 0.002979924 at pt 73 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 = 0.35105 NET REACTION COORDINATE UP TO THIS POINT = 5.61415 # 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 3.161210 0.595996 0.208274 2 6 0 1.995696 1.350593 0.082912 3 6 0 0.746541 0.732112 -0.115862 4 6 0 0.663003 -0.666330 -0.187903 5 6 0 1.852125 -1.420396 -0.075040 6 6 0 3.086430 -0.799995 0.126103 7 1 0 -0.300844 2.487643 -0.864547 8 1 0 4.118824 1.086998 0.368631 9 1 0 2.052491 2.437303 0.144723 10 6 0 -0.464688 1.625737 -0.182376 11 6 0 -0.641062 -1.363187 -0.410562 12 1 0 1.805757 -2.506265 -0.138136 13 1 0 3.989693 -1.400559 0.221027 14 1 0 -0.682666 -2.301140 0.175535 15 16 0 -2.187777 -0.414772 -0.080769 16 8 0 -1.645155 1.040023 -0.735912 17 8 0 -2.385993 -0.261271 1.359936 18 1 0 -0.706512 -1.657430 -1.479999 19 1 0 -0.716707 2.002912 0.833164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394115 0.000000 3 C 2.440127 1.407984 0.000000 4 C 2.826918 2.432569 1.402786 0.000000 5 C 2.420703 2.779198 2.420181 1.412574 0.000000 6 C 1.400405 2.411762 2.807309 2.447339 1.396017 7 H 4.088410 2.732153 2.177024 3.366659 4.531155 8 H 1.088036 2.158424 3.425343 3.914920 3.409075 9 H 2.150281 1.089947 2.163581 3.416702 3.869144 10 C 3.789474 2.489893 1.506673 2.554464 3.828586 11 C 4.321878 3.815837 2.530329 1.495249 2.516313 12 H 3.403127 3.867854 3.407275 2.166501 1.088689 13 H 2.161660 3.400579 3.896129 3.431208 2.158066 14 H 4.813507 4.529609 3.365734 2.148375 2.695118 15 S 5.451317 4.543649 3.150681 2.863861 4.163186 16 O 4.918313 3.744693 2.489875 2.922250 4.326821 17 O 5.729982 4.840257 3.602438 3.443291 4.622161 18 H 4.784085 4.335068 3.111614 2.127759 2.928604 19 H 4.172306 2.888862 2.157933 3.173489 4.375245 6 7 8 9 10 6 C 0.000000 7 H 4.823233 0.000000 8 H 2.164579 4.797500 0.000000 9 H 3.398452 2.561122 2.478546 0.000000 10 C 4.311586 1.111343 4.647842 2.664924 0.000000 11 C 3.807806 3.892395 5.409905 4.691193 3.002806 12 H 2.149721 5.468506 4.303329 4.957797 4.714904 13 H 1.088840 5.891120 2.495276 4.299739 5.400251 14 H 4.057334 4.915282 5.879717 5.471277 3.949174 15 S 5.292301 3.549484 6.498499 5.115178 2.672646 16 O 5.149431 1.979728 5.869044 4.049753 1.429324 17 O 5.635599 4.105204 6.716633 5.334715 3.103376 18 H 4.207275 4.210104 5.850913 5.197947 3.538572 19 H 4.777036 1.813871 4.943384 2.886365 1.112248 11 12 13 14 15 11 C 0.000000 12 H 2.714364 0.000000 13 H 4.673778 2.474098 0.000000 14 H 1.106796 2.516489 4.758577 0.000000 15 S 1.844066 4.508431 6.262906 2.426815 0.000000 16 O 2.624780 4.984204 6.214796 3.594508 1.685253 17 O 2.719129 4.985478 6.576052 2.909500 1.462356 18 H 1.111107 2.971971 5.001381 1.776436 2.386669 19 H 3.589317 5.257274 5.840250 4.354136 2.973974 16 17 18 19 16 O 0.000000 17 O 2.575807 0.000000 18 H 2.951435 3.582617 0.000000 19 H 2.061837 2.861910 4.330004 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): 2.2209798 0.7036453 0.5914491 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 341.5255254166 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000439 -0.000110 0.000240 Rot= 1.000000 0.000224 -0.000034 0.000042 Ang= 0.03 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) = -0.765771880242E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9978 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=1.26D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=8.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.37D-07 Max=4.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.65D-08 Max=8.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.46D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=3.30D-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 -0.002194652 -0.000603047 -0.000662206 2 6 -0.001362957 0.000522770 -0.000085072 3 6 -0.001568044 0.001076966 0.000792676 4 6 -0.002080276 0.001000129 0.000674837 5 6 -0.003059323 -0.000071411 0.000215092 6 6 -0.002987727 -0.000550034 -0.000565167 7 1 0.000043580 0.000186104 0.000010967 8 1 -0.000145118 -0.000124558 -0.000099251 9 1 -0.000046385 0.000036575 -0.000029269 10 6 0.000014095 0.002728553 0.000497684 11 6 -0.000001681 -0.002107743 0.001463194 12 1 -0.000325957 -0.000001990 0.000026402 13 1 -0.000267499 -0.000074718 -0.000089433 14 1 0.000051416 0.000026238 0.000363195 15 16 0.008272789 -0.000788028 -0.001788316 16 8 0.002535461 0.000684108 -0.000172996 17 8 0.003098254 -0.001725357 -0.000859092 18 1 0.000081288 -0.000498546 0.000319742 19 1 -0.000057263 0.000283986 -0.000012986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272789 RMS 0.001591522 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.006020437 at pt 14 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 = 0.35081 NET REACTION COORDINATE UP TO THIS POINT = 5.96496 # 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 3.150336 0.592532 0.204376 2 6 0 1.988839 1.353047 0.083021 3 6 0 0.738129 0.737955 -0.110961 4 6 0 0.652335 -0.660856 -0.183853 5 6 0 1.836434 -1.420600 -0.073419 6 6 0 3.071490 -0.803222 0.123218 7 1 0 -0.298713 2.499439 -0.863486 8 1 0 4.110840 1.079274 0.361102 9 1 0 2.050216 2.439525 0.143793 10 6 0 -0.465471 1.639526 -0.179595 11 6 0 -0.641248 -1.373751 -0.401718 12 1 0 1.785325 -2.506370 -0.135769 13 1 0 3.973766 -1.405745 0.215458 14 1 0 -0.679813 -2.300439 0.204404 15 16 0 -2.172887 -0.415686 -0.085283 16 8 0 -1.636501 1.043049 -0.737331 17 8 0 -2.370482 -0.268941 1.356573 18 1 0 -0.700998 -1.693870 -1.464134 19 1 0 -0.721923 2.020071 0.833279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393623 0.000000 3 C 2.437074 1.407211 0.000000 4 C 2.821650 2.431720 1.403333 0.000000 5 C 2.419961 2.782233 2.422198 1.411204 0.000000 6 C 1.400333 2.413140 2.806179 2.442718 1.394699 7 H 4.083205 2.728183 2.178110 3.369549 4.533185 8 H 1.088140 2.157585 3.422649 3.909767 3.407507 9 H 2.150655 1.089906 2.163749 3.416691 3.872137 10 C 3.783873 2.484889 1.505388 2.557589 3.830720 11 C 4.313900 3.819392 2.539001 1.492999 2.499777 12 H 3.403256 3.870967 3.409234 2.166080 1.088759 13 H 2.161312 3.401236 3.895041 3.427275 2.156817 14 H 4.799930 4.525969 3.367767 2.147929 2.680075 15 S 5.425597 4.525119 3.131383 2.837552 4.133358 16 O 4.899346 3.729902 2.474731 2.906613 4.309481 17 O 5.705184 4.822495 3.582032 3.415250 4.590135 18 H 4.779575 4.348863 3.133040 2.130200 2.906428 19 H 4.174659 2.890682 2.160362 3.179703 4.382410 6 7 8 9 10 6 C 0.000000 7 H 4.820729 0.000000 8 H 2.163476 4.791727 0.000000 9 H 3.399828 2.556495 2.478645 0.000000 10 C 4.309154 1.111291 4.642075 2.659559 0.000000 11 C 3.792820 3.915631 5.401997 4.699216 3.026562 12 H 2.149886 5.470915 4.302528 4.960867 4.717675 13 H 1.088873 5.888010 2.493055 4.300149 5.397830 14 H 4.039867 4.931983 5.864927 5.470282 3.964432 15 S 5.262807 3.551912 6.474518 5.102871 2.673585 16 O 5.129760 1.981582 5.851479 4.039605 1.427644 17 O 5.605504 4.109114 6.694489 5.324395 3.103405 18 H 4.188628 4.255168 5.845990 5.219153 3.580090 19 H 4.781752 1.813260 4.946075 2.887228 1.111978 11 12 13 14 15 11 C 0.000000 12 H 2.691061 0.000000 13 H 4.656209 2.474674 0.000000 14 H 1.107981 2.497004 4.738818 0.000000 15 S 1.834104 4.476712 6.233137 2.421876 0.000000 16 O 2.635164 4.966804 6.195119 3.602920 1.685462 17 O 2.702303 4.950142 6.545528 2.883199 1.462712 18 H 1.111204 2.933686 4.975687 1.775498 2.387769 19 H 3.612445 5.264411 5.845290 4.366242 2.980262 16 17 18 19 16 O 0.000000 17 O 2.577689 0.000000 18 H 2.982303 3.574072 0.000000 19 H 2.063454 2.869000 4.367139 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): 2.2097970 0.7111339 0.5954757 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 341.8827747016 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000434 -0.000175 0.000372 Rot= 1.000000 0.000283 -0.000040 0.000039 Ang= 0.03 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) = -0.773876760657E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9977 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=1.26D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.80D-04 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.36D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.68D-08 Max=8.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.47D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.21D-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 -0.001134018 -0.000400068 -0.000482307 2 6 -0.000706271 0.000214453 0.000083536 3 6 -0.000922274 0.000655695 0.000637212 4 6 -0.001171046 0.000584893 0.000492400 5 6 -0.001657452 0.000003654 0.000248286 6 6 -0.001555190 -0.000383367 -0.000316629 7 1 0.000012895 0.000101140 0.000022378 8 1 -0.000076539 -0.000075354 -0.000085334 9 1 -0.000016620 0.000009715 0.000001329 10 6 -0.000207776 0.001449916 0.000333922 11 6 -0.000009875 -0.001291159 0.001005767 12 1 -0.000181003 0.000004392 0.000031260 13 1 -0.000143571 -0.000050290 -0.000053944 14 1 0.000011343 0.000128233 0.000236189 15 16 0.003858886 -0.000042778 -0.001659528 16 8 0.001055860 0.000515994 -0.000334628 17 8 0.002837204 -0.001256411 -0.000490814 18 1 0.000072457 -0.000303767 0.000338641 19 1 -0.000067010 0.000135109 -0.000007735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858886 RMS 0.000895306 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 = 0.000000185 at pt 18 Maximum DWI gradient std dev = 0.015802652 at pt 74 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 = 0.34995 NET REACTION COORDINATE UP TO THIS POINT = 6.31491 # 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 3.141317 0.589085 0.199694 2 6 0 1.982664 1.354422 0.084555 3 6 0 0.729832 0.743090 -0.104636 4 6 0 0.642658 -0.656031 -0.178459 5 6 0 1.822803 -1.420572 -0.070321 6 6 0 3.059178 -0.806528 0.120352 7 1 0 -0.297920 2.510245 -0.859293 8 1 0 4.104484 1.072527 0.350794 9 1 0 2.048300 2.440617 0.145393 10 6 0 -0.468332 1.650652 -0.176106 11 6 0 -0.642103 -1.383190 -0.391504 12 1 0 1.767174 -2.506306 -0.131017 13 1 0 3.960535 -1.410919 0.209246 14 1 0 -0.680063 -2.294685 0.239471 15 16 0 -2.162236 -0.414872 -0.091923 16 8 0 -1.631357 1.046888 -0.740933 17 8 0 -2.347183 -0.277728 1.353388 18 1 0 -0.694113 -1.733402 -1.444413 19 1 0 -0.730917 2.031505 0.834843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393368 0.000000 3 C 2.435486 1.406807 0.000000 4 C 2.817199 2.430373 1.403777 0.000000 5 C 2.418699 2.783906 2.424293 1.410305 0.000000 6 C 1.400278 2.414512 2.806740 2.439571 1.393567 7 H 4.079297 2.725406 2.179132 3.372465 4.535555 8 H 1.088227 2.156958 3.421143 3.905414 3.405723 9 H 2.150769 1.089876 2.163901 3.416129 3.873779 10 C 3.781233 2.482555 1.504784 2.560292 3.833133 11 C 4.307395 3.822375 2.546678 1.491563 2.486025 12 H 3.402805 3.872741 3.411063 2.165711 1.088851 13 H 2.161302 3.402151 3.895602 3.424687 2.155957 14 H 4.787552 4.519966 3.366644 2.146961 2.669154 15 S 5.405612 4.510181 3.115300 2.816571 4.110041 16 O 4.885978 3.719833 2.464221 2.896110 4.297593 17 O 5.675034 4.798065 3.554705 3.380654 4.552123 18 H 4.775726 4.363202 3.155256 2.133149 2.884590 19 H 4.180692 2.895669 2.162503 3.183761 4.388353 6 7 8 9 10 6 C 0.000000 7 H 4.819834 0.000000 8 H 2.162549 4.786701 0.000000 9 H 3.400949 2.553231 2.478256 0.000000 10 C 4.309171 1.111163 4.639235 2.657225 0.000000 11 C 3.780743 3.936511 5.395521 4.706169 3.046439 12 H 2.149815 5.473644 4.301535 4.962608 4.720151 13 H 1.088869 5.886573 2.491639 4.300588 5.397831 14 H 4.026254 4.943750 5.851701 5.465885 3.972810 15 S 5.240383 3.552581 6.456015 5.093010 2.672599 16 O 5.116453 1.983300 5.838870 4.033353 1.426951 17 O 5.570346 4.107095 6.667263 5.307441 3.096463 18 H 4.170705 4.302078 5.841450 5.241255 3.620968 19 H 4.788502 1.812946 4.953286 2.892536 1.111763 11 12 13 14 15 11 C 0.000000 12 H 2.670929 0.000000 13 H 4.641762 2.475173 0.000000 14 H 1.109231 2.484153 4.724099 0.000000 15 S 1.827072 4.451504 6.210567 2.416683 0.000000 16 O 2.646885 4.954513 6.181660 3.610022 1.685166 17 O 2.678431 4.908967 6.510031 2.843979 1.463536 18 H 1.110843 2.894879 4.950185 1.775022 2.392308 19 H 3.629318 5.269257 5.852468 4.367261 2.982000 16 17 18 19 16 O 0.000000 17 O 2.579378 0.000000 18 H 3.017172 3.560804 0.000000 19 H 2.064784 2.865966 4.401237 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): 2.2003246 0.7179614 0.5991585 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 342.2150172855 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000434 -0.000227 0.000545 Rot= 1.000000 0.000307 -0.000047 0.000029 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778173163613E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9977 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=1.26D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.77D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.33D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.63D-08 Max=8.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.46D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-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 -0.000411751 -0.000142191 -0.000252774 2 6 -0.000294853 0.000021713 0.000119251 3 6 -0.000394315 0.000211807 0.000357406 4 6 -0.000478812 0.000144312 0.000287928 5 6 -0.000581983 0.000006936 0.000210908 6 6 -0.000533193 -0.000147919 -0.000151072 7 1 -0.000000857 0.000037708 0.000034269 8 1 -0.000035890 -0.000027589 -0.000051070 9 1 -0.000010896 -0.000004282 0.000012865 10 6 -0.000213716 0.000441356 0.000216425 11 6 -0.000049954 -0.000614929 0.000401988 12 1 -0.000061469 0.000004418 0.000028578 13 1 -0.000051397 -0.000017201 -0.000030374 14 1 -0.000019393 0.000185725 0.000039202 15 16 0.001080581 0.000218538 -0.000969655 16 8 0.000225275 0.000287488 -0.000335278 17 8 0.001835770 -0.000548095 -0.000239938 18 1 0.000045423 -0.000078609 0.000319665 19 1 -0.000048571 0.000020815 0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835770 RMS 0.000394107 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 = 0.000000220 at pt 13 Maximum DWI gradient std dev = 0.048051441 at pt 37 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 = 0.34846 NET REACTION COORDINATE UP TO THIS POINT = 6.66337 # 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 3.133882 0.587454 0.194859 2 6 0 1.975483 1.354287 0.088163 3 6 0 0.721540 0.744526 -0.096857 4 6 0 0.634990 -0.654928 -0.172234 5 6 0 1.813525 -1.421219 -0.065119 6 6 0 3.050929 -0.808150 0.117723 7 1 0 -0.299553 2.520383 -0.843228 8 1 0 4.098597 1.070155 0.338565 9 1 0 2.042720 2.440283 0.150629 10 6 0 -0.474404 1.654917 -0.168948 11 6 0 -0.644231 -1.390340 -0.386232 12 1 0 1.755847 -2.507074 -0.122600 13 1 0 3.952464 -1.412878 0.202161 14 1 0 -0.685282 -2.289977 0.262483 15 16 0 -2.156604 -0.413018 -0.098830 16 8 0 -1.629259 1.049608 -0.749228 17 8 0 -2.315349 -0.279393 1.351213 18 1 0 -0.687766 -1.761277 -1.431460 19 1 0 -0.746348 2.026588 0.843010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.434987 1.406561 0.000000 4 C 2.814735 2.429336 1.404153 0.000000 5 C 2.417788 2.784450 2.425673 1.409829 0.000000 6 C 1.400193 2.415283 2.807650 2.438096 1.393002 7 H 4.074594 2.720857 2.180222 3.377307 4.539469 8 H 1.088268 2.156628 3.420547 3.902999 3.404624 9 H 2.150713 1.089867 2.163875 3.415593 3.874310 10 C 3.780418 2.481619 1.504756 2.562450 3.835103 11 C 4.303890 3.823732 2.550827 1.490983 2.478836 12 H 3.402333 3.873341 3.412237 2.165463 1.088904 13 H 2.161356 3.402742 3.896495 3.423491 2.155590 14 H 4.782279 4.515608 3.363998 2.146039 2.665726 15 S 5.392257 4.498053 3.102197 2.803018 4.096282 16 O 4.877746 3.713250 2.458642 2.892264 4.292523 17 O 5.637614 4.761874 3.516819 3.341619 4.511913 18 H 4.771420 4.371372 3.169599 2.135262 2.870363 19 H 4.188961 2.903472 2.163730 3.182663 4.389194 6 7 8 9 10 6 C 0.000000 7 H 4.819574 0.000000 8 H 2.162038 4.779490 0.000000 9 H 3.401454 2.545665 2.477742 0.000000 10 C 4.310088 1.110971 4.638088 2.656095 0.000000 11 C 3.774536 3.952392 5.392011 4.709734 3.057719 12 H 2.149730 5.478987 4.300898 4.963194 4.722112 13 H 1.088848 5.885833 2.491067 4.300771 5.398727 14 H 4.021945 4.950853 5.846519 5.461672 3.974015 15 S 5.226991 3.550719 6.443498 5.083097 2.666658 16 O 5.109504 1.984977 5.830271 4.028294 1.427170 17 O 5.531548 4.088734 6.632152 5.275491 3.072706 18 H 4.157675 4.339279 5.836032 5.254681 3.648266 19 H 4.793860 1.812969 4.964144 2.903349 1.111824 11 12 13 14 15 11 C 0.000000 12 H 2.660257 0.000000 13 H 4.634255 2.475452 0.000000 14 H 1.109894 2.480832 4.720342 0.000000 15 S 1.823467 4.437670 6.197663 2.412118 0.000000 16 O 2.656199 4.949908 6.174513 3.614897 1.685343 17 O 2.654346 4.869222 6.472294 2.808006 1.464814 18 H 1.109952 2.870639 4.931717 1.774535 2.398165 19 H 3.632748 5.267587 5.858281 4.355855 2.971121 16 17 18 19 16 O 0.000000 17 O 2.578530 0.000000 18 H 3.041862 3.547996 0.000000 19 H 2.066216 2.835063 4.418662 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): 2.1946602 0.7236877 0.6026594 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 342.5416090752 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= -0.000494 -0.000248 0.000587 Rot= 1.000000 0.000105 -0.000042 -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) = -0.779584008752E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9977 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=1.26D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=6.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=8.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.28D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.52D-08 Max=8.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.97D-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 -0.000067458 0.000010835 -0.000016646 2 6 -0.000053236 -0.000017868 0.000044177 3 6 -0.000055440 -0.000005366 0.000063019 4 6 -0.000053018 -0.000038699 0.000016850 5 6 -0.000024178 -0.000002593 0.000035302 6 6 -0.000054369 -0.000000639 -0.000009661 7 1 -0.000019079 -0.000025029 0.000037189 8 1 -0.000019492 -0.000003815 -0.000007449 9 1 -0.000005116 -0.000003395 0.000005499 10 6 -0.000101274 -0.000013295 0.000079778 11 6 -0.000009145 -0.000146784 -0.000118548 12 1 0.000000353 0.000003220 0.000004749 13 1 -0.000009163 0.000002323 -0.000003709 14 1 -0.000011450 0.000077475 -0.000065560 15 16 0.000065064 -0.000011314 0.000106510 16 8 0.000065541 0.000012921 -0.000095680 17 8 0.000356860 0.000148338 -0.000164516 18 1 0.000007934 0.000041445 0.000118469 19 1 -0.000013333 -0.000027760 -0.000029774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356860 RMS 0.000074449 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 = 0.000000152 at pt 46 Maximum DWI gradient std dev = 0.171408217 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 3.134072 0.587469 0.194887 2 6 0 1.975717 1.354297 0.088036 3 6 0 0.721774 0.744539 -0.097031 4 6 0 0.635184 -0.654912 -0.172331 5 6 0 1.813747 -1.421187 -0.065257 6 6 0 3.051124 -0.808135 0.117684 7 1 0 -0.299451 2.519967 -0.844027 8 1 0 4.098744 1.070157 0.338729 9 1 0 2.042963 2.440293 0.150451 10 6 0 -0.474159 1.654939 -0.169233 11 6 0 -0.644114 -1.390241 -0.386123 12 1 0 1.756100 -2.507034 -0.122806 13 1 0 3.952637 -1.412874 0.202156 14 1 0 -0.685196 -2.289760 0.262399 15 16 0 -2.156682 -0.413056 -0.098666 16 8 0 -1.629286 1.049663 -0.748764 17 8 0 -2.316488 -0.279589 1.351045 18 1 0 -0.687842 -1.760967 -1.431151 19 1 0 -0.745749 2.027200 0.842515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393280 0.000000 3 C 2.434968 1.406566 0.000000 4 C 2.814747 2.429350 1.404147 0.000000 5 C 2.417774 2.784429 2.425651 1.409842 0.000000 6 C 1.400196 2.415262 2.807626 2.438104 1.392982 7 H 4.074675 2.721014 2.180149 3.377066 4.539249 8 H 1.088241 2.156577 3.420502 3.902985 3.404586 9 H 2.150687 1.089865 2.163879 3.415600 3.874287 10 C 3.780398 2.481626 1.504758 2.562433 3.835085 11 C 4.303905 3.823720 2.550786 1.490979 2.478910 12 H 3.402306 3.873315 3.412217 2.165471 1.088899 13 H 2.161358 3.402715 3.896462 3.423484 2.155557 14 H 4.782239 4.515531 3.363885 2.145955 2.665801 15 S 5.392523 4.498346 3.102505 2.803290 4.096554 16 O 4.877877 3.713366 2.458728 2.892348 4.292640 17 O 5.638891 4.763171 3.518067 3.342740 4.513092 18 H 4.771392 4.371196 3.169299 2.135037 2.870378 19 H 4.188706 2.903173 2.163699 3.182863 4.389356 6 7 8 9 10 6 C 0.000000 7 H 4.819492 0.000000 8 H 2.162024 4.779642 0.000000 9 H 3.401433 2.546024 2.477692 0.000000 10 C 4.310066 1.110920 4.638042 2.656103 0.000000 11 C 3.774579 3.951986 5.392000 4.709701 3.057621 12 H 2.149693 5.478704 4.300848 4.963166 4.722101 13 H 1.088839 5.885744 2.491072 4.300747 5.398697 14 H 4.021970 4.950399 5.846447 5.461574 3.973851 15 S 5.227249 3.550703 6.443724 5.083372 2.666920 16 O 5.109636 1.984775 5.830385 4.028381 1.427072 17 O 5.532792 4.089534 6.633384 5.276741 3.073730 18 H 4.157721 4.338428 5.836021 5.254460 3.647809 19 H 4.793824 1.812850 4.963753 2.902845 1.111743 11 12 13 14 15 11 C 0.000000 12 H 2.660374 0.000000 13 H 4.634297 2.475391 0.000000 14 H 1.109686 2.481032 4.720387 0.000000 15 S 1.823563 4.437927 6.197895 2.411982 0.000000 16 O 2.656163 4.950026 6.174642 3.614623 1.685324 17 O 2.654832 4.870290 6.473500 2.808389 1.464586 18 H 1.109700 2.870755 4.931826 1.774188 2.397889 19 H 3.633013 5.267863 5.858242 4.356185 2.971767 16 17 18 19 16 O 0.000000 17 O 2.578440 0.000000 18 H 3.041646 3.547899 0.000000 19 H 2.066007 2.836741 4.418498 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): 2.1948616 0.7235503 0.6025494 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 342.5352119405 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:\Trans_states_complab\tut_ex3_xyl_chel\xyl_IRC_PM6.chk" B after Tr= 0.000016 0.000009 -0.000014 Rot= 1.000000 0.000005 0.000000 0.000001 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) = -0.779571485413E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9977 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 Calling FoFJK, ICntrl= 2127 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 -0.000059682 0.000001604 -0.000021693 2 6 -0.000072307 -0.000007088 0.000045443 3 6 -0.000067615 -0.000015279 0.000065628 4 6 -0.000047224 -0.000018684 0.000031678 5 6 -0.000047445 -0.000011831 0.000037263 6 6 -0.000047678 0.000001633 -0.000009208 7 1 -0.000003930 0.000006649 0.000019533 8 1 -0.000004795 0.000000999 -0.000006311 9 1 -0.000006735 -0.000000673 0.000005772 10 6 -0.000074260 -0.000019213 0.000091094 11 6 -0.000020307 -0.000042728 -0.000045392 12 1 -0.000003538 -0.000001096 0.000004844 13 1 -0.000003267 0.000000934 -0.000003205 14 1 -0.000004001 -0.000003681 -0.000004036 15 16 0.000074692 0.000000475 -0.000076184 16 8 0.000021827 -0.000017226 -0.000138252 17 8 0.000378696 0.000143187 -0.000003406 18 1 0.000002423 -0.000003302 -0.000003686 19 1 -0.000014853 -0.000014680 0.000010121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378696 RMS 0.000065581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0004950271 Magnitude of analytic gradient = 0.0004951234 Magnitude of difference = 0.0000007261 Angle between gradients (degrees)= 0.0833 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 29 Maximum DWI gradient std dev = 0.174173571 at pt 66 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 = 0.33077 NET REACTION COORDINATE UP TO THIS POINT = 6.99414 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001310 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.051953 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12991 -6.99414 2 -0.12977 -6.66337 3 -0.12934 -6.31491 4 -0.12853 -5.96496 5 -0.12725 -5.61415 6 -0.12544 -5.26310 7 -0.12304 -4.91205 8 -0.11997 -4.56101 9 -0.11616 -4.21001 10 -0.11151 -3.85934 11 -0.10582 -3.50895 12 -0.09881 -3.15820 13 -0.09033 -2.80699 14 -0.08055 -2.45554 15 -0.06975 -2.10399 16 -0.05827 -1.75241 17 -0.04641 -1.40083 18 -0.03441 -1.04927 19 -0.02246 -0.69775 20 -0.01066 -0.34625 21 0.00000 0.00000 22 -0.00074 0.09176 23 -0.01193 0.44318 24 -0.02341 0.79470 25 -0.03511 1.14625 26 -0.04690 1.49783 27 -0.05859 1.84942 28 -0.06995 2.20100 29 -0.08066 2.55256 30 -0.09040 2.90402 31 -0.09885 3.25526 32 -0.10586 3.60603 33 -0.11152 3.95639 34 -0.11613 4.30702 35 -0.11992 4.65803 36 -0.12299 5.00914 37 -0.12540 5.36027 38 -0.12722 5.71137 39 -0.12851 6.06219 40 -0.12933 6.41214 41 -0.12977 6.76064 42 -0.12991 7.09254 -------------------------------------------------------------------------- Total number of points: 41 Total number of gradient calculations: 49 Total number of Hessian calculations: 42 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 3.134072 0.587469 0.194887 2 6 0 1.975717 1.354297 0.088036 3 6 0 0.721774 0.744539 -0.097031 4 6 0 0.635184 -0.654912 -0.172331 5 6 0 1.813747 -1.421187 -0.065257 6 6 0 3.051124 -0.808135 0.117684 7 1 0 -0.299451 2.519967 -0.844027 8 1 0 4.098744 1.070157 0.338729 9 1 0 2.042963 2.440293 0.150451 10 6 0 -0.474159 1.654939 -0.169233 11 6 0 -0.644114 -1.390241 -0.386123 12 1 0 1.756100 -2.507034 -0.122806 13 1 0 3.952637 -1.412874 0.202156 14 1 0 -0.685196 -2.289760 0.262399 15 16 0 -2.156682 -0.413056 -0.098666 16 8 0 -1.629286 1.049663 -0.748764 17 8 0 -2.316488 -0.279589 1.351045 18 1 0 -0.687842 -1.760967 -1.431151 19 1 0 -0.745749 2.027200 0.842515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393280 0.000000 3 C 2.434968 1.406566 0.000000 4 C 2.814747 2.429350 1.404147 0.000000 5 C 2.417774 2.784429 2.425651 1.409842 0.000000 6 C 1.400196 2.415262 2.807626 2.438104 1.392982 7 H 4.074675 2.721014 2.180149 3.377066 4.539249 8 H 1.088241 2.156577 3.420502 3.902985 3.404586 9 H 2.150687 1.089865 2.163879 3.415600 3.874287 10 C 3.780398 2.481626 1.504758 2.562433 3.835085 11 C 4.303905 3.823720 2.550786 1.490979 2.478910 12 H 3.402306 3.873315 3.412217 2.165471 1.088899 13 H 2.161358 3.402715 3.896462 3.423484 2.155557 14 H 4.782239 4.515531 3.363885 2.145955 2.665801 15 S 5.392523 4.498346 3.102505 2.803290 4.096554 16 O 4.877877 3.713366 2.458728 2.892348 4.292640 17 O 5.638891 4.763171 3.518067 3.342740 4.513092 18 H 4.771392 4.371196 3.169299 2.135037 2.870378 19 H 4.188706 2.903173 2.163699 3.182863 4.389356 6 7 8 9 10 6 C 0.000000 7 H 4.819492 0.000000 8 H 2.162024 4.779642 0.000000 9 H 3.401433 2.546024 2.477692 0.000000 10 C 4.310066 1.110920 4.638042 2.656103 0.000000 11 C 3.774579 3.951986 5.392000 4.709701 3.057621 12 H 2.149693 5.478704 4.300848 4.963166 4.722101 13 H 1.088839 5.885744 2.491072 4.300747 5.398697 14 H 4.021970 4.950399 5.846447 5.461574 3.973851 15 S 5.227249 3.550703 6.443724 5.083372 2.666920 16 O 5.109636 1.984775 5.830385 4.028381 1.427072 17 O 5.532792 4.089534 6.633384 5.276741 3.073730 18 H 4.157721 4.338428 5.836021 5.254460 3.647809 19 H 4.793824 1.812850 4.963753 2.902845 1.111743 11 12 13 14 15 11 C 0.000000 12 H 2.660374 0.000000 13 H 4.634297 2.475391 0.000000 14 H 1.109686 2.481032 4.720387 0.000000 15 S 1.823563 4.437927 6.197895 2.411982 0.000000 16 O 2.656163 4.950026 6.174642 3.614623 1.685324 17 O 2.654832 4.870290 6.473500 2.808389 1.464586 18 H 1.109700 2.870755 4.931826 1.774188 2.397889 19 H 3.633013 5.267863 5.858242 4.356185 2.971767 16 17 18 19 16 O 0.000000 17 O 2.578440 0.000000 18 H 3.041646 3.547899 0.000000 19 H 2.066007 2.836741 4.418498 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): 2.1948616 0.7235503 0.6025494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16411 -1.10446 -1.06663 -1.00359 -0.98128 Alpha occ. eigenvalues -- -0.92008 -0.86212 -0.81056 -0.78568 -0.70680 Alpha occ. eigenvalues -- -0.65039 -0.61710 -0.59169 -0.58723 -0.57160 Alpha occ. eigenvalues -- -0.54514 -0.53639 -0.52692 -0.51620 -0.48792 Alpha occ. eigenvalues -- -0.47477 -0.46796 -0.45160 -0.44653 -0.40960 Alpha occ. eigenvalues -- -0.39694 -0.35943 -0.34851 -0.32945 Alpha virt. eigenvalues -- 0.00330 0.00524 0.01003 0.02666 0.04896 Alpha virt. eigenvalues -- 0.08918 0.11134 0.12329 0.13670 0.16136 Alpha virt. eigenvalues -- 0.17009 0.17400 0.17760 0.17912 0.18451 Alpha virt. eigenvalues -- 0.19280 0.19986 0.20205 0.20665 0.20879 Alpha virt. eigenvalues -- 0.21026 0.21657 0.21967 0.22193 0.22569 Alpha virt. eigenvalues -- 0.22870 0.23383 0.26635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140845 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.895139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.117773 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844239 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852290 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.021475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.608140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847793 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.804178 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784555 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567575 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.695362 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806537 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852343 Mulliken charges: 1 1 C -0.159304 2 C -0.140845 3 C -0.092957 4 C 0.104861 5 C -0.204505 6 C -0.117773 7 H 0.155761 8 H 0.149427 9 H 0.147710 10 C -0.021475 11 C -0.608140 12 H 0.152207 13 H 0.145582 14 H 0.195822 15 S 1.215445 16 O -0.567575 17 O -0.695362 18 H 0.193463 19 H 0.147657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009877 2 C 0.006865 3 C -0.092957 4 C 0.104861 5 C -0.052298 6 C 0.027809 10 C 0.281943 11 C -0.218854 15 S 1.215445 16 O -0.567575 17 O -0.695362 APT charges: 1 1 C -0.159304 2 C -0.140845 3 C -0.092957 4 C 0.104861 5 C -0.204505 6 C -0.117773 7 H 0.155761 8 H 0.149427 9 H 0.147710 10 C -0.021475 11 C -0.608140 12 H 0.152207 13 H 0.145582 14 H 0.195822 15 S 1.215445 16 O -0.567575 17 O -0.695362 18 H 0.193463 19 H 0.147657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009877 2 C 0.006865 3 C -0.092957 4 C 0.104861 5 C -0.052298 6 C 0.027809 10 C 0.281943 11 C -0.218854 15 S 1.215445 16 O -0.567575 17 O -0.695362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8682 Y= -1.0995 Z= -2.4603 Tot= 3.2790 N-N= 3.425352119405D+02 E-N=-6.133899036545D+02 KE=-3.439506200843D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.884 1.129 93.872 0.108 -1.221 42.304 This type of calculation cannot be archived. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 10:38:40 2016.