Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5718 -0.3749 1.73003 C -0.20501 0.82238 1.13119 C 0.67952 -1.55409 0.05352 C -0.12157 -1.59813 1.18689 H -1.30575 -0.3864 2.53846 H -0.51514 -2.53834 1.5601 H 0.88427 -2.4538 -0.52963 H -0.62254 1.76319 1.49505 S -1.39792 0.37186 -0.78913 O -2.75911 0.4864 -0.36719 O -0.65263 -0.83916 -1.16782 C 1.55978 -0.37666 -0.17981 C 1.05196 0.91383 0.35946 C 2.7304 -0.51455 -0.8169 H 3.41731 0.30282 -0.98723 H 3.0867 -1.45564 -1.21136 C 1.677 2.0864 0.17578 H 2.59821 2.19348 -0.37631 H 1.31589 3.02143 0.576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.401452 2.755248 0.000000 4 C 1.412090 2.422592 1.388604 0.000000 5 H 1.091959 2.157120 3.388173 2.167327 0.000000 6 H 2.170843 3.402144 2.160029 1.085433 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068318 3.414124 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943557 2.530362 3.790518 12 C 2.862008 2.504177 1.488503 2.487327 3.949722 13 C 2.485126 1.477802 2.514545 2.893399 3.463725 14 C 4.172634 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467961 4.567720 5.934030 16 H 4.817089 4.638132 2.721052 4.008106 5.873500 17 C 3.678422 2.460189 3.776655 4.222915 4.538037 18 H 4.591531 3.465616 4.232072 4.921091 5.512940 19 H 4.053417 2.730785 4.649016 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230703 4.684585 3.108537 1.429680 0.000000 11 O 3.216777 2.318707 3.723431 1.471536 2.614454 12 C 3.464880 2.212052 3.485200 3.111199 4.408265 13 C 3.976779 3.487046 2.194293 2.759512 3.903197 14 C 4.503264 2.692843 4.666415 4.222505 5.598113 15 H 5.479522 3.771550 4.961324 4.819797 6.210174 16 H 4.671877 2.512320 5.607491 4.861054 6.217524 17 C 5.301891 4.662556 2.670738 3.650463 4.746990 18 H 5.986044 4.955632 3.749714 4.411100 5.622727 19 H 5.935667 5.602393 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882907 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789582 1.081175 0.000000 16 H 3.790054 2.135363 3.496001 1.080831 1.803252 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137699 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135619 1.079285 1.799090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587139 0.9422141 0.8590489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623218106 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) = 0.644063338149E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09705 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28007 Alpha virt. eigenvalues -- 0.28576 0.29136 0.32243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996832 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853443 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827424 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828593 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810147 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628667 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624149 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008110 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900558 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838108 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268050 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 APT charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268050 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0809 Tot= 2.4974 N-N= 3.477623218106D+02 E-N=-6.237524614697D+02 KE=-3.449004275565D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.244 -15.579 98.103 -20.907 3.372 65.982 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 0.000008508 -0.000043104 -0.000027322 2 6 -0.000024973 0.000009836 -0.000001658 3 6 -0.000062542 -0.000004220 0.000047692 4 6 0.000036064 0.000025639 -0.000021070 5 1 0.000000141 0.000000142 0.000000393 6 1 -0.000005347 0.000002476 -0.000006119 7 1 0.000001640 0.000004456 -0.000005026 8 1 0.000002262 0.000002260 -0.000000027 9 16 0.000013858 -0.000012173 0.000003157 10 8 -0.000002197 0.000003601 0.000006627 11 8 0.000001453 0.000007215 0.000009630 12 6 0.000023668 0.000003390 0.000017099 13 6 0.000012374 0.000002272 -0.000013535 14 6 -0.000001197 0.000001220 -0.000007167 15 1 0.000000196 0.000000178 -0.000000337 16 1 0.000000302 -0.000000439 0.000000468 17 6 -0.000004362 -0.000002934 -0.000002742 18 1 0.000000485 0.000000069 -0.000000418 19 1 -0.000000333 0.000000118 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062542 RMS 0.000015667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519712 -0.376703 1.747273 2 6 0 -0.163375 0.824422 1.132233 3 6 0 0.712923 -1.542287 0.051833 4 6 0 -0.073110 -1.592582 1.206692 5 1 0 -1.243905 -0.380893 2.564605 6 1 0 -0.450279 -2.537474 1.584181 7 1 0 0.921393 -2.446073 -0.524566 8 1 0 -0.576414 1.763519 1.505602 9 16 0 -1.341381 0.376684 -0.765402 10 8 0 -2.706103 0.486979 -0.348379 11 8 0 -0.586611 -0.845124 -1.135609 12 6 0 1.611045 -0.372471 -0.163917 13 6 0 1.103355 0.917508 0.376508 14 6 0 2.782604 -0.513039 -0.797788 15 1 0 3.473302 0.302743 -0.962044 16 1 0 3.136791 -1.453768 -1.195044 17 6 0 1.729583 2.089529 0.194686 18 1 0 2.652748 2.196261 -0.353937 19 1 0 1.367384 3.024650 0.593579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395690 0.000000 3 C 2.398435 2.745263 0.000000 4 C 1.403582 2.419835 1.397883 0.000000 5 H 1.092019 2.161486 3.389991 2.163997 0.000000 6 H 2.168030 3.404250 2.165993 1.085161 2.498383 7 H 3.394161 3.823328 1.092028 2.171344 4.300751 8 H 2.154570 1.091747 3.834604 3.406770 2.483049 9 S 2.748867 2.277979 2.927540 3.061973 3.416485 10 O 3.149287 2.961680 3.995977 3.698037 3.372936 11 O 2.921455 2.847739 1.893368 2.511723 3.786704 12 C 2.862305 2.502222 1.490517 2.490706 3.949132 13 C 2.487635 1.477968 2.511661 2.893757 3.461683 14 C 4.171477 3.767303 2.462679 3.652185 5.247469 15 H 4.873008 4.228896 3.471567 4.568666 5.929305 16 H 4.815320 4.636535 2.727210 4.011367 5.871671 17 C 3.681325 2.462271 3.774134 4.222772 4.534439 18 H 4.593444 3.467159 4.231349 4.921504 5.508495 19 H 4.057258 2.733930 4.645290 4.875424 4.722446 6 7 8 9 10 6 H 0.000000 7 H 2.517270 0.000000 8 H 4.303560 4.907716 0.000000 9 S 3.847976 3.625756 2.768745 0.000000 10 O 4.239204 4.668251 3.098770 1.431272 0.000000 11 O 3.206227 2.282649 3.712293 1.483087 2.624210 12 C 3.462967 2.214840 3.483493 3.104808 4.405729 13 C 3.976073 3.486936 2.193676 2.751942 3.901639 14 C 4.497071 2.697291 4.665976 4.218994 5.597135 15 H 5.472164 3.776191 4.962191 4.819264 6.212534 16 H 4.665359 2.518372 5.606453 4.856868 6.214720 17 C 5.300156 4.662851 2.672529 3.645055 4.747462 18 H 5.982752 4.957618 3.751351 4.408314 5.624852 19 H 5.934847 5.601604 2.490098 4.024421 4.890844 11 12 13 14 15 11 O 0.000000 12 C 2.448934 0.000000 13 C 2.872169 1.487902 0.000000 14 C 3.402354 1.339442 2.499062 0.000000 15 H 4.222631 2.135632 2.790395 1.081454 0.000000 16 H 3.773287 2.135493 3.496796 1.080847 1.803568 17 C 3.968202 2.490800 1.341213 2.977787 2.751578 18 H 4.511594 2.778423 2.137610 2.748486 2.151398 19 H 4.667263 3.489068 2.134685 4.056353 3.776722 16 17 18 19 16 H 0.000000 17 C 4.057897 0.000000 18 H 3.776833 1.079171 0.000000 19 H 5.136750 1.079239 1.798937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649518 0.9463260 0.8609626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0994531641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.098289 0.005089 0.033911 Rot= 1.000000 -0.000015 -0.000027 0.000004 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) = 0.603942803173E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066822 -0.001403954 0.000030425 2 6 -0.001986692 0.000174688 -0.003539133 3 6 -0.003694246 0.002004962 -0.004297135 4 6 -0.000959922 0.000659980 0.000810482 5 1 0.000229859 0.000059292 0.000107311 6 1 0.000267178 0.000024809 0.000081275 7 1 -0.000137481 0.000027760 -0.000139672 8 1 -0.000055364 -0.000041690 -0.000074569 9 16 0.001932174 0.001742760 0.003128626 10 8 0.000205946 -0.000487759 0.000281121 11 8 0.004094581 -0.002967680 0.003432563 12 6 0.000069758 0.000200787 -0.000269620 13 6 -0.000033336 0.000191209 -0.000088451 14 6 0.000003833 -0.000188865 0.000223277 15 1 0.000044466 -0.000052325 0.000097565 16 1 -0.000027092 -0.000007028 -0.000015409 17 6 0.000085777 0.000052133 0.000175331 18 1 0.000034482 0.000001567 0.000058642 19 1 -0.000007099 0.000009351 -0.000002628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297135 RMS 0.001398026 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 = 0.000005717 at pt 43 Maximum DWI gradient std dev = 0.037496062 at pt 39 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 0.30321 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519804 -0.382045 1.747112 2 6 0 -0.173328 0.824025 1.115369 3 6 0 0.694403 -1.532651 0.031748 4 6 0 -0.077097 -1.589576 1.209476 5 1 0 -1.233077 -0.377667 2.573797 6 1 0 -0.435994 -2.539548 1.590815 7 1 0 0.910561 -2.442439 -0.533736 8 1 0 -0.580221 1.761053 1.500667 9 16 0 -1.337496 0.379495 -0.759890 10 8 0 -2.705590 0.485249 -0.347241 11 8 0 -0.571970 -0.855324 -1.122723 12 6 0 1.611134 -0.371201 -0.165091 13 6 0 1.103271 0.918295 0.376267 14 6 0 2.782918 -0.513968 -0.796873 15 1 0 3.476546 0.300575 -0.956483 16 1 0 3.135367 -1.454339 -1.196548 17 6 0 1.730112 2.089888 0.195413 18 1 0 2.654708 2.196438 -0.350594 19 1 0 1.366866 3.025115 0.593020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404902 0.000000 3 C 2.395969 2.735163 0.000000 4 C 1.393978 2.417351 1.409076 0.000000 5 H 1.091872 2.166597 3.392813 2.160182 0.000000 6 H 2.164780 3.407149 2.173092 1.084746 2.505059 7 H 3.390197 3.816300 1.092799 2.177528 4.302932 8 H 2.158067 1.091805 3.825033 3.400682 2.480313 9 S 2.744744 2.251553 2.900277 3.056836 3.420185 10 O 3.148996 2.943866 3.971840 3.692864 3.383102 11 O 2.909067 2.826338 1.842628 2.494630 3.785430 12 C 2.863133 2.500489 1.492684 2.494793 3.948554 13 C 2.490878 1.478129 2.508586 2.894292 3.459361 14 C 4.171000 3.766469 2.467028 3.655415 5.244827 15 H 4.873008 4.229439 3.475290 4.570824 5.924816 16 H 4.814065 4.635016 2.733706 4.015864 5.870096 17 C 3.685151 2.464105 3.771242 4.222888 4.530566 18 H 4.596353 3.468480 4.230258 4.922446 5.503903 19 H 4.062043 2.736758 4.641171 4.874467 4.718274 6 7 8 9 10 6 H 0.000000 7 H 2.517212 0.000000 8 H 4.303963 4.902098 0.000000 9 S 3.854780 3.614999 2.755410 0.000000 10 O 4.249297 4.656467 3.091866 1.432881 0.000000 11 O 3.196622 2.250275 3.705088 1.497483 2.636446 12 C 3.460588 2.217370 3.481852 3.100281 4.404633 13 C 3.975066 3.487088 2.192866 2.745633 3.901079 14 C 4.490593 2.700734 4.665310 4.216332 5.596815 15 H 5.464705 3.779831 4.962654 4.818701 6.214829 16 H 4.658508 2.522980 5.605293 4.853877 6.212899 17 C 5.298192 4.663187 2.673846 3.639816 4.748135 18 H 5.979220 4.959312 3.752531 4.405280 5.626808 19 H 5.933918 5.601067 2.492553 4.017865 4.890798 11 12 13 14 15 11 O 0.000000 12 C 2.432566 0.000000 13 C 2.863413 1.487882 0.000000 14 C 3.387917 1.338884 2.499770 0.000000 15 H 4.213576 2.134795 2.791099 1.081700 0.000000 16 H 3.756144 2.135505 3.497507 1.080860 1.803818 17 C 3.963753 2.490197 1.340995 2.978775 2.752915 18 H 4.507869 2.777810 2.137505 2.749891 2.153327 19 H 4.664834 3.488462 2.134281 4.057354 3.778205 16 17 18 19 16 H 0.000000 17 C 4.058799 0.000000 18 H 3.778207 1.079052 0.000000 19 H 5.137671 1.079208 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702825 0.9499126 0.8625526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3853073153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000146 0.000001 0.000101 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467936747617E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 -0.000184470 -0.002531083 0.000165339 2 6 -0.004563554 0.000000155 -0.007858877 3 6 -0.008481836 0.004530023 -0.009518125 4 6 -0.001945612 0.001225665 0.001446532 5 1 0.000488511 0.000137566 0.000312395 6 1 0.000606565 -0.000019289 0.000234096 7 1 -0.000368880 0.000124297 -0.000307328 8 1 -0.000143613 -0.000107546 -0.000188372 9 16 0.004504430 0.003900205 0.006879663 10 8 0.000339875 -0.001068112 0.000704963 11 8 0.009210396 -0.006725466 0.007706810 12 6 0.000104217 0.000510822 -0.000544199 13 6 -0.000000166 0.000369389 -0.000113507 14 6 0.000105350 -0.000404338 0.000454251 15 1 0.000115594 -0.000097180 0.000211898 16 1 -0.000059698 -0.000015298 -0.000051173 17 6 0.000212843 0.000143001 0.000360849 18 1 0.000080868 0.000003640 0.000125265 19 1 -0.000020819 0.000023547 -0.000020480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009518125 RMS 0.003123257 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 = 0.000004598 at pt 69 Maximum DWI gradient std dev = 0.012246606 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.60639 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520050 -0.387379 1.747350 2 6 0 -0.183148 0.823763 1.098608 3 6 0 0.676047 -1.522913 0.011532 4 6 0 -0.081153 -1.586747 1.212441 5 1 0 -1.221665 -0.374129 2.583462 6 1 0 -0.420872 -2.541698 1.597616 7 1 0 0.901290 -2.439278 -0.541486 8 1 0 -0.583730 1.758592 1.496101 9 16 0 -1.333848 0.382677 -0.754434 10 8 0 -2.705212 0.483574 -0.346029 11 8 0 -0.557177 -0.866269 -1.110514 12 6 0 1.611391 -0.370038 -0.166100 13 6 0 1.103332 0.919010 0.376130 14 6 0 2.783244 -0.514817 -0.795974 15 1 0 3.479632 0.298479 -0.951316 16 1 0 3.133993 -1.454838 -1.197979 17 6 0 1.730598 2.090221 0.196134 18 1 0 2.656580 2.196572 -0.347437 19 1 0 1.366319 3.025608 0.592388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414650 0.000000 3 C 2.394399 2.725222 0.000000 4 C 1.384645 2.415351 1.421129 0.000000 5 H 1.091569 2.172155 3.396444 2.156596 0.000000 6 H 2.161793 3.410550 2.181013 1.084297 2.512273 7 H 3.386631 3.809639 1.093750 2.183636 4.305471 8 H 2.161567 1.091958 3.815659 3.394751 2.477461 9 S 2.741200 2.225406 2.873614 3.052290 3.424455 10 O 3.148925 2.926348 3.948006 3.687918 3.393889 11 O 2.897947 2.806479 1.791929 2.478266 3.785393 12 C 2.864373 2.499003 1.495173 2.499092 3.947951 13 C 2.494447 1.478538 2.505692 2.895037 3.456896 14 C 4.170910 3.765729 2.471559 3.658898 5.242106 15 H 4.873464 4.230137 3.479171 4.573304 5.920240 16 H 4.813155 4.633547 2.740265 4.020534 5.868474 17 C 3.689199 2.465927 3.768407 4.223200 4.526391 18 H 4.599556 3.469827 4.229176 4.923606 5.499041 19 H 4.067039 2.739567 4.637123 4.873752 4.713836 6 7 8 9 10 6 H 0.000000 7 H 2.516815 0.000000 8 H 4.304570 4.896851 0.000000 9 S 3.862336 3.606192 2.742394 0.000000 10 O 4.260075 4.646302 3.085417 1.434439 0.000000 11 O 3.187414 2.219295 3.699329 1.513234 2.649636 12 C 3.457874 2.219665 3.480307 3.096313 4.403873 13 C 3.973881 3.487254 2.192124 2.739649 3.900785 14 C 4.483734 2.703713 4.664601 4.213985 5.596640 15 H 5.456884 3.783004 4.963132 4.818240 6.217148 16 H 4.651202 2.526869 5.604075 4.851268 6.211246 17 C 5.296003 4.663496 2.675071 3.634572 4.748859 18 H 5.975378 4.960827 3.753673 4.402201 5.628781 19 H 5.932911 5.600616 2.494938 4.011224 4.890800 11 12 13 14 15 11 O 0.000000 12 C 2.416785 0.000000 13 C 2.855630 1.487879 0.000000 14 C 3.373554 1.338260 2.500358 0.000000 15 H 4.204498 2.133963 2.791769 1.081914 0.000000 16 H 3.738823 2.135388 3.498080 1.080867 1.804004 17 C 3.960060 2.489639 1.340745 2.979692 2.754288 18 H 4.504610 2.777191 2.137356 2.751156 2.155189 19 H 4.663306 3.487948 2.133936 4.058304 3.779728 16 17 18 19 16 H 0.000000 17 C 4.059620 0.000000 18 H 3.779436 1.078992 0.000000 19 H 5.138529 1.079196 1.798707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751138 0.9532709 0.8639787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6485804466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.222616124739E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350530 -0.003659076 0.000414083 2 6 -0.007321225 -0.000205429 -0.012384516 3 6 -0.013598334 0.007240697 -0.014914635 4 6 -0.002890210 0.001753845 0.002073839 5 1 0.000786848 0.000236610 0.000561104 6 1 0.000998052 -0.000071332 0.000393934 7 1 -0.000532937 0.000200702 -0.000427406 8 1 -0.000226027 -0.000165839 -0.000292897 9 16 0.007040317 0.006685150 0.010826655 10 8 0.000378950 -0.001670160 0.001228808 11 8 0.014619537 -0.011163516 0.011728594 12 6 0.000252708 0.000799692 -0.000713991 13 6 0.000108827 0.000519808 -0.000128444 14 6 0.000232231 -0.000603768 0.000687495 15 1 0.000183232 -0.000146151 0.000318271 16 1 -0.000091664 -0.000022594 -0.000085004 17 6 0.000321754 0.000228219 0.000562257 18 1 0.000126516 0.000004036 0.000194392 19 1 -0.000038045 0.000039108 -0.000042539 ------------------------------------------------------------------- Cartesian Forces: Max 0.014914635 RMS 0.004945272 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 = 0.000002575 at pt 17 Maximum DWI gradient std dev = 0.006570045 at pt 12 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 0.90961 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520439 -0.392397 1.747884 2 6 0 -0.193061 0.823453 1.081860 3 6 0 0.657680 -1.513101 -0.008586 4 6 0 -0.085049 -1.584206 1.215281 5 1 0 -1.209500 -0.370244 2.593615 6 1 0 -0.404864 -2.543873 1.604448 7 1 0 0.893176 -2.436287 -0.548168 8 1 0 -0.587359 1.756124 1.491391 9 16 0 -1.330279 0.386189 -0.748951 10 8 0 -2.704896 0.481873 -0.344729 11 8 0 -0.542397 -0.877805 -1.098875 12 6 0 1.611761 -0.368954 -0.166977 13 6 0 1.103496 0.919665 0.375981 14 6 0 2.783588 -0.515631 -0.795051 15 1 0 3.482696 0.296311 -0.946308 16 1 0 3.132567 -1.455299 -1.199397 17 6 0 1.731029 2.090542 0.196897 18 1 0 2.658505 2.196628 -0.344208 19 1 0 1.365671 3.026170 0.591615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424450 0.000000 3 C 2.393560 2.715202 0.000000 4 C 1.376095 2.413771 1.433371 0.000000 5 H 1.091127 2.177950 3.400579 2.153578 0.000000 6 H 2.159347 3.414212 2.189376 1.083833 2.520030 7 H 3.383437 3.803000 1.094933 2.189228 4.308199 8 H 2.164812 1.092273 3.806296 3.389152 2.474551 9 S 2.737922 2.199166 2.847354 3.048156 3.429216 10 O 3.148845 2.908805 3.924263 3.683193 3.405316 11 O 2.887930 2.787817 1.741413 2.462414 3.786440 12 C 2.865924 2.497762 1.498142 2.503325 3.947200 13 C 2.498157 1.479386 2.502997 2.895933 3.454232 14 C 4.171127 3.765154 2.476481 3.662289 5.239175 15 H 4.874226 4.231139 3.483390 4.575763 5.915408 16 H 4.812554 4.632132 2.747078 4.024964 5.866671 17 C 3.693191 2.467954 3.765706 4.223626 4.521774 18 H 4.602780 3.471413 4.228242 4.924814 5.493733 19 H 4.071973 2.742616 4.633193 4.873306 4.709049 6 7 8 9 10 6 H 0.000000 7 H 2.515997 0.000000 8 H 4.305352 4.891635 0.000000 9 S 3.870418 3.598671 2.729063 0.000000 10 O 4.271367 4.637151 3.078801 1.436009 0.000000 11 O 3.178467 2.189295 3.694467 1.529995 2.663431 12 C 3.454706 2.221606 3.478831 3.092658 4.403298 13 C 3.972452 3.487219 2.191527 2.733739 3.900632 14 C 4.476336 2.706201 4.663901 4.211806 5.596541 15 H 5.448497 3.785659 4.963746 4.817858 6.219536 16 H 4.643271 2.530080 5.602805 4.848812 6.209595 17 C 5.293490 4.663614 2.676280 3.629195 4.749590 18 H 5.971083 4.962044 3.754876 4.399080 5.630848 19 H 5.931779 5.600070 2.497386 4.004343 4.890777 11 12 13 14 15 11 O 0.000000 12 C 2.401616 0.000000 13 C 2.848695 1.487842 0.000000 14 C 3.359413 1.337599 2.500820 0.000000 15 H 4.195617 2.133150 2.792420 1.082072 0.000000 16 H 3.721420 2.135155 3.498485 1.080859 1.804101 17 C 3.957092 2.489126 1.340456 2.980600 2.755815 18 H 4.501937 2.776561 2.137138 2.752318 2.157086 19 H 4.662564 3.487533 2.133682 4.059272 3.781419 16 17 18 19 16 H 0.000000 17 C 4.060410 0.000000 18 H 3.780562 1.079008 0.000000 19 H 5.139378 1.079208 1.798701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796035 0.9564873 0.8652846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8985673445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127362095458E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 -0.000559964 -0.004369161 0.000751106 2 6 -0.009864221 -0.000453047 -0.016387958 3 6 -0.018013637 0.009586100 -0.019438275 4 6 -0.003559089 0.002037331 0.002450858 5 1 0.001088604 0.000343590 0.000803052 6 1 0.001388196 -0.000113930 0.000528867 7 1 -0.000628406 0.000261963 -0.000493445 8 1 -0.000321982 -0.000215858 -0.000416857 9 16 0.009326870 0.009636008 0.014481672 10 8 0.000437370 -0.002292795 0.001748027 11 8 0.019147904 -0.015398681 0.014771717 12 6 0.000377697 0.001015683 -0.000832450 13 6 0.000207831 0.000622084 -0.000213521 14 6 0.000352626 -0.000790205 0.000940767 15 1 0.000249461 -0.000198592 0.000417860 16 1 -0.000126686 -0.000030564 -0.000115274 17 6 0.000384037 0.000305248 0.000799568 18 1 0.000173446 -0.000001072 0.000274538 19 1 -0.000060056 0.000055897 -0.000070252 ------------------------------------------------------------------- Cartesian Forces: Max 0.019438275 RMS 0.006534129 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 = 0.000006741 at pt 27 Maximum DWI gradient std dev = 0.005464291 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.21283 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520950 -0.396889 1.748636 2 6 0 -0.203263 0.822967 1.064975 3 6 0 0.639288 -1.503285 -0.028420 4 6 0 -0.088650 -1.581997 1.217786 5 1 0 -1.196387 -0.365923 2.604296 6 1 0 -0.387790 -2.546017 1.611262 7 1 0 0.885951 -2.433305 -0.554020 8 1 0 -0.591494 1.753636 1.486027 9 16 0 -1.326648 0.390040 -0.743326 10 8 0 -2.704563 0.480050 -0.343337 11 8 0 -0.527814 -0.889839 -1.087793 12 6 0 1.612143 -0.367924 -0.167795 13 6 0 1.103692 0.920271 0.375721 14 6 0 2.783956 -0.516460 -0.794047 15 1 0 3.485891 0.293935 -0.941170 16 1 0 3.130994 -1.455763 -1.200845 17 6 0 1.731403 2.090860 0.197762 18 1 0 2.660615 2.196572 -0.340621 19 1 0 1.364868 3.026827 0.590662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434003 0.000000 3 C 2.393365 2.704969 0.000000 4 C 1.368637 2.412538 1.445379 0.000000 5 H 1.090564 2.183865 3.405069 2.151355 0.000000 6 H 2.157628 3.417972 2.197893 1.083348 2.528390 7 H 3.380619 3.796162 1.096374 2.194054 4.311051 8 H 2.167648 1.092773 3.796829 3.383970 2.471630 9 S 2.734645 2.172412 2.821467 3.044262 3.434389 10 O 3.148578 2.890924 3.900530 3.678607 3.417427 11 O 2.878954 2.770100 1.691364 2.446966 3.788536 12 C 2.867688 2.496727 1.501639 2.507291 3.946180 13 C 2.501852 1.480767 2.500525 2.896912 3.451262 14 C 4.171563 3.764771 2.481856 3.665339 5.235889 15 H 4.875148 4.232535 3.488017 4.577943 5.910116 16 H 4.812208 4.630747 2.754167 4.028874 5.864561 17 C 3.696918 2.470333 3.763211 4.224089 4.516542 18 H 4.605799 3.473368 4.227550 4.925919 5.487748 19 H 4.076646 2.746089 4.629433 4.873116 4.703775 6 7 8 9 10 6 H 0.000000 7 H 2.514670 0.000000 8 H 4.306298 4.886217 0.000000 9 S 3.878914 3.592034 2.714749 0.000000 10 O 4.283104 4.628587 3.071426 1.437618 0.000000 11 O 3.169768 2.160077 3.690064 1.547541 2.677508 12 C 3.450922 2.223134 3.477379 3.089051 4.402707 13 C 3.970671 3.486876 2.191103 2.727630 3.900468 14 C 4.468174 2.708197 4.663233 4.209676 5.596429 15 H 5.439268 3.787798 4.964583 4.817562 6.222038 16 H 4.634483 2.532625 5.601468 4.846327 6.207771 17 C 5.290519 4.663479 2.677536 3.623549 4.750294 18 H 5.966135 4.962937 3.756201 4.395906 5.633080 19 H 5.930432 5.599349 2.500009 3.997052 4.890675 11 12 13 14 15 11 O 0.000000 12 C 2.387092 0.000000 13 C 2.842567 1.487743 0.000000 14 C 3.345671 1.336936 2.501168 0.000000 15 H 4.187200 2.132392 2.793093 1.082173 0.000000 16 H 3.704042 2.134829 3.498721 1.080838 1.804114 17 C 3.954906 2.488669 1.340138 2.981555 2.757595 18 H 4.500031 2.775933 2.136843 2.753426 2.159113 19 H 4.662589 3.487225 2.133540 4.060310 3.783378 16 17 18 19 16 H 0.000000 17 C 4.061218 0.000000 18 H 3.781639 1.079103 0.000000 19 H 5.140264 1.079237 1.798769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838734 0.9596395 0.8665061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1421685552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.558445763528E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-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 -0.000746354 -0.004450138 0.001047194 2 6 -0.011908220 -0.000793260 -0.019344041 3 6 -0.020902508 0.011082065 -0.022152022 4 6 -0.003773684 0.002044078 0.002416477 5 1 0.001358121 0.000445520 0.000996313 6 1 0.001722662 -0.000132864 0.000615042 7 1 -0.000656520 0.000305781 -0.000508330 8 1 -0.000438032 -0.000251216 -0.000569034 9 16 0.011264948 0.012281466 0.017447183 10 8 0.000586852 -0.002931752 0.002184384 11 8 0.021763379 -0.018575254 0.016277131 12 6 0.000392662 0.001142526 -0.000928537 13 6 0.000221357 0.000670484 -0.000413376 14 6 0.000446793 -0.000968242 0.001213361 15 1 0.000311858 -0.000253315 0.000511714 16 1 -0.000164218 -0.000040076 -0.000140005 17 6 0.000385935 0.000364669 0.001078041 18 1 0.000221737 -0.000012747 0.000369893 19 1 -0.000086768 0.000072276 -0.000101388 ------------------------------------------------------------------- Cartesian Forces: Max 0.022152022 RMS 0.007617784 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 = 0.000009404 at pt 28 Maximum DWI gradient std dev = 0.004711027 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.51606 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521543 -0.400751 1.749518 2 6 0 -0.213971 0.822202 1.047698 3 6 0 0.620990 -1.493578 -0.047764 4 6 0 -0.091877 -1.580095 1.219848 5 1 0 -1.182048 -0.361044 2.615567 6 1 0 -0.369396 -2.548054 1.618058 7 1 0 0.879459 -2.430275 -0.559204 8 1 0 -0.596512 1.751106 1.479506 9 16 0 -1.322806 0.394288 -0.737426 10 8 0 -2.704126 0.477987 -0.341836 11 8 0 -0.513692 -0.902294 -1.077355 12 6 0 1.612449 -0.366927 -0.168616 13 6 0 1.103830 0.920843 0.375260 14 6 0 2.784348 -0.517358 -0.792897 15 1 0 3.489368 0.291214 -0.935604 16 1 0 3.129183 -1.456282 -1.202360 17 6 0 1.731712 2.091183 0.198801 18 1 0 2.663042 2.196372 -0.336342 19 1 0 1.363842 3.027597 0.589490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443179 0.000000 3 C 2.393715 2.694445 0.000000 4 C 1.362356 2.411550 1.456881 0.000000 5 H 1.089902 2.189854 3.409826 2.150021 0.000000 6 H 2.156696 3.421709 2.206297 1.082835 2.537408 7 H 3.378160 3.788974 1.098079 2.198027 4.314012 8 H 2.170027 1.093462 3.787194 3.379198 2.468737 9 S 2.731117 2.144596 2.796071 3.040443 3.439898 10 O 3.147953 2.872309 3.876847 3.674017 3.430295 11 O 2.871031 2.753102 1.642309 2.431971 3.791745 12 C 2.869547 2.495848 1.505636 2.510843 3.944733 13 C 2.505400 1.482734 2.498303 2.897885 3.447818 14 C 4.172096 3.764589 2.487639 3.667864 5.232052 15 H 4.876074 4.234401 3.493042 4.579639 5.904100 16 H 4.812018 4.629354 2.761433 4.032077 5.861981 17 C 3.700219 2.473181 3.760986 4.224488 4.510452 18 H 4.608410 3.475790 4.227173 4.926765 5.480773 19 H 4.080920 2.750130 4.625899 4.873119 4.697811 6 7 8 9 10 6 H 0.000000 7 H 2.512764 0.000000 8 H 4.307383 4.880448 0.000000 9 S 3.887759 3.586069 2.698749 0.000000 10 O 4.295238 4.620315 3.062704 1.439285 0.000000 11 O 3.161424 2.131684 3.685774 1.565676 2.691498 12 C 3.446335 2.224238 3.475900 3.085241 4.401897 13 C 3.968398 3.486195 2.190858 2.721009 3.900112 14 C 4.458983 2.709698 4.662613 4.207480 5.596205 15 H 5.428876 3.789433 4.965729 4.817356 6.224694 16 H 4.624584 2.534476 5.600049 4.843653 6.205593 17 C 5.286915 4.663099 2.678897 3.617466 4.750931 18 H 5.960280 4.963537 3.757694 4.392649 5.635545 19 H 5.928739 5.598436 2.502908 3.989122 4.890423 11 12 13 14 15 11 O 0.000000 12 C 2.373373 0.000000 13 C 2.837305 1.487564 0.000000 14 C 3.332591 1.336303 2.501431 0.000000 15 H 4.179599 2.131724 2.793849 1.082223 0.000000 16 H 3.686878 2.134432 3.498809 1.080809 1.804060 17 C 3.953647 2.488278 1.339802 2.982616 2.759732 18 H 4.499164 2.775317 2.136468 2.754540 2.161379 19 H 4.663427 3.487022 2.133521 4.061470 3.785705 16 17 18 19 16 H 0.000000 17 C 4.062103 0.000000 18 H 3.782744 1.079268 0.000000 19 H 5.141237 1.079276 1.798894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880298 0.9627999 0.8676739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3846052027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103398179133E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 -0.000840982 -0.003945925 0.001184683 2 6 -0.013273918 -0.001213867 -0.021027570 3 6 -0.021682121 0.011402911 -0.022550581 4 6 -0.003514431 0.001859853 0.002014846 5 1 0.001568420 0.000532083 0.001110876 6 1 0.001960260 -0.000120503 0.000645989 7 1 -0.000619173 0.000322846 -0.000475625 8 1 -0.000567222 -0.000268153 -0.000739918 9 16 0.012767166 0.014346226 0.019478854 10 8 0.000860150 -0.003578366 0.002498968 11 8 0.021839267 -0.020140874 0.015916466 12 6 0.000266661 0.001181123 -0.001009823 13 6 0.000089128 0.000671183 -0.000725644 14 6 0.000504164 -0.001142028 0.001496140 15 1 0.000365521 -0.000306805 0.000597270 16 1 -0.000200572 -0.000051745 -0.000155950 17 6 0.000325885 0.000395868 0.001392248 18 1 0.000269135 -0.000029506 0.000480323 19 1 -0.000117336 0.000085679 -0.000131551 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550581 RMS 0.008046347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010606 at pt 19 Maximum DWI gradient std dev = 0.004273540 at pt 25 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.81927 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522162 -0.403945 1.750422 2 6 0 -0.225462 0.821066 1.029642 3 6 0 0.603086 -1.484185 -0.066336 4 6 0 -0.094669 -1.578421 1.221432 5 1 0 -1.166079 -0.355426 2.627514 6 1 0 -0.349332 -2.549872 1.624925 7 1 0 0.873692 -2.427245 -0.563782 8 1 0 -0.602825 1.748505 1.471281 9 16 0 -1.318587 0.399063 -0.731078 10 8 0 -2.703478 0.475524 -0.340183 11 8 0 -0.500444 -0.915108 -1.067801 12 6 0 1.612592 -0.365943 -0.169495 13 6 0 1.103786 0.921399 0.374493 14 6 0 2.784769 -0.518395 -0.791512 15 1 0 3.493293 0.287985 -0.929276 16 1 0 3.127038 -1.456920 -1.203959 17 6 0 1.731940 2.091512 0.200116 18 1 0 2.665949 2.195988 -0.330930 19 1 0 1.362490 3.028491 0.588054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451966 0.000000 3 C 2.394517 2.683625 0.000000 4 C 1.357194 2.410691 1.467681 0.000000 5 H 1.089162 2.195925 3.414801 2.149582 0.000000 6 H 2.156531 3.425337 2.214306 1.082302 2.547127 7 H 3.376046 3.781357 1.100019 2.201184 4.317113 8 H 2.171972 1.094345 3.777403 3.374772 2.465898 9 S 2.727078 2.114981 2.771522 3.036563 3.445671 10 O 3.146781 2.852435 3.853416 3.669226 3.444023 11 O 2.864287 2.736637 1.595168 2.417690 3.796270 12 C 2.871358 2.495067 1.510036 2.513865 3.942636 13 C 2.508669 1.485324 2.496371 2.898742 3.443642 14 C 4.172567 3.764604 2.493666 3.669709 5.227379 15 H 4.876825 4.236824 3.498364 4.580665 5.896989 16 H 4.811838 4.627899 2.768621 4.034436 5.858697 17 C 3.702935 2.476604 3.759111 4.224689 4.503141 18 H 4.610393 3.478767 4.227185 4.927170 5.472343 19 H 4.084682 2.754871 4.622680 4.873205 4.690837 6 7 8 9 10 6 H 0.000000 7 H 2.510231 0.000000 8 H 4.308586 4.874266 0.000000 9 S 3.896976 3.580795 2.680241 0.000000 10 O 4.307746 4.612180 3.051987 1.441030 0.000000 11 O 3.153738 2.104482 3.681338 1.584231 2.704929 12 C 3.440731 2.224949 3.474350 3.080977 4.400643 13 C 3.965458 3.485215 2.190791 2.713488 3.899336 14 C 4.448444 2.710680 4.662066 4.205106 5.595751 15 H 5.416931 3.790563 4.967291 4.817241 6.227533 16 H 4.613271 2.535533 5.598530 4.840648 6.202851 17 C 5.282445 4.662541 2.680418 3.610710 4.751450 18 H 5.953190 4.963939 3.759400 4.389258 5.638335 19 H 5.926515 5.597384 2.506176 3.980223 4.889924 11 12 13 14 15 11 O 0.000000 12 C 2.360817 0.000000 13 C 2.833112 1.487299 0.000000 14 C 3.320594 1.335719 2.501655 0.000000 15 H 4.173315 2.131180 2.794776 1.082235 0.000000 16 H 3.670249 2.133986 3.498781 1.080783 1.803965 17 C 3.953595 2.487960 1.339458 2.983854 2.762354 18 H 4.499771 2.774728 2.136013 2.755745 2.164023 19 H 4.665228 3.486921 2.133629 4.062817 3.788534 16 17 18 19 16 H 0.000000 17 C 4.063139 0.000000 18 H 3.783983 1.079489 0.000000 19 H 5.142359 1.079314 1.799054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921554 0.9660390 0.8688116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6287244049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -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) = -0.151186976444E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796358 -0.003035816 0.001092516 2 6 -0.013850564 -0.001644471 -0.021397048 3 6 -0.020074331 0.010401285 -0.020555684 4 6 -0.002855335 0.001599240 0.001423870 5 1 0.001698193 0.000595438 0.001127492 6 1 0.002071100 -0.000074166 0.000629125 7 1 -0.000519362 0.000301684 -0.000399577 8 1 -0.000693273 -0.000264695 -0.000905899 9 16 0.013725885 0.015728095 0.020413390 10 8 0.001251883 -0.004219721 0.002687392 11 8 0.019181713 -0.019866525 0.013614787 12 6 0.000018410 0.001140242 -0.001070127 13 6 -0.000221019 0.000636140 -0.001125337 14 6 0.000521642 -0.001309330 0.001776445 15 1 0.000403566 -0.000353967 0.000667071 16 1 -0.000229900 -0.000065795 -0.000157948 17 6 0.000206826 0.000387926 0.001732880 18 1 0.000311517 -0.000048771 0.000602042 19 1 -0.000150595 0.000093205 -0.000155391 ------------------------------------------------------------------- Cartesian Forces: Max 0.021397048 RMS 0.007793207 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= -0.0014133928 Current lowest Hessian eigenvalue = 0.0001625208 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010723 at pt 19 Maximum DWI gradient std dev = 0.004581188 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.12241 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522722 -0.406427 1.751203 2 6 0 -0.238083 0.819464 1.010296 3 6 0 0.586154 -1.475480 -0.083681 4 6 0 -0.096918 -1.576867 1.222568 5 1 0 -1.147934 -0.348789 2.640202 6 1 0 -0.327165 -2.551299 1.632073 7 1 0 0.868822 -2.424403 -0.567687 8 1 0 -0.610946 1.745808 1.460688 9 16 0 -1.313783 0.404602 -0.724074 10 8 0 -2.702475 0.472412 -0.338296 11 8 0 -0.488756 -0.928214 -1.059607 12 6 0 1.612478 -0.364954 -0.170491 13 6 0 1.103375 0.921960 0.373260 14 6 0 2.785227 -0.519667 -0.789756 15 1 0 3.497855 0.284030 -0.921787 16 1 0 3.124460 -1.457781 -1.205605 17 6 0 1.732049 2.091836 0.201867 18 1 0 2.669560 2.195362 -0.323712 19 1 0 1.360638 3.029522 0.586306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460401 0.000000 3 C 2.395680 2.672624 0.000000 4 C 1.353031 2.409852 1.477550 0.000000 5 H 1.088362 2.202098 3.419947 2.149999 0.000000 6 H 2.157061 3.428788 2.221565 1.081770 2.557545 7 H 3.374296 3.773319 1.102097 2.203630 4.320420 8 H 2.173545 1.095442 3.767602 3.370622 2.463117 9 S 2.722232 2.082614 2.748559 3.032557 3.451588 10 O 3.144787 2.830614 3.830691 3.663983 3.458673 11 O 2.859033 2.720609 1.551568 2.404706 3.802478 12 C 2.872927 2.494329 1.514644 2.516224 3.939560 13 C 2.511480 1.488566 2.494801 2.899339 3.438346 14 C 4.172748 3.764819 2.499609 3.670679 5.221453 15 H 4.877155 4.239913 3.503755 4.580785 5.888258 16 H 4.811444 4.626311 2.775252 4.035775 5.854353 17 C 3.704829 2.480707 3.757707 4.224492 4.494044 18 H 4.611426 3.482393 4.227680 4.926875 5.461754 19 H 4.087759 2.760440 4.619929 4.873204 4.682351 6 7 8 9 10 6 H 0.000000 7 H 2.507076 0.000000 8 H 4.309876 4.867718 0.000000 9 S 3.906686 3.576520 2.658194 0.000000 10 O 4.320565 4.604163 3.038482 1.442875 0.000000 11 O 3.147326 2.079323 3.676576 1.603014 2.717093 12 C 3.433884 2.225336 3.472705 3.075984 4.398654 13 C 3.961639 3.484041 2.190918 2.704525 3.897807 14 C 4.436189 2.711078 4.661638 4.202437 5.594900 15 H 5.402969 3.791149 4.969429 4.817208 6.230573 16 H 4.600208 2.535587 5.596906 4.837184 6.199277 17 C 5.276794 4.661951 2.682162 3.602946 4.751770 18 H 5.944430 4.964314 3.761370 4.385674 5.641590 19 H 5.923501 5.596327 2.509902 3.969865 4.889027 11 12 13 14 15 11 O 0.000000 12 C 2.350101 0.000000 13 C 2.830395 1.486943 0.000000 14 C 3.310392 1.335202 2.501904 0.000000 15 H 4.169124 2.130791 2.796004 1.082219 0.000000 16 H 3.654735 2.133499 3.498681 1.080772 1.803852 17 C 3.955250 2.487723 1.339110 2.985372 2.765652 18 H 4.502581 2.774188 2.135476 2.757165 2.167246 19 H 4.668293 3.486922 2.133867 4.064448 3.792066 16 17 18 19 16 H 0.000000 17 C 4.064427 0.000000 18 H 3.785515 1.079758 0.000000 19 H 5.143724 1.079348 1.799231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5962981 0.9694285 0.8699355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8739581763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -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) = -0.195208386331E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 -0.000592479 -0.001919592 0.000750972 2 6 -0.013538942 -0.001975994 -0.020444098 3 6 -0.016234356 0.008162411 -0.016516071 4 6 -0.001890700 0.001345235 0.000857505 5 1 0.001725336 0.000628422 0.001032973 6 1 0.002031164 0.000004542 0.000580059 7 1 -0.000367126 0.000236736 -0.000288109 8 1 -0.000791577 -0.000239353 -0.001031292 9 16 0.013991887 0.016394522 0.020068780 10 8 0.001721531 -0.004835494 0.002765257 11 8 0.014089349 -0.017831685 0.009646876 12 6 -0.000305290 0.001025062 -0.001100163 13 6 -0.000705639 0.000577414 -0.001580475 14 6 0.000503471 -0.001457597 0.002038632 15 1 0.000417368 -0.000388031 0.000708459 16 1 -0.000244315 -0.000082154 -0.000138449 17 6 0.000032560 0.000331236 0.002088096 18 1 0.000342435 -0.000067503 0.000727624 19 1 -0.000184676 0.000091823 -0.000166576 ------------------------------------------------------------------- Cartesian Forces: Max 0.020444098 RMS 0.006957181 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 = 0.000009796 at pt 29 Maximum DWI gradient std dev = 0.005453575 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30297 NET REACTION COORDINATE UP TO THIS POINT = 2.42539 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523076 -0.408080 1.751627 2 6 0 -0.252136 0.817325 0.989202 3 6 0 0.571189 -1.468115 -0.099033 4 6 0 -0.098374 -1.575303 1.223355 5 1 0 -1.127114 -0.340769 2.653470 6 1 0 -0.302609 -2.552016 1.639880 7 1 0 0.865234 -2.422115 -0.570699 8 1 0 -0.621448 1.743045 1.447030 9 16 0 -1.308165 0.411263 -0.716241 10 8 0 -2.700906 0.468254 -0.336038 11 8 0 -0.479789 -0.941448 -1.053579 12 6 0 1.611970 -0.363960 -0.171684 13 6 0 1.102294 0.922550 0.371294 14 6 0 2.785735 -0.521310 -0.787417 15 1 0 3.503237 0.279075 -0.912686 16 1 0 3.121379 -1.459030 -1.207104 17 6 0 1.731958 2.092127 0.204325 18 1 0 2.674182 2.194414 -0.313653 19 1 0 1.358004 3.030676 0.584241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468441 0.000000 3 C 2.397088 2.661833 0.000000 4 C 1.349760 2.408970 1.486107 0.000000 5 H 1.087526 2.208293 3.425115 2.151187 0.000000 6 H 2.158137 3.431966 2.227595 1.081283 2.568421 7 H 3.372972 3.765073 1.104105 2.205507 4.323970 8 H 2.174809 1.096793 3.758223 3.366759 2.460381 9 S 2.716259 2.046612 2.728548 3.028542 3.457352 10 O 3.141536 2.806169 3.809501 3.658005 3.473974 11 O 2.855790 2.705192 1.514295 2.394093 3.810781 12 C 2.873934 2.493588 1.519099 2.517690 3.935050 13 C 2.513508 1.492435 2.493704 2.899462 3.431408 14 C 4.172265 3.765232 2.504900 3.670448 5.213702 15 H 4.876674 4.243786 3.508791 4.579629 5.877230 16 H 4.810471 4.624517 2.780535 4.035773 5.848439 17 C 3.705450 2.485515 3.756958 4.223575 4.482365 18 H 4.610945 3.486709 4.228801 4.925467 5.448011 19 H 4.089779 2.766851 4.617906 4.872837 4.671634 6 7 8 9 10 6 H 0.000000 7 H 2.503475 0.000000 8 H 4.311195 4.861071 0.000000 9 S 3.917074 3.573916 2.631533 0.000000 10 O 4.333372 4.596374 3.021352 1.444829 0.000000 11 O 3.143253 2.057823 3.671459 1.621675 2.726808 12 C 3.425634 2.225495 3.471003 3.069968 4.395508 13 C 3.956725 3.482862 2.191279 2.693411 3.895001 14 C 4.421923 2.710784 4.661432 4.199378 5.593407 15 H 5.386570 3.791100 4.972373 4.817225 6.233756 16 H 4.585153 2.534311 5.595218 4.833198 6.194528 17 C 5.269568 4.661572 2.684156 3.593758 4.751762 18 H 5.933479 4.964947 3.763630 4.381871 5.645503 19 H 5.919329 5.595501 2.514086 3.957403 4.887501 11 12 13 14 15 11 O 0.000000 12 C 2.342368 0.000000 13 C 2.829795 1.486507 0.000000 14 C 3.303181 1.334769 2.502262 0.000000 15 H 4.168217 2.130603 2.797712 1.082182 0.000000 16 H 3.641411 2.132976 3.498566 1.080793 1.803748 17 C 3.959385 2.487598 1.338756 2.987315 2.769892 18 H 4.508731 2.773757 2.134859 2.758995 2.171335 19 H 4.673083 3.487044 2.134228 4.066505 3.796594 16 17 18 19 16 H 0.000000 17 C 4.066121 0.000000 18 H 3.787597 1.080069 0.000000 19 H 5.145471 1.079376 1.799409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004321 0.9730297 0.8710538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1142234142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232531928471E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-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 -0.000240139 -0.000784298 0.000201858 2 6 -0.012224486 -0.002063530 -0.018123400 3 6 -0.011042077 0.005162980 -0.011380464 4 6 -0.000721018 0.001139367 0.000494633 5 1 0.001623841 0.000622318 0.000823585 6 1 0.001826515 0.000106082 0.000516903 7 1 -0.000193148 0.000139580 -0.000161098 8 1 -0.000826709 -0.000190426 -0.001066062 9 16 0.013372184 0.016274573 0.018190974 10 8 0.002187814 -0.005388162 0.002753402 11 8 0.007614891 -0.014509157 0.004896906 12 6 -0.000649788 0.000829208 -0.001102557 13 6 -0.001300280 0.000503667 -0.002044477 14 6 0.000459377 -0.001562348 0.002261500 15 1 0.000397115 -0.000400058 0.000705323 16 1 -0.000233750 -0.000100199 -0.000088017 17 6 -0.000186259 0.000223482 0.002435294 18 1 0.000351420 -0.000081630 0.000842275 19 1 -0.000215502 0.000078550 -0.000156578 ------------------------------------------------------------------- Cartesian Forces: Max 0.018190974 RMS 0.005780777 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 = 0.000007789 at pt 33 Maximum DWI gradient std dev = 0.006717164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 2.72798 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522960 -0.408668 1.751335 2 6 0 -0.267398 0.814767 0.966633 3 6 0 0.559427 -1.462950 -0.111447 4 6 0 -0.098526 -1.573589 1.223994 5 1 0 -1.103879 -0.331136 2.666446 6 1 0 -0.276171 -2.551501 1.648802 7 1 0 0.863333 -2.420879 -0.572558 8 1 0 -0.634451 1.740425 1.430255 9 16 0 -1.301636 0.419386 -0.707747 10 8 0 -2.698508 0.462486 -0.333232 11 8 0 -0.475086 -0.954436 -1.050628 12 6 0 1.610863 -0.363034 -0.173192 13 6 0 1.100134 0.923179 0.368217 14 6 0 2.786305 -0.523486 -0.784198 15 1 0 3.509440 0.272920 -0.901695 16 1 0 3.117934 -1.460924 -1.207871 17 6 0 1.731527 2.092324 0.207879 18 1 0 2.680072 2.193093 -0.299452 19 1 0 1.354222 3.031855 0.582082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475758 0.000000 3 C 2.398547 2.652148 0.000000 4 C 1.347321 2.408110 1.492831 0.000000 5 H 1.086695 2.214082 3.429909 2.152925 0.000000 6 H 2.159433 3.434704 2.231959 1.080894 2.578898 7 H 3.372133 3.757268 1.105717 2.206961 4.327597 8 H 2.175804 1.098416 3.750173 3.363398 2.457620 9 S 2.709075 2.007366 2.713359 3.025069 3.462306 10 O 3.136453 2.779217 3.790862 3.651090 3.488660 11 O 2.855022 2.691199 1.486898 2.387269 3.821062 12 C 2.873863 2.492845 1.522874 2.517853 3.928662 13 C 2.514213 1.496662 2.493201 2.898791 3.422401 14 C 4.170534 3.765824 2.508819 3.668488 5.203602 15 H 4.874771 4.248382 3.512879 4.576633 5.863380 16 H 4.808353 4.622521 2.783542 4.033891 5.840415 17 C 3.704042 2.490694 3.757094 4.221433 4.467352 18 H 4.608069 3.491466 4.230737 4.922336 5.430153 19 H 4.090007 2.773627 4.616920 4.871615 4.657954 6 7 8 9 10 6 H 0.000000 7 H 2.499994 0.000000 8 H 4.312395 4.855005 0.000000 9 S 3.928239 3.573860 2.600256 0.000000 10 O 4.345145 4.588876 3.000558 1.446848 0.000000 11 O 3.142786 2.042149 3.666395 1.639555 2.732385 12 C 3.416131 2.225539 3.469440 3.062773 4.390646 13 C 3.950634 3.481933 2.191940 2.679554 3.890238 14 C 4.405802 2.709744 4.661617 4.195964 5.590947 15 H 5.367797 3.790352 4.976283 4.817211 6.236803 16 H 4.568357 2.531474 5.593633 4.828902 6.188336 17 C 5.260438 4.661742 2.686240 3.582899 4.751251 18 H 5.919986 4.966273 3.766013 4.377984 5.650245 19 H 5.913538 5.595219 2.518334 3.942364 4.885087 11 12 13 14 15 11 O 0.000000 12 C 2.338982 0.000000 13 C 2.831939 1.486039 0.000000 14 C 3.300512 1.334443 2.502813 0.000000 15 H 4.171935 2.130669 2.800048 1.082125 0.000000 16 H 3.631949 2.132413 3.498502 1.080863 1.803673 17 C 3.966828 2.487681 1.338381 2.989856 2.775313 18 H 4.519539 2.773614 2.134167 2.761534 2.176606 19 H 4.680024 3.487344 2.134669 4.069156 3.802404 16 17 18 19 16 H 0.000000 17 C 4.068420 0.000000 18 H 3.790618 1.080406 0.000000 19 H 5.147783 1.079400 1.799584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043802 0.9768440 0.8721699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3371423298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -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) = -0.262126666566E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000205109 0.000174716 -0.000409528 2 6 -0.009881414 -0.001752178 -0.014482520 3 6 -0.006239834 0.002364478 -0.006753523 4 6 0.000485660 0.001005094 0.000396000 5 1 0.001378163 0.000567459 0.000531986 6 1 0.001483195 0.000202899 0.000451725 7 1 -0.000058724 0.000044742 -0.000059947 8 1 -0.000757000 -0.000119479 -0.000956284 9 16 0.011716026 0.015220893 0.014599161 10 8 0.002524040 -0.005810786 0.002659302 11 8 0.001704874 -0.010829646 0.000970325 12 6 -0.000964547 0.000552731 -0.001112425 13 6 -0.001821545 0.000419473 -0.002421925 14 6 0.000397278 -0.001595269 0.002417404 15 1 0.000337472 -0.000380843 0.000648268 16 1 -0.000189421 -0.000118530 -0.000001532 17 6 -0.000409129 0.000086570 0.002721554 18 1 0.000323548 -0.000084408 0.000916371 19 1 -0.000233750 0.000052084 -0.000114412 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220893 RMS 0.004566894 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 = 0.000005152 at pt 33 Maximum DWI gradient std dev = 0.007474404 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 = 0.30213 NET REACTION COORDINATE UP TO THIS POINT = 3.03011 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522007 -0.407951 1.749995 2 6 0 -0.282564 0.812371 0.944343 3 6 0 0.551109 -1.460355 -0.120831 4 6 0 -0.096703 -1.571547 1.224760 5 1 0 -1.079969 -0.320217 2.677470 6 1 0 -0.249352 -2.549204 1.659075 7 1 0 0.862748 -2.420957 -0.573531 8 1 0 -0.648676 1.738455 1.412131 9 16 0 -1.294480 0.429024 -0.699500 10 8 0 -2.695080 0.454452 -0.329732 11 8 0 -0.475553 -0.966809 -1.050758 12 6 0 1.608881 -0.362339 -0.175251 13 6 0 1.096631 0.923828 0.363696 14 6 0 2.786935 -0.526348 -0.779765 15 1 0 3.516071 0.265655 -0.888919 16 1 0 3.114700 -1.463792 -1.206715 17 6 0 1.730613 2.092368 0.212960 18 1 0 2.687124 2.191574 -0.280224 19 1 0 1.349068 3.032795 0.580642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481754 0.000000 3 C 2.399817 2.644786 0.000000 4 C 1.345627 2.407540 1.497544 0.000000 5 H 1.085923 2.218635 3.433776 2.154764 0.000000 6 H 2.160456 3.436878 2.234814 1.080622 2.587554 7 H 3.371723 3.751012 1.106713 2.208143 4.330851 8 H 2.176523 1.100225 3.744575 3.360937 2.454633 9 S 2.701346 1.968031 2.703851 3.023199 3.465732 10 O 3.129097 2.751654 3.774634 3.643169 3.500279 11 O 2.856344 2.680141 1.470506 2.384789 3.831851 12 C 2.872166 2.492188 1.525608 2.516193 3.920421 13 C 2.513055 1.500584 2.493328 2.896959 3.411566 14 C 4.166870 3.766503 2.511072 3.664141 5.191138 15 H 4.870697 4.253161 3.515689 4.571114 5.846876 16 H 4.804433 4.620539 2.784090 4.029490 5.830087 17 C 3.699779 2.495234 3.758256 4.217475 4.449016 18 H 4.601939 3.495828 4.233740 4.916884 5.408146 19 H 4.087425 2.779350 4.617055 4.868789 4.641078 6 7 8 9 10 6 H 0.000000 7 H 2.497548 0.000000 8 H 4.313288 4.850563 0.000000 9 S 3.940178 3.576575 2.567228 0.000000 10 O 4.354180 4.580999 2.978342 1.448812 0.000000 11 O 3.146162 2.033062 3.662547 1.656011 2.732427 12 C 3.405900 2.225589 3.468383 3.054603 4.383502 13 C 3.943554 3.481477 2.192927 2.663199 3.883069 14 C 4.388499 2.708242 4.662313 4.192508 5.587216 15 H 5.347346 3.789126 4.980872 4.817050 6.239129 16 H 4.550573 2.527524 5.592472 4.825027 6.180801 17 C 5.249352 4.662817 2.687802 3.570782 4.750162 18 H 5.904129 4.968885 3.767883 4.374419 5.655808 19 H 5.905648 5.595716 2.521442 3.925141 4.881779 11 12 13 14 15 11 O 0.000000 12 C 2.340249 0.000000 13 C 2.836715 1.485628 0.000000 14 C 3.303222 1.334222 2.503526 0.000000 15 H 4.180697 2.130979 2.802843 1.082045 0.000000 16 H 3.627842 2.131809 3.498503 1.080981 1.803630 17 C 3.977778 2.488195 1.337962 2.993157 2.781884 18 H 4.535597 2.774185 2.133420 2.765249 2.183307 19 H 4.689088 3.487953 2.135072 4.072550 3.809538 16 17 18 19 16 H 0.000000 17 C 4.071541 0.000000 18 H 3.795116 1.080734 0.000000 19 H 5.150864 1.079430 1.799760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078192 0.9807854 0.8733070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5334641681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000442 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284603874351E-01 A.U. after 15 cycles NFock= 14 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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-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 0.000639771 0.000790137 -0.000828193 2 6 -0.006834990 -0.001021887 -0.010004232 3 6 -0.003317422 0.000636839 -0.003881885 4 6 0.001449432 0.000953913 0.000428410 5 1 0.001024648 0.000461773 0.000251088 6 1 0.001095589 0.000257244 0.000377652 7 1 -0.000018017 -0.000013180 -0.000026225 8 1 -0.000570244 -0.000040010 -0.000698884 9 16 0.009134290 0.013155815 0.009656309 10 8 0.002607892 -0.006017039 0.002450559 11 8 -0.001963801 -0.007664906 -0.000856848 12 6 -0.001205104 0.000255080 -0.001189685 13 6 -0.001980269 0.000333483 -0.002551445 14 6 0.000319073 -0.001551339 0.002479025 15 1 0.000249976 -0.000330318 0.000553234 16 1 -0.000115341 -0.000135021 0.000107961 17 6 -0.000540265 -0.000020433 0.002858670 18 1 0.000249524 -0.000066861 0.000906457 19 1 -0.000224743 0.000016711 -0.000031969 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155815 RMS 0.003446212 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 = 0.000003180 at pt 33 Maximum DWI gradient std dev = 0.007827939 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 3.33216 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519789 -0.405840 1.747666 2 6 0 -0.295664 0.811157 0.924923 3 6 0 0.544669 -1.459659 -0.128573 4 6 0 -0.092405 -1.568892 1.225792 5 1 0 -1.057631 -0.308968 2.685312 6 1 0 -0.223149 -2.544893 1.670412 7 1 0 0.861791 -2.422038 -0.574865 8 1 0 -0.661449 1.737815 1.395975 9 16 0 -1.287310 0.439910 -0.692994 10 8 0 -2.690552 0.443311 -0.325473 11 8 0 -0.480885 -0.978522 -1.052568 12 6 0 1.605675 -0.362015 -0.178361 13 6 0 1.092061 0.924476 0.357681 14 6 0 2.787627 -0.530110 -0.773692 15 1 0 3.522612 0.257481 -0.874315 16 1 0 3.112611 -1.468085 -1.201954 17 6 0 1.729280 2.092316 0.219999 18 1 0 2.694733 2.190520 -0.256223 19 1 0 1.342804 3.033092 0.581725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486008 0.000000 3 C 2.400807 2.640571 0.000000 4 C 1.344507 2.407586 1.500700 0.000000 5 H 1.085283 2.221316 3.436481 2.156216 0.000000 6 H 2.160905 3.438616 2.236878 1.080444 2.593403 7 H 3.371641 3.747347 1.107211 2.209234 4.333359 8 H 2.176927 1.101991 3.742032 3.359626 2.451259 9 S 2.694661 1.933608 2.698718 3.024041 3.467928 10 O 3.119483 2.726589 3.758553 3.633972 3.506734 11 O 2.858459 2.673524 1.461856 2.385452 3.840923 12 C 2.868640 2.491717 1.527427 2.512304 3.911091 13 C 2.509952 1.503458 2.494029 2.893694 3.400063 14 C 4.160732 3.767091 2.512191 3.656719 5.176835 15 H 4.863722 4.257117 3.517506 4.562284 5.828416 16 H 4.798224 4.618970 2.783261 4.021970 5.817672 17 C 3.692271 2.497737 3.760497 4.211248 4.428410 18 H 4.592364 3.498603 4.238264 4.908940 5.383336 19 H 4.081045 2.781970 4.618047 4.863426 4.621313 6 7 8 9 10 6 H 0.000000 7 H 2.496689 0.000000 8 H 4.313816 4.848592 0.000000 9 S 3.953122 3.580968 2.537726 0.000000 10 O 4.359014 4.570728 2.959119 1.450576 0.000000 11 O 3.151915 2.028477 3.661483 1.670797 2.726335 12 C 3.395219 2.225820 3.468093 3.045864 4.373529 13 C 3.935678 3.481641 2.194168 2.645776 3.873807 14 C 4.370100 2.706986 4.663375 4.189578 5.582015 15 H 5.325379 3.788068 4.985175 4.816794 6.240125 16 H 4.531809 2.523779 5.592008 4.822736 6.172386 17 C 5.236353 4.665163 2.687783 3.558626 4.748861 18 H 5.886433 4.973621 3.768110 4.371736 5.662052 19 H 5.895029 5.597099 2.521463 3.907301 4.878313 11 12 13 14 15 11 O 0.000000 12 C 2.344793 0.000000 13 C 2.843302 1.485328 0.000000 14 C 3.310894 1.334049 2.504150 0.000000 15 H 4.193742 2.131379 2.805401 1.081955 0.000000 16 H 3.629766 2.131194 3.498490 1.081120 1.803615 17 C 3.991780 2.489521 1.337481 2.997439 2.789298 18 H 4.556484 2.776247 2.132675 2.770962 2.191817 19 H 4.699980 3.489067 2.135258 4.076896 3.817805 16 17 18 19 16 H 0.000000 17 C 4.075783 0.000000 18 H 3.801897 1.080986 0.000000 19 H 5.155029 1.079476 1.799944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104239 0.9847160 0.8745073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7052647862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000046 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301001912857E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-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 0.000964254 0.001028490 -0.000855531 2 6 -0.003803516 -0.000143980 -0.005685403 3 6 -0.002099432 -0.000004141 -0.002515825 4 6 0.001911894 0.000948564 0.000391499 5 1 0.000662717 0.000322900 0.000071547 6 1 0.000760331 0.000259637 0.000277855 7 1 -0.000054187 -0.000028856 -0.000051202 8 1 -0.000324654 0.000023624 -0.000389052 9 16 0.006093086 0.010262646 0.004549306 10 8 0.002396401 -0.005918838 0.002059886 11 8 -0.003461504 -0.005122976 -0.000936557 12 6 -0.001311438 0.000048094 -0.001336761 13 6 -0.001608242 0.000278341 -0.002290773 14 6 0.000238749 -0.001455252 0.002419101 15 1 0.000162148 -0.000265677 0.000454360 16 1 -0.000035403 -0.000145672 0.000205969 17 6 -0.000459201 -0.000043661 0.002766946 18 1 0.000144123 -0.000026366 0.000779791 19 1 -0.000176129 -0.000016877 0.000084845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262646 RMS 0.002449955 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009036055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30177 NET REACTION COORDINATE UP TO THIS POINT = 3.63393 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515890 -0.402411 1.745033 2 6 0 -0.304795 0.812031 0.910640 3 6 0 0.538288 -1.459657 -0.136106 4 6 0 -0.085751 -1.565311 1.226874 5 1 0 -1.038277 -0.298760 2.690147 6 1 0 -0.198085 -2.538820 1.681561 7 1 0 0.858374 -2.423321 -0.578134 8 1 0 -0.669950 1.739030 1.384720 9 16 0 -1.281050 0.451242 -0.689705 10 8 0 -2.685191 0.428297 -0.320726 11 8 0 -0.490469 -0.989071 -1.054373 12 6 0 1.601037 -0.361968 -0.183172 13 6 0 1.087532 0.925218 0.350784 14 6 0 2.788465 -0.535060 -0.765617 15 1 0 3.528871 0.248423 -0.857438 16 1 0 3.112510 -1.474290 -1.192146 17 6 0 1.728172 2.092407 0.229204 18 1 0 2.701864 2.191102 -0.230019 19 1 0 1.336887 3.032323 0.588225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488503 0.000000 3 C 2.401612 2.639514 0.000000 4 C 1.343817 2.408265 1.502764 0.000000 5 H 1.084838 2.222273 3.438159 2.156994 0.000000 6 H 2.160850 3.440045 2.238471 1.080314 2.596351 7 H 3.371911 3.746587 1.107471 2.210341 4.335055 8 H 2.177000 1.103366 3.742238 3.359296 2.447936 9 S 2.691123 1.909017 2.695923 3.027953 3.470567 10 O 3.108586 2.707360 3.740223 3.623069 3.508033 11 O 2.860331 2.672026 1.457054 2.387454 3.846824 12 C 2.863737 2.491364 1.528585 2.506296 3.902042 13 C 2.505492 1.504934 2.495267 2.889094 3.389662 14 C 4.152074 3.767327 2.512860 3.645896 5.161598 15 H 4.853507 4.259196 3.518728 4.549668 5.808925 16 H 4.789701 4.618111 2.782456 4.011088 5.803715 17 C 3.682074 2.497333 3.763833 4.202924 4.407625 18 H 4.580510 3.498991 4.244752 4.899385 5.358678 19 H 4.070428 2.780067 4.619557 4.854896 4.599521 6 7 8 9 10 6 H 0.000000 7 H 2.497132 0.000000 8 H 4.314020 4.849096 0.000000 9 S 3.966887 3.585066 2.516958 0.000000 10 O 4.358743 4.555747 2.947501 1.451992 0.000000 11 O 3.157934 2.025649 3.663867 1.683004 2.713664 12 C 3.384192 2.226369 3.468409 3.037156 4.360641 13 C 3.927256 3.482544 2.195463 2.630105 3.864104 14 C 4.350083 2.706645 4.664340 4.188020 5.575562 15 H 5.301456 3.787846 4.987913 4.817117 6.239790 16 H 4.511260 2.521666 5.592197 4.823225 6.163810 17 C 5.221884 4.669062 2.685345 3.548695 4.748627 18 H 5.868220 4.981218 3.765750 4.370587 5.668868 19 H 5.881255 5.599412 2.516825 3.892131 4.876911 11 12 13 14 15 11 O 0.000000 12 C 2.350883 0.000000 13 C 2.851150 1.485141 0.000000 14 C 3.322787 1.333862 2.504383 0.000000 15 H 4.210139 2.131609 2.806775 1.081886 0.000000 16 H 3.638115 2.130690 3.498400 1.081243 1.803642 17 C 4.008173 2.492023 1.336986 3.002911 2.797068 18 H 4.580835 2.780680 2.132102 2.779626 2.202634 19 H 4.712640 3.490852 2.135053 4.082425 3.826858 16 17 18 19 16 H 0.000000 17 C 4.081417 0.000000 18 H 3.811747 1.081065 0.000000 19 H 5.160632 1.079557 1.800094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119874 0.9882794 0.8757004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8498417383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312605354908E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-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 0.001126545 0.000994580 -0.000564274 2 6 -0.001598796 0.000449625 -0.002664645 3 6 -0.001617873 -0.000010069 -0.001819819 4 6 0.001809932 0.000916701 0.000231533 5 1 0.000397304 0.000196361 0.000012637 6 1 0.000503509 0.000222000 0.000164904 7 1 -0.000100035 -0.000015965 -0.000084293 8 1 -0.000126125 0.000052034 -0.000165926 9 16 0.003301697 0.007079887 0.000932730 10 8 0.001920980 -0.005439082 0.001483577 11 8 -0.003667363 -0.003042125 -0.000445498 12 6 -0.001190846 0.000004328 -0.001423492 13 6 -0.000893047 0.000296686 -0.001697614 14 6 0.000183433 -0.001325266 0.002213411 15 1 0.000100897 -0.000212370 0.000372584 16 1 0.000015163 -0.000143138 0.000253134 17 6 -0.000134095 -0.000005485 0.002444252 18 1 0.000060759 0.000017664 0.000558075 19 1 -0.000092041 -0.000036366 0.000198724 ------------------------------------------------------------------- Cartesian Forces: Max 0.007079887 RMS 0.001695893 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 = 0.000000947 at pt 33 Maximum DWI gradient std dev = 0.009985648 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30122 NET REACTION COORDINATE UP TO THIS POINT = 3.93514 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510206 -0.397933 1.743032 2 6 0 -0.309479 0.814880 0.901501 3 6 0 0.531311 -1.459070 -0.143860 4 6 0 -0.077997 -1.560787 1.227490 5 1 0 -1.021327 -0.290194 2.693544 6 1 0 -0.175612 -2.531811 1.690531 7 1 0 0.851876 -2.423718 -0.583857 8 1 0 -0.673585 1.741929 1.378114 9 16 0 -1.276735 0.461554 -0.689654 10 8 0 -2.679967 0.409796 -0.316304 11 8 0 -0.503072 -0.997229 -1.055410 12 6 0 1.595520 -0.361751 -0.189670 13 6 0 1.084514 0.926359 0.344231 14 6 0 2.789640 -0.541259 -0.755791 15 1 0 3.535338 0.238198 -0.838255 16 1 0 3.114132 -1.482462 -1.177826 17 6 0 1.728657 2.092835 0.240077 18 1 0 2.708068 2.193696 -0.206078 19 1 0 1.334191 3.030473 0.601970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489759 0.000000 3 C 2.402317 2.640180 0.000000 4 C 1.343435 2.409076 1.504062 0.000000 5 H 1.084585 2.222461 3.439159 2.157219 0.000000 6 H 2.160589 3.441051 2.239532 1.080196 2.597329 7 H 3.372460 3.747472 1.107658 2.211400 4.336147 8 H 2.176894 1.104153 3.743604 3.359367 2.445568 9 S 2.691513 1.895309 2.693643 3.033525 3.475109 10 O 3.098573 2.695618 3.719503 3.610643 3.507172 11 O 2.861902 2.674082 1.454018 2.389543 3.850083 12 C 2.858448 2.490809 1.529297 2.499338 3.894346 13 C 2.500705 1.505388 2.496905 2.884003 3.381396 14 C 4.141696 3.766997 2.513342 3.632655 5.146301 15 H 4.840882 4.259334 3.519529 4.534296 5.789300 16 H 4.779481 4.617628 2.782193 3.997670 5.788871 17 C 3.670873 2.494924 3.767900 4.193798 4.388706 18 H 4.568682 3.497635 4.252627 4.890135 5.337218 19 H 4.056820 2.774927 4.621349 4.844091 4.577114 6 7 8 9 10 6 H 0.000000 7 H 2.498051 0.000000 8 H 4.313982 4.850667 0.000000 9 S 3.979697 3.587055 2.505756 0.000000 10 O 4.353417 4.535890 2.944690 1.452973 0.000000 11 O 3.162652 2.023145 3.667983 1.691265 2.695342 12 C 3.373607 2.227128 3.468753 3.029465 4.346390 13 C 3.919105 3.484032 2.196584 2.619248 3.856743 14 C 4.328915 2.707054 4.664807 4.188724 5.569044 15 H 5.276254 3.788335 4.988840 4.819545 6.239543 16 H 4.488989 2.521223 5.592524 4.826720 6.155846 17 C 5.207438 4.674063 2.681236 3.543706 4.751646 18 H 5.851765 4.990859 3.761559 4.371820 5.676739 19 H 5.865447 5.602411 2.508766 3.883886 4.881049 11 12 13 14 15 11 O 0.000000 12 C 2.357419 0.000000 13 C 2.860002 1.485060 0.000000 14 C 3.337608 1.333657 2.504277 0.000000 15 H 4.228733 2.131548 2.806844 1.081859 0.000000 16 H 3.651657 2.130406 3.498346 1.081328 1.803717 17 C 4.025840 2.495475 1.336576 3.009301 2.804742 18 H 4.605951 2.787174 2.131879 2.790846 2.215400 19 H 4.727031 3.493160 2.134494 4.088902 3.836157 16 17 18 19 16 H 0.000000 17 C 4.088122 0.000000 18 H 3.824045 1.080959 0.000000 19 H 5.167441 1.079692 1.800188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6128997 0.9909082 0.8766147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9575912552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320916354004E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 0.001121035 0.000869902 -0.000258995 2 6 -0.000496947 0.000614070 -0.001253275 3 6 -0.001278272 0.000187294 -0.001360021 4 6 0.001359976 0.000823683 0.000029855 5 1 0.000261884 0.000123091 0.000013957 6 1 0.000315515 0.000163997 0.000075312 7 1 -0.000110251 0.000006325 -0.000091228 8 1 -0.000029426 0.000054120 -0.000074894 9 16 0.001263503 0.004351271 -0.000454192 10 8 0.001285867 -0.004625844 0.000887452 11 8 -0.003139625 -0.001537038 -0.000152268 12 6 -0.000853021 0.000073160 -0.001299438 13 6 -0.000273133 0.000362845 -0.001092701 14 6 0.000152838 -0.001159041 0.001889407 15 1 0.000070181 -0.000181688 0.000305111 16 1 0.000021083 -0.000125132 0.000239626 17 6 0.000285028 0.000010175 0.002004209 18 1 0.000045360 0.000032577 0.000344798 19 1 -0.000001595 -0.000043767 0.000247286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625844 RMS 0.001189381 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010284839 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 = 0.30165 NET REACTION COORDINATE UP TO THIS POINT = 4.23679 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503008 -0.392516 1.741806 2 6 0 -0.311120 0.818966 0.895014 3 6 0 0.524066 -1.457161 -0.151814 4 6 0 -0.070661 -1.555470 1.227153 5 1 0 -1.004456 -0.282129 2.696989 6 1 0 -0.156919 -2.524515 1.696308 7 1 0 0.843605 -2.422605 -0.591241 8 1 0 -0.674184 1.746062 1.373174 9 16 0 -1.274978 0.469870 -0.691090 10 8 0 -2.676161 0.388935 -0.312791 11 8 0 -0.516595 -1.002437 -1.056197 12 6 0 1.590172 -0.360933 -0.196937 13 6 0 1.083493 0.928232 0.338551 14 6 0 2.791339 -0.548553 -0.744778 15 1 0 3.542900 0.226251 -0.817248 16 1 0 3.116121 -1.492285 -1.161044 17 6 0 1.732088 2.093355 0.251949 18 1 0 2.714985 2.196604 -0.185557 19 1 0 1.337013 3.028032 0.621247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490492 0.000000 3 C 2.402945 2.640859 0.000000 4 C 1.343225 2.409582 1.504964 0.000000 5 H 1.084440 2.222665 3.439877 2.157264 0.000000 6 H 2.160386 3.441616 2.240210 1.080090 2.597686 7 H 3.373090 3.748350 1.107828 2.212321 4.336983 8 H 2.176857 1.104518 3.744600 3.359416 2.444407 9 S 2.694184 1.888548 2.690878 3.038427 3.481058 10 O 3.091056 2.690192 3.698031 3.597328 3.507663 11 O 2.863740 2.677116 1.451777 2.391316 3.852694 12 C 2.853265 2.489866 1.529814 2.492653 3.887559 13 C 2.496094 1.505502 2.498703 2.879317 3.374424 14 C 4.130396 3.766202 2.513504 3.618486 5.130770 15 H 4.827111 4.258711 3.519948 4.517956 5.769468 16 H 4.768031 4.616842 2.781821 3.982845 5.773045 17 C 3.659902 2.492449 3.772069 4.185076 4.371478 18 H 4.557823 3.496116 4.260429 4.881970 5.318593 19 H 4.042459 2.769704 4.623360 4.832925 4.555036 6 7 8 9 10 6 H 0.000000 7 H 2.498863 0.000000 8 H 4.313908 4.851844 0.000000 9 S 3.989495 3.586750 2.500161 0.000000 10 O 4.344105 4.513429 2.948251 1.453607 0.000000 11 O 3.165813 2.020694 3.671637 1.695917 2.674377 12 C 3.364192 2.227853 3.468715 3.023823 4.333280 13 C 3.911980 3.485709 2.197435 2.613932 3.853581 14 C 4.307615 2.707270 4.664850 4.192254 5.564085 15 H 5.251032 3.788629 4.989145 4.825683 6.241607 16 H 4.465730 2.520813 5.592456 4.832458 6.148906 17 C 5.194155 4.679131 2.677294 3.545063 4.759899 18 H 5.837654 5.000373 3.757538 4.376868 5.687557 19 H 5.849646 5.605624 2.500751 3.884445 4.893141 11 12 13 14 15 11 O 0.000000 12 C 2.363963 0.000000 13 C 2.869336 1.485065 0.000000 14 C 3.353419 1.333467 2.504243 0.000000 15 H 4.248090 2.131365 2.806658 1.081858 0.000000 16 H 3.667092 2.130253 3.498466 1.081384 1.803802 17 C 4.043730 2.499034 1.336296 3.015818 2.812170 18 H 4.629793 2.793981 2.131952 2.802578 2.228625 19 H 4.742822 3.495511 2.133857 4.095491 3.845150 16 17 18 19 16 H 0.000000 17 C 4.094986 0.000000 18 H 3.836715 1.080813 0.000000 19 H 5.174461 1.079854 1.800281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141713 0.9922607 0.8769297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0272965096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326967425300E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 0.000978778 0.000756470 -0.000117944 2 6 -0.000086980 0.000576828 -0.000745031 3 6 -0.000923154 0.000316998 -0.001006812 4 6 0.000865597 0.000702167 -0.000131208 5 1 0.000198806 0.000091154 0.000012982 6 1 0.000184497 0.000112867 0.000021623 7 1 -0.000089377 0.000021111 -0.000076212 8 1 0.000002199 0.000050933 -0.000051767 9 16 -0.000083718 0.002406173 -0.000487682 10 8 0.000653317 -0.003660461 0.000473557 11 8 -0.002231963 -0.000614495 -0.000146855 12 6 -0.000457740 0.000132936 -0.001001668 13 6 0.000065041 0.000404569 -0.000692576 14 6 0.000126439 -0.000953265 0.001519068 15 1 0.000049137 -0.000160869 0.000240575 16 1 0.000007101 -0.000100397 0.000194442 17 6 0.000613886 -0.000046668 0.001560485 18 1 0.000063623 0.000012762 0.000218261 19 1 0.000064511 -0.000048810 0.000216761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660461 RMS 0.000831502 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012503141 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 = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 4.53887 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494900 -0.385990 1.740715 2 6 0 -0.311179 0.824029 0.889008 3 6 0 0.517267 -1.453979 -0.159822 4 6 0 -0.064622 -1.549367 1.225596 5 1 0 -0.986708 -0.273266 2.700497 6 1 0 -0.142470 -2.516927 1.699073 7 1 0 0.835223 -2.420155 -0.599175 8 1 0 -0.673206 1.751459 1.367668 9 16 0 -1.276248 0.475912 -0.692415 10 8 0 -2.674793 0.366707 -0.309838 11 8 0 -0.528721 -1.004673 -1.057753 12 6 0 1.585872 -0.359549 -0.203882 13 6 0 1.084143 0.930844 0.333461 14 6 0 2.793709 -0.556670 -0.733024 15 1 0 3.551824 0.212594 -0.795372 16 1 0 3.117735 -1.503344 -1.143272 17 6 0 1.739235 2.093315 0.264421 18 1 0 2.725022 2.197261 -0.166130 19 1 0 1.346016 3.025410 0.642458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491075 0.000000 3 C 2.403565 2.641152 0.000000 4 C 1.343106 2.409791 1.505682 0.000000 5 H 1.084326 2.223035 3.440559 2.157315 0.000000 6 H 2.160285 3.441897 2.240671 1.080006 2.598000 7 H 3.373743 3.748821 1.107982 2.213094 4.337787 8 H 2.177073 1.104675 3.745035 3.359466 2.444223 9 S 2.696943 1.885058 2.687904 3.041145 3.486682 10 O 3.085977 2.689433 3.677859 3.583558 3.510172 11 O 2.866241 2.679805 1.449913 2.392857 3.856054 12 C 2.848117 2.488788 1.530239 2.486605 3.880854 13 C 2.491545 1.505645 2.500411 2.875242 3.367665 14 C 4.118673 3.765321 2.513148 3.604400 5.114776 15 H 4.813109 4.258378 3.519932 4.501944 5.749385 16 H 4.755733 4.615656 2.780655 3.967500 5.756223 17 C 3.649351 2.491063 3.775776 4.176948 4.354990 18 H 4.547213 3.495368 4.266823 4.874038 5.300754 19 H 4.028994 2.766434 4.625516 4.822710 4.534136 6 7 8 9 10 6 H 0.000000 7 H 2.499438 0.000000 8 H 4.314004 4.852443 0.000000 9 S 3.995216 3.585277 2.496922 0.000000 10 O 4.331712 4.491162 2.955997 1.454036 0.000000 11 O 3.167995 2.018472 3.674209 1.698352 2.654371 12 C 3.355992 2.228413 3.468365 3.021322 4.323418 13 C 3.905970 3.487258 2.198015 2.613586 3.855086 14 C 4.287056 2.706688 4.664747 4.199098 5.562034 15 H 5.226887 3.788110 4.989762 4.836343 6.247420 16 H 4.442433 2.519215 5.591940 4.840228 6.143703 17 C 5.182024 4.683423 2.674676 3.553120 4.774369 18 H 5.824523 5.007934 3.754894 4.387503 5.703472 19 H 5.835197 5.608631 2.495223 3.893339 4.913499 11 12 13 14 15 11 O 0.000000 12 C 2.369976 0.000000 13 C 2.878026 1.485121 0.000000 14 C 3.368189 1.333311 2.504536 0.000000 15 H 4.266314 2.131238 2.807062 1.081846 0.000000 16 H 3.681390 2.130100 3.498787 1.081429 1.803860 17 C 4.060702 2.501874 1.336133 3.021462 2.818821 18 H 4.651260 2.799352 2.132108 2.812512 2.240190 19 H 4.758878 3.497395 2.133369 4.101105 3.852905 16 17 18 19 16 H 0.000000 17 C 4.100954 0.000000 18 H 3.847533 1.080720 0.000000 19 H 5.180486 1.079969 1.800362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167460 0.9921971 0.8764026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0614437175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331333412093E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 0.000736987 0.000650994 -0.000108751 2 6 0.000032947 0.000499347 -0.000555888 3 6 -0.000581315 0.000328382 -0.000707822 4 6 0.000475095 0.000584000 -0.000208875 5 1 0.000149075 0.000073352 -0.000001115 6 1 0.000097798 0.000077411 -0.000003083 7 1 -0.000060554 0.000023734 -0.000054523 8 1 0.000011124 0.000047111 -0.000047091 9 16 -0.000893243 0.001158908 -0.000195635 10 8 0.000186258 -0.002722285 0.000324338 11 8 -0.001291544 -0.000075959 -0.000257479 12 6 -0.000129649 0.000126574 -0.000672073 13 6 0.000208305 0.000387870 -0.000461159 14 6 0.000106706 -0.000724604 0.001157102 15 1 0.000027607 -0.000135019 0.000177097 16 1 -0.000002131 -0.000073892 0.000146334 17 6 0.000758694 -0.000158183 0.001158254 18 1 0.000075016 -0.000019451 0.000156638 19 1 0.000092822 -0.000048288 0.000153729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722285 RMS 0.000584467 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017236914 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 = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 4.84077 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487159 -0.378311 1.738934 2 6 0 -0.310522 0.829986 0.882363 3 6 0 0.511644 -1.449988 -0.167422 4 6 0 -0.060417 -1.542514 1.222898 5 1 0 -0.969871 -0.263127 2.702905 6 1 0 -0.132605 -2.508882 1.699565 7 1 0 0.827719 -2.416986 -0.606623 8 1 0 -0.671229 1.758247 1.360548 9 16 0 -1.280739 0.479652 -0.693095 10 8 0 -2.676086 0.344172 -0.306021 11 8 0 -0.537430 -1.003779 -1.060873 12 6 0 1.583274 -0.358063 -0.209639 13 6 0 1.086059 0.933741 0.328705 14 6 0 2.796925 -0.565073 -0.721098 15 1 0 3.561591 0.198326 -0.774140 16 1 0 3.119389 -1.514854 -1.125456 17 6 0 1.749897 2.092042 0.276950 18 1 0 2.739101 2.194005 -0.146108 19 1 0 1.360328 3.022637 0.662502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.404225 2.641267 0.000000 4 C 1.343045 2.409828 1.506255 0.000000 5 H 1.084213 2.223513 3.441265 2.157396 0.000000 6 H 2.160229 3.442022 2.240972 1.079949 2.598292 7 H 3.374424 3.749066 1.108100 2.213737 4.338596 8 H 2.177599 1.104734 3.745217 3.359622 2.444803 9 S 2.698265 1.883115 2.685606 3.041278 3.490154 10 O 3.081432 2.691498 3.660580 3.569160 3.511925 11 O 2.869261 2.681483 1.448417 2.394449 3.860259 12 C 2.843245 2.488050 1.530514 2.481291 3.874336 13 C 2.487016 1.505903 2.501652 2.871555 3.360978 14 C 4.107536 3.764772 2.512397 3.591506 5.099385 15 H 4.800046 4.258669 3.519549 4.487497 5.730352 16 H 4.743802 4.614532 2.778915 3.953062 5.739793 17 C 3.639294 2.490911 3.778454 4.169178 4.339264 18 H 4.536403 3.495497 4.270913 4.865496 5.283072 19 H 4.017258 2.765465 4.627463 4.813850 4.515453 6 7 8 9 10 6 H 0.000000 7 H 2.499834 0.000000 8 H 4.314329 4.852749 0.000000 9 S 3.996795 3.583794 2.494745 0.000000 10 O 4.316432 4.471130 2.965891 1.454364 0.000000 11 O 3.170053 2.016711 3.675591 1.699512 2.638300 12 C 3.348929 2.228817 3.468002 3.022924 4.317936 13 C 3.900776 3.488402 2.198311 2.617634 3.860597 14 C 4.268507 2.705635 4.664672 4.209464 5.563531 15 H 5.205313 3.787081 4.990693 4.851173 6.256918 16 H 4.420894 2.516900 5.591260 4.850373 6.141253 17 C 5.170701 4.686411 2.673472 3.567288 4.794187 18 H 5.811226 5.012653 3.753698 4.404238 5.724658 19 H 5.822546 5.611046 2.492624 3.908919 4.940126 11 12 13 14 15 11 O 0.000000 12 C 2.374644 0.000000 13 C 2.884550 1.485192 0.000000 14 C 3.380212 1.333189 2.505114 0.000000 15 H 4.281267 2.131190 2.808089 1.081807 0.000000 16 H 3.692924 2.129914 3.499233 1.081467 1.803871 17 C 4.075015 2.503507 1.336046 3.025332 2.823683 18 H 4.668862 2.802324 2.132196 2.818948 2.248032 19 H 4.773210 3.498495 2.133103 4.104854 3.858268 16 17 18 19 16 H 0.000000 17 C 4.105113 0.000000 18 H 3.854786 1.080694 0.000000 19 H 5.184584 1.080010 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211872 0.9907537 0.8749971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0675121206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334467653387E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000453596 0.000538473 -0.000148059 2 6 0.000053406 0.000411322 -0.000463781 3 6 -0.000318101 0.000276995 -0.000462754 4 6 0.000203282 0.000471948 -0.000211826 5 1 0.000096326 0.000058849 -0.000015651 6 1 0.000043425 0.000053635 -0.000009828 7 1 -0.000038226 0.000019551 -0.000035076 8 1 0.000012960 0.000041007 -0.000045697 9 16 -0.001216305 0.000447234 -0.000023522 10 8 -0.000032900 -0.001939615 0.000385623 11 8 -0.000574327 0.000217293 -0.000350243 12 6 0.000075940 0.000076528 -0.000401969 13 6 0.000254985 0.000327785 -0.000315201 14 6 0.000102238 -0.000510928 0.000837693 15 1 0.000012335 -0.000102114 0.000121880 16 1 -0.000002686 -0.000049020 0.000105475 17 6 0.000719301 -0.000254807 0.000815722 18 1 0.000064853 -0.000042278 0.000119763 19 1 0.000089900 -0.000041857 0.000097453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939615 RMS 0.000428518 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023012502 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30171 NET REACTION COORDINATE UP TO THIS POINT = 5.14247 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481373 -0.369793 1.735894 2 6 0 -0.309602 0.836544 0.874716 3 6 0 0.507489 -1.445707 -0.174112 4 6 0 -0.058534 -1.535172 1.219349 5 1 0 -0.956928 -0.251953 2.702968 6 1 0 -0.127674 -2.500488 1.698526 7 1 0 0.821342 -2.413720 -0.612838 8 1 0 -0.668601 1.766192 1.351532 9 16 0 -1.287771 0.481393 -0.693407 10 8 0 -2.679017 0.322271 -0.299433 11 8 0 -0.541848 -0.999926 -1.065829 12 6 0 1.582589 -0.356983 -0.213750 13 6 0 1.088881 0.936354 0.324302 14 6 0 2.801008 -0.573139 -0.709624 15 1 0 3.571460 0.184852 -0.754795 16 1 0 3.121734 -1.525850 -1.108487 17 6 0 1.762700 2.089429 0.288748 18 1 0 2.755926 2.187147 -0.125854 19 1 0 1.377595 3.019659 0.679589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492106 0.000000 3 C 2.404904 2.641278 0.000000 4 C 1.343026 2.409739 1.506692 0.000000 5 H 1.084099 2.224041 3.441969 2.157519 0.000000 6 H 2.160176 3.442026 2.241154 1.079919 2.598552 7 H 3.375092 3.749142 1.108167 2.214258 4.339361 8 H 2.178353 1.104753 3.745274 3.359860 2.445899 9 S 2.697461 1.882009 2.684463 3.039111 3.490360 10 O 3.074272 2.693925 3.646269 3.552989 3.508523 11 O 2.872346 2.681842 1.447408 2.396272 3.864658 12 C 2.839228 2.487901 1.530598 2.476931 3.868775 13 C 2.482803 1.506212 2.502129 2.868120 3.354916 14 C 4.098284 3.764736 2.511648 3.580981 5.086357 15 H 4.789219 4.259419 3.519067 4.475777 5.714300 16 H 4.733852 4.613899 2.777365 3.941194 5.725861 17 C 3.630134 2.491489 3.779812 4.161808 4.325148 18 H 4.525943 3.496103 4.272637 4.856585 5.266568 19 H 4.007484 2.765990 4.628756 4.806276 4.499722 6 7 8 9 10 6 H 0.000000 7 H 2.500113 0.000000 8 H 4.314808 4.852870 0.000000 9 S 3.994844 3.582810 2.493162 0.000000 10 O 4.297576 4.453806 2.975292 1.454683 0.000000 11 O 3.172520 2.015516 3.675746 1.699825 2.627367 12 C 3.343115 2.229111 3.467829 3.028517 4.316250 13 C 3.896201 3.488955 2.198312 2.625109 3.868230 14 C 4.253356 2.704844 4.664657 4.222608 5.567827 15 H 5.187816 3.786275 4.991530 4.868658 6.268549 16 H 4.403169 2.515111 5.590696 4.862618 6.141566 17 C 5.160264 4.688002 2.673054 3.585496 4.816395 18 H 5.798055 5.014753 3.753300 4.425291 5.748609 19 H 5.811720 5.612610 2.491907 3.928370 4.968952 11 12 13 14 15 11 O 0.000000 12 C 2.377530 0.000000 13 C 2.888066 1.485250 0.000000 14 C 3.388763 1.333101 2.505784 0.000000 15 H 4.291823 2.131179 2.809342 1.081752 0.000000 16 H 3.701385 2.129735 3.499689 1.081487 1.803844 17 C 4.085332 2.503972 1.335993 3.027227 2.826306 18 H 4.681485 2.803042 2.132173 2.821702 2.251632 19 H 4.784120 3.498827 2.133012 4.106606 3.860911 16 17 18 19 16 H 0.000000 17 C 4.107247 0.000000 18 H 3.858203 1.080714 0.000000 19 H 5.186607 1.079995 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274299 0.9883589 0.8729977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0625912436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336746999945E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 0.000210754 0.000421472 -0.000177517 2 6 0.000048370 0.000324360 -0.000389526 3 6 -0.000158920 0.000211621 -0.000291112 4 6 0.000025548 0.000363715 -0.000185525 5 1 0.000048974 0.000045594 -0.000020521 6 1 0.000010284 0.000036941 -0.000010004 7 1 -0.000024164 0.000014419 -0.000020930 8 1 0.000012243 0.000032614 -0.000042518 9 16 -0.001162336 0.000099007 0.000014613 10 8 -0.000043755 -0.001357950 0.000499771 11 8 -0.000156927 0.000330342 -0.000377469 12 6 0.000154901 0.000026888 -0.000214860 13 6 0.000248337 0.000255497 -0.000212513 14 6 0.000098941 -0.000345566 0.000585532 15 1 0.000005988 -0.000070302 0.000080674 16 1 -0.000000348 -0.000030585 0.000073508 17 6 0.000570872 -0.000277495 0.000540051 18 1 0.000039945 -0.000048066 0.000090807 19 1 0.000071294 -0.000032507 0.000057540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357950 RMS 0.000325192 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027883221 at pt 48 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 = 0.30191 NET REACTION COORDINATE UP TO THIS POINT = 5.44438 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478344 -0.360957 1.731546 2 6 0 -0.308555 0.843352 0.866350 3 6 0 0.504505 -1.441486 -0.179818 4 6 0 -0.059264 -1.527752 1.215114 5 1 0 -0.949407 -0.240387 2.700368 6 1 0 -0.127858 -2.492147 1.696203 7 1 0 0.815930 -2.410687 -0.617699 8 1 0 -0.665603 1.774804 1.341121 9 16 0 -1.295997 0.481742 -0.693708 10 8 0 -2.681970 0.301338 -0.289083 11 8 0 -0.542539 -0.993860 -1.072437 12 6 0 1.583402 -0.356490 -0.216229 13 6 0 1.092257 0.938476 0.320346 14 6 0 2.805653 -0.580606 -0.698821 15 1 0 3.580936 0.172734 -0.737504 16 1 0 3.124789 -1.535899 -1.092760 17 6 0 1.775880 2.086070 0.299044 18 1 0 2.773274 2.178440 -0.106760 19 1 0 1.395133 3.016724 0.693025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492565 0.000000 3 C 2.405587 2.641216 0.000000 4 C 1.343034 2.409547 1.507021 0.000000 5 H 1.083999 2.224591 3.442669 2.157694 0.000000 6 H 2.160107 3.441927 2.241255 1.079911 2.598791 7 H 3.375721 3.749085 1.108186 2.214665 4.340067 8 H 2.179214 1.104759 3.745254 3.360119 2.447263 9 S 2.694542 1.881378 2.684156 3.034992 3.487313 10 O 3.062278 2.694791 3.633592 3.533662 3.497436 11 O 2.875241 2.681230 1.446872 2.398225 3.868763 12 C 2.836308 2.488193 1.530543 2.473651 3.864601 13 C 2.479274 1.506468 2.501966 2.865117 3.350018 14 C 4.091402 3.765065 2.511128 3.573232 5.076487 15 H 4.781087 4.260308 3.518686 4.467150 5.702074 16 H 4.726496 4.613763 2.776377 3.932498 5.715352 17 C 3.622365 2.492199 3.780127 4.155316 4.313462 18 H 4.516738 3.496723 4.272764 4.848348 5.252527 19 H 3.999646 2.766973 4.629332 4.800012 4.487212 6 7 8 9 10 6 H 0.000000 7 H 2.500302 0.000000 8 H 4.315336 4.852860 0.000000 9 S 3.990017 3.582200 2.491974 0.000000 10 O 4.274156 4.438285 2.982348 1.455056 0.000000 11 O 3.175247 2.014851 3.675038 1.699569 2.620753 12 C 3.338688 2.229331 3.467820 3.036701 4.316415 13 C 3.892408 3.489008 2.198067 2.634515 3.875840 14 C 4.242124 2.704584 4.664648 4.236997 5.573125 15 H 5.174908 3.785984 4.992035 4.886909 6.280256 16 H 4.390038 2.514313 5.590314 4.875804 6.143272 17 C 5.151344 4.688576 2.672761 3.604976 4.837726 18 H 5.786330 5.015211 3.753019 4.447724 5.772039 19 H 5.802890 5.613400 2.491792 3.948587 4.996061 11 12 13 14 15 11 O 0.000000 12 C 2.378857 0.000000 13 C 2.889001 1.485285 0.000000 14 C 3.394225 1.333050 2.506399 0.000000 15 H 4.298392 2.131185 2.810504 1.081703 0.000000 16 H 3.707225 2.129598 3.500084 1.081490 1.803803 17 C 4.091699 2.503728 1.335952 3.027760 2.827280 18 H 4.689417 2.802436 2.132075 2.822042 2.252335 19 H 4.791265 3.498680 2.133012 4.107017 3.861662 16 17 18 19 16 H 0.000000 17 C 4.107960 0.000000 18 H 3.859025 1.080741 0.000000 19 H 5.187207 1.079957 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348476 0.9857081 0.8708449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0655794026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000565 0.000010 0.000453 Rot= 1.000000 0.000019 0.000144 0.000173 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) = -0.338418956127E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.77D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 0.000059492 0.000306433 -0.000172311 2 6 0.000039824 0.000243439 -0.000304244 3 6 -0.000081049 0.000153434 -0.000186369 4 6 -0.000072985 0.000262974 -0.000156266 5 1 0.000017747 0.000033003 -0.000018138 6 1 -0.000007914 0.000024720 -0.000009643 7 1 -0.000015864 0.000010755 -0.000012295 8 1 0.000010689 0.000023307 -0.000035551 9 16 -0.000930137 -0.000039878 0.000021345 10 8 0.000043442 -0.000939545 0.000525092 11 8 0.000027519 0.000330244 -0.000342683 12 6 0.000153828 -0.000002933 -0.000101601 13 6 0.000207134 0.000186067 -0.000138335 14 6 0.000081005 -0.000231632 0.000406488 15 1 0.000003097 -0.000046706 0.000053326 16 1 0.000000639 -0.000018920 0.000050508 17 6 0.000397748 -0.000231425 0.000325487 18 1 0.000016097 -0.000041127 0.000064337 19 1 0.000049690 -0.000022209 0.000030852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939545 RMS 0.000244080 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032094249 at pt 72 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 = 0.30234 NET REACTION COORDINATE UP TO THIS POINT = 5.74672 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477708 -0.352314 1.726283 2 6 0 -0.307351 0.850136 0.857891 3 6 0 0.502142 -1.437438 -0.184891 4 6 0 -0.062397 -1.520636 1.210193 5 1 0 -0.946541 -0.229159 2.695774 6 1 0 -0.132639 -2.484323 1.692481 7 1 0 0.811105 -2.407879 -0.621727 8 1 0 -0.662334 1.783561 1.330321 9 16 0 -1.304326 0.481399 -0.693994 10 8 0 -2.683891 0.281143 -0.275488 11 8 0 -0.540701 -0.986300 -1.080328 12 6 0 1.585070 -0.356505 -0.217354 13 6 0 1.095865 0.940215 0.316796 14 6 0 2.810536 -0.587675 -0.688268 15 1 0 3.589979 0.161578 -0.721307 16 1 0 3.128238 -1.545263 -1.077751 17 6 0 1.788209 2.082693 0.307178 18 1 0 2.789454 2.169537 -0.090318 19 1 0 1.411262 3.014248 0.702561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492988 0.000000 3 C 2.406281 2.641149 0.000000 4 C 1.343059 2.409290 1.507278 0.000000 5 H 1.083921 2.225141 3.443378 2.157910 0.000000 6 H 2.160018 3.441755 2.241304 1.079921 2.598999 7 H 3.376320 3.748983 1.108169 2.214980 4.340731 8 H 2.180100 1.104756 3.745224 3.360368 2.448730 9 S 2.690003 1.881029 2.684110 3.029267 3.481871 10 O 3.045587 2.693741 3.621123 3.510824 3.479539 11 O 2.878015 2.680231 1.446670 2.400161 3.872585 12 C 2.834219 2.488653 1.530426 2.471283 3.861552 13 C 2.476574 1.506624 2.501486 2.862781 3.346400 14 C 4.086318 3.765518 2.510809 3.567676 5.069112 15 H 4.775024 4.261122 3.518427 4.460985 5.692902 16 H 4.721078 4.613883 2.775824 3.926250 5.707490 17 C 3.616282 2.492761 3.779870 4.150200 4.304522 18 H 4.509337 3.497159 4.272119 4.841669 5.241537 19 H 3.993739 2.767877 4.629425 4.795261 4.477926 6 7 8 9 10 6 H 0.000000 7 H 2.500411 0.000000 8 H 4.315851 4.852801 0.000000 9 S 3.982916 3.581647 2.491110 0.000000 10 O 4.246126 4.423315 2.987068 1.455489 0.000000 11 O 3.177901 2.014592 3.673983 1.698976 2.616762 12 C 3.335507 2.229501 3.467853 3.045961 4.316712 13 C 3.889626 3.488789 2.197665 2.644452 3.882233 14 C 4.234090 2.704680 4.664578 4.251475 5.577988 15 H 5.165757 3.786048 4.992211 4.904820 6.290826 16 H 4.380563 2.514193 5.590019 4.888993 6.144934 17 C 5.144546 4.688585 2.672352 3.623570 4.856414 18 H 5.777146 5.014877 3.752603 4.469146 5.792911 19 H 5.796365 5.613678 2.491681 3.967381 5.019633 11 12 13 14 15 11 O 0.000000 12 C 2.379132 0.000000 13 C 2.888212 1.485301 0.000000 14 C 3.397558 1.333029 2.506930 0.000000 15 H 4.302213 2.131205 2.811501 1.081667 0.000000 16 H 3.711274 2.129506 3.500415 1.081484 1.803764 17 C 4.094840 2.503215 1.335922 3.027694 2.827514 18 H 4.693544 2.801351 2.131951 2.821384 2.251863 19 H 4.795127 3.498346 2.133050 4.106851 3.861597 16 17 18 19 16 H 0.000000 17 C 4.108013 0.000000 18 H 3.858697 1.080757 0.000000 19 H 5.187163 1.079913 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427629 0.9833175 0.8688420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0862228535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 0.000149 0.000172 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) = -0.339610297208E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-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 -0.000003827 0.000196396 -0.000135066 2 6 0.000029630 0.000164923 -0.000207872 3 6 -0.000045874 0.000106260 -0.000123312 4 6 -0.000100457 0.000171672 -0.000123934 5 1 0.000003490 0.000021006 -0.000013519 6 1 -0.000013854 0.000016000 -0.000009553 7 1 -0.000010971 0.000008445 -0.000007926 8 1 0.000008680 0.000014211 -0.000025487 9 16 -0.000673576 -0.000068641 0.000044534 10 8 0.000134029 -0.000616747 0.000425022 11 8 0.000076539 0.000275219 -0.000263920 12 6 0.000126572 -0.000017557 -0.000042655 13 6 0.000148689 0.000122811 -0.000086623 14 6 0.000049258 -0.000151961 0.000286584 15 1 -0.000000650 -0.000031597 0.000036238 16 1 -0.000000139 -0.000011029 0.000034992 17 6 0.000241490 -0.000157345 0.000160130 18 1 0.000000279 -0.000028997 0.000039580 19 1 0.000030691 -0.000013071 0.000012786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673576 RMS 0.000172250 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038800823 at pt 96 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 = 0.30272 NET REACTION COORDINATE UP TO THIS POINT = 6.04944 # 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 -0.478443 -0.344439 1.720615 2 6 0 -0.305916 0.856587 0.850020 3 6 0 0.499950 -1.433525 -0.189930 4 6 0 -0.067236 -1.514223 1.204460 5 1 0 -0.946329 -0.219125 2.690217 6 1 0 -0.140709 -2.477525 1.687078 7 1 0 0.806380 -2.405082 -0.625972 8 1 0 -0.658664 1.791894 1.320358 9 16 0 -1.312325 0.481074 -0.693925 10 8 0 -2.684604 0.261371 -0.259935 11 8 0 -0.537420 -0.977448 -1.089175 12 6 0 1.587172 -0.356966 -0.217379 13 6 0 1.099409 0.941692 0.313398 14 6 0 2.815732 -0.594865 -0.676734 15 1 0 3.599090 0.150488 -0.704065 16 1 0 3.132175 -1.554633 -1.061828 17 6 0 1.798911 2.079819 0.312172 18 1 0 2.803338 2.161455 -0.078351 19 1 0 1.425097 3.012638 0.707434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493374 0.000000 3 C 2.406978 2.641122 0.000000 4 C 1.343093 2.409011 1.507494 0.000000 5 H 1.083858 2.225671 3.444087 2.158137 0.000000 6 H 2.159917 3.441549 2.241325 1.079939 2.599169 7 H 3.376905 3.748898 1.108131 2.215247 4.341372 8 H 2.180964 1.104739 3.745221 3.360599 2.450196 9 S 2.684555 1.880860 2.684034 3.022469 3.475148 10 O 3.026009 2.691549 3.608179 3.485369 3.457727 11 O 2.880815 2.679133 1.446646 2.402074 3.876347 12 C 2.832445 2.489143 1.530289 2.469400 3.858982 13 C 2.474674 1.506700 2.500869 2.861218 3.343921 14 C 4.081861 3.765950 2.510612 3.563091 5.062672 15 H 4.769727 4.261786 3.518252 4.455971 5.684944 16 H 4.716261 4.614067 2.775515 3.920960 5.700493 17 C 3.612075 2.493166 3.779285 4.146785 4.298440 18 H 4.503984 3.497430 4.271057 4.836984 5.233749 19 H 3.989984 2.768627 4.629204 4.792344 4.472067 6 7 8 9 10 6 H 0.000000 7 H 2.500485 0.000000 8 H 4.316329 4.852747 0.000000 9 S 3.974313 3.580981 2.490554 0.000000 10 O 4.214713 4.408052 2.990695 1.455942 0.000000 11 O 3.180438 2.014570 3.672846 1.698230 2.613945 12 C 3.333062 2.229655 3.467854 3.055566 4.316505 13 C 3.887921 3.488435 2.197187 2.653927 3.887197 14 C 4.227595 2.704987 4.664378 4.266004 5.582164 15 H 5.158499 3.786326 4.992090 4.922538 6.300345 16 H 4.372640 2.514469 5.589678 4.902349 6.146203 17 C 5.140221 4.688237 2.671893 3.639781 4.871957 18 H 5.770987 5.014079 3.752122 4.487905 5.810404 19 H 5.792524 5.613597 2.491576 3.983228 5.039337 11 12 13 14 15 11 O 0.000000 12 C 2.378848 0.000000 13 C 2.886091 1.485311 0.000000 14 C 3.400015 1.333028 2.507416 0.000000 15 H 4.304795 2.131240 2.812407 1.081642 0.000000 16 H 3.714811 2.129445 3.500717 1.081474 1.803730 17 C 4.095009 2.502634 1.335903 3.027507 2.827666 18 H 4.694161 2.800149 2.131822 2.820553 2.251383 19 H 4.795838 3.497968 2.133109 4.106564 3.861408 16 17 18 19 16 H 0.000000 17 C 4.107884 0.000000 18 H 3.858066 1.080762 0.000000 19 H 5.186942 1.079870 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507930 0.9813740 0.8670598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1242939082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000348 0.000006 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 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) = -0.340374954802E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 -0.000010509 0.000092749 -0.000081169 2 6 0.000016173 0.000087325 -0.000111417 3 6 -0.000024680 0.000067235 -0.000082007 4 6 -0.000075011 0.000089459 -0.000085161 5 1 0.000000008 0.000009831 -0.000008078 6 1 -0.000010940 0.000009619 -0.000008766 7 1 -0.000007405 0.000006884 -0.000006069 8 1 0.000006032 0.000005976 -0.000014136 9 16 -0.000444608 -0.000050375 0.000077094 10 8 0.000186193 -0.000335191 0.000242639 11 8 0.000057977 0.000194281 -0.000158997 12 6 0.000105465 -0.000025821 -0.000020595 13 6 0.000086015 0.000064652 -0.000052046 14 6 0.000006568 -0.000087358 0.000205263 15 1 -0.000007207 -0.000022290 0.000025456 16 1 -0.000002198 -0.000004111 0.000024627 17 6 0.000110933 -0.000080888 0.000035348 18 1 -0.000007981 -0.000015938 0.000017579 19 1 0.000015175 -0.000006039 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444608 RMS 0.000106521 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056325587 at pt 145 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 6.35208 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479157 -0.338952 1.715110 2 6 0 -0.304108 0.861744 0.844002 3 6 0 0.497734 -1.429814 -0.195945 4 6 0 -0.072635 -1.509731 1.197396 5 1 0 -0.946272 -0.212635 2.684901 6 1 0 -0.150077 -2.473270 1.678954 7 1 0 0.801392 -2.401924 -0.632566 8 1 0 -0.654242 1.798337 1.313647 9 16 0 -1.319728 0.481715 -0.692744 10 8 0 -2.684474 0.243086 -0.243955 11 8 0 -0.533638 -0.966990 -1.098689 12 6 0 1.589634 -0.358027 -0.216202 13 6 0 1.102325 0.942857 0.309569 14 6 0 2.822136 -0.602962 -0.661138 15 1 0 3.609571 0.138310 -0.680905 16 1 0 3.137966 -1.564994 -1.041022 17 6 0 1.806097 2.078328 0.310729 18 1 0 2.812295 2.155841 -0.076038 19 1 0 1.434322 3.012843 0.703796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.407578 2.641151 0.000000 4 C 1.343135 2.408810 1.507683 0.000000 5 H 1.083811 2.226112 3.444700 2.158326 0.000000 6 H 2.159841 3.441394 2.241362 1.079954 2.599294 7 H 3.377460 3.748854 1.108080 2.215556 4.341993 8 H 2.181704 1.104702 3.745247 3.360817 2.451454 9 S 2.679145 1.880823 2.684012 3.015581 3.468440 10 O 3.006681 2.689336 3.595462 3.459995 3.436164 11 O 2.883551 2.677873 1.446679 2.403976 3.880061 12 C 2.830235 2.489605 1.530159 2.467351 3.855951 13 C 2.473796 1.506735 2.500129 2.860761 3.342770 14 C 4.076125 3.766193 2.510564 3.557538 5.054625 15 H 4.763020 4.262110 3.518199 4.450021 5.675167 16 H 4.709885 4.614135 2.775474 3.914272 5.691430 17 C 3.610805 2.493475 3.778306 4.146080 4.296596 18 H 4.501762 3.497588 4.269484 4.835377 5.230610 19 H 3.989823 2.769300 4.628600 4.792519 4.471657 6 7 8 9 10 6 H 0.000000 7 H 2.500700 0.000000 8 H 4.316741 4.852711 0.000000 9 S 3.965472 3.580243 2.490375 0.000000 10 O 4.183221 4.392989 2.994457 1.456327 0.000000 11 O 3.182970 2.014600 3.671641 1.697491 2.611694 12 C 3.330535 2.229843 3.467754 3.065395 4.316260 13 C 3.887627 3.487942 2.196712 2.661508 3.890490 14 C 4.219968 2.705640 4.663819 4.281654 5.586823 15 H 5.150168 3.786950 4.991395 4.941260 6.310063 16 H 4.362850 2.515327 5.589034 4.917454 6.148600 17 C 5.139620 4.687419 2.671611 3.650604 4.882726 18 H 5.769255 5.012651 3.751787 4.500737 5.822482 19 H 5.792986 5.613035 2.491795 3.992709 5.053144 11 12 13 14 15 11 O 0.000000 12 C 2.378635 0.000000 13 C 2.882201 1.485330 0.000000 14 C 3.403702 1.333050 2.507903 0.000000 15 H 4.308412 2.131301 2.813293 1.081632 0.000000 16 H 3.720432 2.129420 3.501035 1.081465 1.803701 17 C 4.090817 2.502067 1.335886 3.027570 2.828344 18 H 4.689686 2.798942 2.131671 2.820182 2.252098 19 H 4.791752 3.497610 2.133185 4.106472 3.861612 16 17 18 19 16 H 0.000000 17 C 4.107907 0.000000 18 H 3.857702 1.080755 0.000000 19 H 5.186847 1.079831 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585975 0.9800107 0.8654310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1733237196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 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) = -0.340754556017E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9990 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=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004343 0.000004147 -0.000028810 2 6 -0.000000122 0.000017984 -0.000030466 3 6 -0.000001277 0.000035591 -0.000051083 4 6 -0.000027050 0.000023825 -0.000041144 5 1 0.000000587 0.000000593 -0.000002584 6 1 -0.000004061 0.000005037 -0.000006506 7 1 -0.000003336 0.000006124 -0.000004547 8 1 0.000002558 -0.000000229 -0.000003641 9 16 -0.000238796 -0.000028754 0.000089506 10 8 0.000183600 -0.000086143 0.000052940 11 8 0.000016114 0.000100475 -0.000047903 12 6 0.000121284 -0.000035615 -0.000029877 13 6 0.000028195 0.000005545 -0.000029049 14 6 -0.000065876 -0.000020610 0.000145442 15 1 -0.000021738 -0.000018274 0.000017908 16 1 -0.000007423 0.000004468 0.000017537 17 6 0.000015991 -0.000009292 -0.000041104 18 1 -0.000006542 -0.000003270 -0.000000064 19 1 0.000003551 -0.000001602 -0.000006551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238796 RMS 0.000056152 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 = 0.000000046 at pt 41 Maximum DWI gradient std dev = 0.123850609 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29893 NET REACTION COORDINATE UP TO THIS POINT = 6.65101 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000722 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519926 -0.367717 1.748630 2 6 0 -0.142694 0.825721 1.165990 3 6 0 0.750064 -1.560519 0.091048 4 6 0 -0.066083 -1.598304 1.202937 5 1 0 -1.263645 -0.386519 2.548148 6 1 0 -0.476048 -2.533826 1.571856 7 1 0 0.951099 -2.456141 -0.498853 8 1 0 -0.564720 1.768233 1.520331 9 16 0 -1.350511 0.372404 -0.777009 10 8 0 -2.708163 0.491195 -0.350148 11 8 0 -0.614693 -0.827810 -1.164186 12 6 0 1.612469 -0.375477 -0.159850 13 6 0 1.104514 0.915524 0.378257 14 6 0 2.782151 -0.510683 -0.800175 15 1 0 3.465264 0.308271 -0.976565 16 1 0 3.140557 -1.452138 -1.191831 17 6 0 1.728374 2.088653 0.192715 18 1 0 2.647620 2.196081 -0.362836 19 1 0 1.368352 3.023586 0.594268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380604 0.000000 3 C 2.404835 2.765259 0.000000 4 C 1.420598 2.425516 1.379790 0.000000 5 H 1.092108 2.153234 3.386834 2.170753 0.000000 6 H 2.173753 3.400353 2.154871 1.085990 2.486841 7 H 3.402442 3.839101 1.091117 2.160239 4.297981 8 H 2.148583 1.091784 3.853842 3.418033 2.487541 9 S 2.759801 2.332287 2.983644 3.074676 3.411770 10 O 3.151346 2.998703 4.045185 3.709268 3.355166 11 O 2.950452 2.895975 1.993750 2.549099 3.794377 12 C 2.861725 2.506258 1.486948 2.483954 3.950368 13 C 2.482627 1.477875 2.517720 2.893047 3.465822 14 C 4.173795 3.769151 2.454753 3.647987 5.253109 15 H 4.874976 4.227961 3.464748 4.566800 5.938764 16 H 4.818861 4.639795 2.715139 4.004849 5.875371 17 C 3.675525 2.458284 3.779403 4.223065 4.541665 18 H 4.589629 3.464253 4.233056 4.920689 5.517395 19 H 4.049578 2.727772 4.652905 4.877494 4.730103 6 7 8 9 10 6 H 0.000000 7 H 2.516072 0.000000 8 H 4.303281 4.921396 0.000000 9 S 3.837711 3.657246 2.800638 0.000000 10 O 4.222226 4.700968 3.118311 1.428124 0.000000 11 O 3.227327 2.354960 3.734778 1.460085 2.604812 12 C 3.466869 2.209410 3.486926 3.117605 4.410804 13 C 3.977545 3.487260 2.194946 2.767087 3.904758 14 C 4.509490 2.688560 4.666878 4.226024 5.599092 15 H 5.486884 3.767121 4.960519 4.820335 6.207823 16 H 4.678445 2.506385 5.608537 4.865257 6.220330 17 C 5.303661 4.662357 2.668991 3.655874 4.746519 18 H 5.989353 4.953771 3.748133 4.413886 5.620606 19 H 5.936524 5.603251 2.484003 4.037497 4.891104 11 12 13 14 15 11 O 0.000000 12 C 2.484662 0.000000 13 C 2.893790 1.488040 0.000000 14 C 3.430981 1.340318 2.497446 0.000000 15 H 4.239332 2.137144 2.788806 1.080945 0.000000 16 H 3.806896 2.135237 3.495207 1.080827 1.803001 17 C 3.979561 2.491922 1.341589 2.975370 2.748411 18 H 4.519819 2.779506 2.137807 2.745165 2.146865 19 H 4.675241 3.490261 2.135462 4.053931 3.773260 16 17 18 19 16 H 0.000000 17 C 4.055667 0.000000 18 H 3.773555 1.079440 0.000000 19 H 5.134488 1.079333 1.799261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524362 0.9380568 0.8570888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4245803588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= -0.008343 0.000051 -0.007830 Rot= 0.999999 -0.000734 -0.000757 -0.000748 Ang= -0.15 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) = 0.612957176838E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-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=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088462 0.000051995 0.000243951 2 6 0.001656994 0.000443547 0.002337348 3 6 0.002835292 -0.001178324 0.002508512 4 6 0.000196875 -0.000270920 0.000233303 5 1 -0.000063515 -0.000024646 -0.000134132 6 1 -0.000111362 0.000080118 -0.000099522 7 1 0.000298584 -0.000121049 0.000237212 8 1 0.000124566 0.000025718 0.000147190 9 16 -0.002355471 -0.000243941 -0.002272006 10 8 -0.000282147 0.000506916 -0.000132827 11 8 -0.002418728 0.001051293 -0.003236008 12 6 0.000325051 -0.000324121 0.000454610 13 6 0.000161006 -0.000157464 0.000242035 14 6 -0.000077584 0.000221802 -0.000201076 15 1 -0.000074287 0.000031982 -0.000117603 16 1 0.000030324 0.000016171 0.000032008 17 6 -0.000120835 -0.000100688 -0.000178314 18 1 -0.000044368 0.000000072 -0.000073358 19 1 0.000008068 -0.000008462 0.000008676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236008 RMS 0.000972171 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 = 0.000006680 at pt 17 Maximum DWI gradient std dev = 0.040843112 at pt 20 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.30315 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520226 -0.364416 1.749833 2 6 0 -0.131929 0.826499 1.182718 3 6 0 0.768377 -1.568810 0.109937 4 6 0 -0.063260 -1.600833 1.202214 5 1 0 -1.272404 -0.388880 2.541158 6 1 0 -0.487144 -2.532358 1.566472 7 1 0 0.970343 -2.462708 -0.481775 8 1 0 -0.556139 1.770309 1.530895 9 16 0 -1.355887 0.370934 -0.783205 10 8 0 -2.709856 0.493852 -0.350710 11 8 0 -0.627851 -0.820883 -1.179923 12 6 0 1.614265 -0.377221 -0.156649 13 6 0 1.105802 0.914261 0.380123 14 6 0 2.782057 -0.509159 -0.801803 15 1 0 3.460235 0.311908 -0.985979 16 1 0 3.143047 -1.450917 -1.190339 17 6 0 1.727697 2.088115 0.191312 18 1 0 2.644199 2.196119 -0.368889 19 1 0 1.368790 3.022961 0.594203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375017 0.000000 3 C 2.408386 2.774693 0.000000 4 C 1.427386 2.428382 1.373213 0.000000 5 H 1.092046 2.150159 3.386422 2.173391 0.000000 6 H 2.175934 3.399318 2.150872 1.086324 2.482165 7 H 3.406567 3.847652 1.090855 2.155685 4.297534 8 H 2.146223 1.091768 3.863054 3.422800 2.489129 9 S 2.766830 2.360183 3.012110 3.082310 3.411110 10 O 3.153312 3.017907 4.069997 3.715339 3.347892 11 O 2.967055 2.922650 2.042691 2.569369 3.801121 12 C 2.861974 2.508395 1.485423 2.481496 3.951096 13 C 2.480945 1.477782 2.520416 2.892790 3.467579 14 C 4.175748 3.770096 2.451334 3.647419 5.256283 15 H 4.877105 4.227493 3.461825 4.567470 5.943876 16 H 4.821273 4.641498 2.709922 4.003397 5.877772 17 C 3.673834 2.456170 3.781537 4.223480 4.545094 18 H 4.588999 3.462692 4.233518 4.920929 5.521808 19 H 4.046998 2.724510 4.656112 4.878516 4.733624 6 7 8 9 10 6 H 0.000000 7 H 2.514842 0.000000 8 H 4.303367 4.929444 0.000000 9 S 3.834683 3.678550 2.820089 0.000000 10 O 4.215919 4.722529 3.131816 1.426672 0.000000 11 O 3.239078 2.395250 3.750727 1.451843 2.598243 12 C 3.468383 2.206716 3.488602 3.126357 4.415252 13 C 3.977949 3.487855 2.195255 2.776409 3.907698 14 C 4.515500 2.683483 4.667013 4.230542 5.600948 15 H 5.494238 3.761951 4.959118 4.820750 6.205376 16 H 4.684849 2.499286 5.609402 4.870863 6.224434 17 C 5.305219 4.662255 2.666719 3.661541 4.746297 18 H 5.992447 4.951687 3.746019 4.416293 5.618180 19 H 5.937286 5.604378 2.480299 4.044053 4.891279 11 12 13 14 15 11 O 0.000000 12 C 2.504198 0.000000 13 C 2.906892 1.488148 0.000000 14 C 3.444941 1.340660 2.496578 0.000000 15 H 4.246560 2.137824 2.787906 1.080739 0.000000 16 H 3.823183 2.135067 3.494394 1.080825 1.802755 17 C 3.986372 2.492354 1.341767 2.973850 2.746382 18 H 4.523979 2.779908 2.137954 2.743164 2.144053 19 H 4.680731 3.490742 2.135793 4.052410 3.771064 16 17 18 19 16 H 0.000000 17 C 4.054248 0.000000 18 H 3.771539 1.079568 0.000000 19 H 5.133047 1.079385 1.799411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452685 0.9333069 0.8547886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0312321143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000024 -0.000017 0.000009 Rot= 1.000000 0.000031 0.000009 -0.000017 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) = 0.535023455956E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 -0.000089993 0.000311722 0.000359284 2 6 0.002613406 0.000399366 0.003760579 3 6 0.004344081 -0.001795861 0.004086755 4 6 0.000380038 -0.000434041 0.000224563 5 1 -0.000131065 -0.000039642 -0.000163813 6 1 -0.000176207 0.000073929 -0.000119074 7 1 0.000452711 -0.000182586 0.000384333 8 1 0.000202435 0.000041145 0.000248251 9 16 -0.003682519 -0.000595310 -0.003842124 10 8 -0.000547458 0.000879202 -0.000167173 11 8 -0.003880587 0.001794958 -0.005109735 12 6 0.000557068 -0.000472076 0.000816371 13 6 0.000333469 -0.000295291 0.000543425 14 6 -0.000063246 0.000390285 -0.000384892 15 1 -0.000122127 0.000060988 -0.000195526 16 1 0.000052615 0.000031191 0.000034727 17 6 -0.000172615 -0.000153492 -0.000349746 18 1 -0.000080841 0.000000359 -0.000126708 19 1 0.000010836 -0.000014844 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109735 RMS 0.001553488 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 = 0.000004746 at pt 14 Maximum DWI gradient std dev = 0.026201709 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60629 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520563 -0.361803 1.751274 2 6 0 -0.120973 0.827188 1.199226 3 6 0 0.786297 -1.576509 0.128296 4 6 0 -0.060853 -1.603068 1.202125 5 1 0 -1.280491 -0.390965 2.534909 6 1 0 -0.496894 -2.531108 1.561814 7 1 0 0.991839 -2.470177 -0.462266 8 1 0 -0.545938 1.772115 1.543377 9 16 0 -1.361671 0.369713 -0.789632 10 8 0 -2.711881 0.496823 -0.351141 11 8 0 -0.640483 -0.814740 -1.196230 12 6 0 1.616641 -0.379055 -0.152850 13 6 0 1.107531 0.912839 0.382684 14 6 0 2.782018 -0.507432 -0.803684 15 1 0 3.454637 0.316019 -0.996359 16 1 0 3.145823 -1.449366 -1.189155 17 6 0 1.726998 2.087502 0.189666 18 1 0 2.640257 2.196177 -0.375873 19 1 0 1.369223 3.022288 0.593828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370448 0.000000 3 C 2.411939 2.783485 0.000000 4 C 1.433051 2.431001 1.368019 0.000000 5 H 1.091983 2.147657 3.386578 2.175551 0.000000 6 H 2.177691 3.398667 2.147745 1.086630 2.478134 7 H 3.410624 3.856361 1.090712 2.151798 4.297635 8 H 2.144171 1.091752 3.871768 3.426896 2.490305 9 S 2.774668 2.388340 3.040418 3.090483 3.411422 10 O 3.155830 3.037364 4.094608 3.721575 3.341606 11 O 2.984511 2.950258 2.090541 2.590277 3.809277 12 C 2.862450 2.510465 1.484052 2.479546 3.951906 13 C 2.479605 1.477599 2.522848 2.892472 3.469096 14 C 4.178044 3.770970 2.448349 3.647684 5.259633 15 H 4.879666 4.226922 3.459270 4.568905 5.949043 16 H 4.824033 4.643169 2.705403 4.003076 5.880571 17 C 3.672771 2.454099 3.783340 4.223954 4.548401 18 H 4.588987 3.461136 4.233736 4.921416 5.526140 19 H 4.045126 2.721333 4.658912 4.879453 4.736991 6 7 8 9 10 6 H 0.000000 7 H 2.513352 0.000000 8 H 4.303541 4.938057 0.000000 9 S 3.833001 3.702858 2.841669 0.000000 10 O 4.211167 4.746892 3.147519 1.425306 0.000000 11 O 3.251667 2.437960 3.769112 1.445117 2.593272 12 C 3.469644 2.204293 3.490196 3.136318 4.420700 13 C 3.978102 3.488857 2.195342 2.786803 3.911455 14 C 4.521294 2.678371 4.666939 4.235533 5.603235 15 H 5.501361 3.756796 4.957326 4.821041 6.202817 16 H 4.691203 2.492001 5.610149 4.877107 6.229175 17 C 5.306603 4.662393 2.664253 3.667383 4.746196 18 H 5.995296 4.949708 3.743687 4.418438 5.615496 19 H 5.937979 5.605794 2.476372 4.050667 4.891457 11 12 13 14 15 11 O 0.000000 12 C 2.524495 0.000000 13 C 2.921139 1.488281 0.000000 14 C 3.458619 1.340958 2.495705 0.000000 15 H 4.253066 2.138425 2.786909 1.080561 0.000000 16 H 3.839130 2.134922 3.493612 1.080825 1.802531 17 C 3.993580 2.492669 1.341949 2.972119 2.744002 18 H 4.527899 2.780171 2.138133 2.740916 2.140844 19 H 4.686791 3.491114 2.136080 4.050673 3.768493 16 17 18 19 16 H 0.000000 17 C 4.052610 0.000000 18 H 3.769219 1.079670 0.000000 19 H 5.131376 1.079432 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377678 0.9282654 0.8523352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6151071225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000078 -0.000023 0.000046 Rot= 1.000000 0.000040 -0.000002 -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) = 0.430695947102E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-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 -0.000103993 0.000308089 0.000457691 2 6 0.003119754 0.000331788 0.004446859 3 6 0.004969906 -0.001980788 0.004836926 4 6 0.000433226 -0.000465846 0.000314874 5 1 -0.000151828 -0.000041704 -0.000162322 6 1 -0.000187020 0.000064505 -0.000117590 7 1 0.000567515 -0.000213578 0.000506127 8 1 0.000275018 0.000042093 0.000335186 9 16 -0.004610581 -0.000635220 -0.004798452 10 8 -0.000800248 0.001180011 -0.000132661 11 8 -0.004466241 0.001938814 -0.006251203 12 6 0.000838323 -0.000564713 0.001174817 13 6 0.000550838 -0.000404352 0.000858991 14 6 -0.000039233 0.000527085 -0.000552365 15 1 -0.000157990 0.000085507 -0.000255883 16 1 0.000069308 0.000045414 0.000028096 17 6 -0.000207645 -0.000199239 -0.000503974 18 1 -0.000110167 0.000000649 -0.000173327 19 1 0.000011060 -0.000018514 -0.000011790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251203 RMS 0.001861758 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 = 0.000003330 at pt 67 Maximum DWI gradient std dev = 0.014773914 at pt 24 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.90946 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520938 -0.359875 1.752920 2 6 0 -0.109919 0.827662 1.215420 3 6 0 0.803613 -1.583500 0.146146 4 6 0 -0.058807 -1.605027 1.202637 5 1 0 -1.287838 -0.392793 2.529488 6 1 0 -0.505266 -2.530132 1.557892 7 1 0 1.015240 -2.478227 -0.440542 8 1 0 -0.534130 1.773568 1.557718 9 16 0 -1.367859 0.368688 -0.796314 10 8 0 -2.714250 0.500166 -0.351406 11 8 0 -0.652546 -0.809337 -1.213042 12 6 0 1.619732 -0.380969 -0.148290 13 6 0 1.109818 0.911239 0.386053 14 6 0 2.782041 -0.505483 -0.805883 15 1 0 3.448446 0.320629 -1.007761 16 1 0 3.148817 -1.447418 -1.188519 17 6 0 1.726262 2.086815 0.187709 18 1 0 2.635763 2.196235 -0.383867 19 1 0 1.369549 3.021603 0.592910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366780 0.000000 3 C 2.415247 2.791342 0.000000 4 C 1.437630 2.433260 1.363966 0.000000 5 H 1.091915 2.145642 3.387075 2.177284 0.000000 6 H 2.179059 3.398289 2.145298 1.086900 2.474801 7 H 3.414460 3.864854 1.090653 2.148509 4.298172 8 H 2.142394 1.091723 3.879690 3.430294 2.491090 9 S 2.783285 2.416639 3.068316 3.099189 3.412802 10 O 3.158872 3.056916 4.118809 3.728037 3.336402 11 O 3.002710 2.978530 2.137083 2.611734 3.818853 12 C 2.863130 2.512407 1.482843 2.478067 3.952797 13 C 2.478593 1.477360 2.524885 2.892073 3.470385 14 C 4.180711 3.771786 2.445947 3.648776 5.263204 15 H 4.882669 4.226296 3.457217 4.571087 5.954284 16 H 4.827206 4.644811 2.701819 4.003912 5.883853 17 C 3.672340 2.452185 3.784735 4.224481 4.551613 18 H 4.589588 3.459694 4.233685 4.922123 5.530403 19 H 4.044003 2.718404 4.661208 4.880335 4.740268 6 7 8 9 10 6 H 0.000000 7 H 2.511647 0.000000 8 H 4.303796 4.946852 0.000000 9 S 3.832690 3.729700 2.865355 0.000000 10 O 4.208056 4.773663 3.165316 1.424078 0.000000 11 O 3.265104 2.482632 3.789793 1.439819 2.589949 12 C 3.470674 2.202115 3.491650 3.147638 4.427308 13 C 3.978032 3.490084 2.195216 2.798435 3.916161 14 C 4.526922 2.673346 4.666655 4.240983 5.605987 15 H 5.508289 3.751776 4.955162 4.821184 6.200150 16 H 4.697591 2.484791 5.610763 4.883895 6.234532 17 C 5.307854 4.662602 2.661657 3.673397 4.746182 18 H 5.997919 4.947717 3.741207 4.420298 5.612517 19 H 5.938677 5.607289 2.472336 4.057253 4.891502 11 12 13 14 15 11 O 0.000000 12 C 2.545672 0.000000 13 C 2.936565 1.488401 0.000000 14 C 3.471958 1.341228 2.494823 0.000000 15 H 4.258768 2.138954 2.785807 1.080422 0.000000 16 H 3.854622 2.134827 3.492858 1.080822 1.802343 17 C 4.001066 2.492830 1.342133 2.970169 2.741255 18 H 4.531443 2.780251 2.138341 2.738389 2.137193 19 H 4.693233 3.491342 2.136325 4.048714 3.765531 16 17 18 19 16 H 0.000000 17 C 4.050736 0.000000 18 H 3.766549 1.079753 0.000000 19 H 5.129466 1.079472 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300115 0.9229465 0.8497425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1792215346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000126 -0.000026 0.000075 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313902501966E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 -0.000109387 0.000233133 0.000522609 2 6 0.003307677 0.000213080 0.004651342 3 6 0.005055296 -0.001919419 0.005063755 4 6 0.000428174 -0.000444080 0.000412948 5 1 -0.000150607 -0.000038438 -0.000145114 6 1 -0.000170067 0.000051306 -0.000102472 7 1 0.000628932 -0.000219457 0.000588092 8 1 0.000325403 0.000034529 0.000394195 9 16 -0.005141202 -0.000616930 -0.005312503 10 8 -0.000977179 0.001395154 -0.000078223 11 8 -0.004570283 0.001867280 -0.006779294 12 6 0.001092124 -0.000605892 0.001462162 13 6 0.000759993 -0.000478478 0.001146616 14 6 -0.000019481 0.000623460 -0.000682129 15 1 -0.000182876 0.000099818 -0.000291608 16 1 0.000077078 0.000058307 0.000012023 17 6 -0.000229965 -0.000233267 -0.000627765 18 1 -0.000131447 -0.000000735 -0.000205865 19 1 0.000007816 -0.000019369 -0.000028770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779294 RMS 0.001987602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010093922 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21265 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521327 -0.358521 1.754732 2 6 0 -0.098856 0.827846 1.231243 3 6 0 0.820262 -1.589793 0.163534 4 6 0 -0.057022 -1.606758 1.203652 5 1 0 -1.294500 -0.394397 2.524827 6 1 0 -0.512326 -2.529436 1.554688 7 1 0 1.039955 -2.486547 -0.417058 8 1 0 -0.521021 1.774625 1.573547 9 16 0 -1.374391 0.367772 -0.803234 10 8 0 -2.716890 0.503864 -0.351527 11 8 0 -0.664108 -0.804488 -1.230198 12 6 0 1.623513 -0.382934 -0.143005 13 6 0 1.112674 0.909477 0.390221 14 6 0 2.782101 -0.503342 -0.808389 15 1 0 3.441753 0.325631 -1.019928 16 1 0 3.151871 -1.445070 -1.188622 17 6 0 1.725479 2.086059 0.185455 18 1 0 2.630787 2.196241 -0.392722 19 1 0 1.369681 3.020947 0.591314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363814 0.000000 3 C 2.418223 2.798170 0.000000 4 C 1.441306 2.435119 1.360794 0.000000 5 H 1.091847 2.144015 3.387756 2.178686 0.000000 6 H 2.180131 3.398075 2.143368 1.087135 2.472116 7 H 3.418006 3.872852 1.090651 2.145714 4.299006 8 H 2.140827 1.091690 3.886706 3.433055 2.491558 9 S 2.792563 2.444944 3.095675 3.108347 3.415153 10 O 3.162361 3.076398 4.142478 3.734729 3.332188 11 O 3.021437 3.007111 2.182326 2.633594 3.829593 12 C 2.863973 2.514180 1.481785 2.476980 3.953765 13 C 2.477836 1.477087 2.526508 2.891591 3.471472 14 C 4.183683 3.772542 2.444140 3.650542 5.266960 15 H 4.885981 4.225625 3.455669 4.573824 5.959515 16 H 4.830767 4.646409 2.699199 4.005760 5.887600 17 C 3.672430 2.450504 3.785735 4.225037 4.554733 18 H 4.590664 3.458427 4.233377 4.922960 5.534562 19 H 4.043546 2.715843 4.663023 4.881198 4.743512 6 7 8 9 10 6 H 0.000000 7 H 2.509820 0.000000 8 H 4.304111 4.955476 0.000000 9 S 3.833636 3.758368 2.890771 0.000000 10 O 4.206503 4.802159 3.184742 1.422977 0.000000 11 O 3.279340 2.528705 3.812255 1.435617 2.588003 12 C 3.471519 2.200189 3.492941 3.160204 4.434973 13 C 3.977780 3.491413 2.194926 2.811276 3.921769 14 C 4.532376 2.668579 4.666194 4.246798 5.609107 15 H 5.514961 3.747056 4.952704 4.821201 6.197371 16 H 4.704034 2.477938 5.611252 4.891009 6.240307 17 C 5.308989 4.662799 2.659051 3.679566 4.746191 18 H 6.000299 4.945689 3.738699 4.421908 5.609232 19 H 5.939427 5.608745 2.468371 4.063746 4.891290 11 12 13 14 15 11 O 0.000000 12 C 2.567666 0.000000 13 C 2.953031 1.488494 0.000000 14 C 3.484964 1.341477 2.493935 0.000000 15 H 4.263740 2.139405 2.784602 1.080317 0.000000 16 H 3.869596 2.134790 3.492129 1.080814 1.802185 17 C 4.008674 2.492832 1.342313 2.968026 2.738185 18 H 4.534543 2.780127 2.138558 2.735585 2.133129 19 H 4.699805 3.491427 2.136538 4.046568 3.762222 16 17 18 19 16 H 0.000000 17 C 4.048649 0.000000 18 H 3.763527 1.079820 0.000000 19 H 5.127347 1.079504 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221137 0.9174106 0.8470457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7302784167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193515770530E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 -0.000103713 0.000139633 0.000557611 2 6 0.003292961 0.000082480 0.004568045 3 6 0.004849843 -0.001743646 0.004991034 4 6 0.000408114 -0.000402784 0.000495809 5 1 -0.000139099 -0.000033521 -0.000123699 6 1 -0.000142539 0.000037996 -0.000082895 7 1 0.000645681 -0.000206766 0.000631316 8 1 0.000352925 0.000022418 0.000424590 9 16 -0.005375898 -0.000595042 -0.005517739 10 8 -0.001074122 0.001532574 -0.000026208 11 8 -0.004423137 0.001723099 -0.006890294 12 6 0.001291992 -0.000611042 0.001666607 13 6 0.000936710 -0.000519527 0.001376756 14 6 -0.000011145 0.000677995 -0.000770112 15 1 -0.000196751 0.000105585 -0.000305774 16 1 0.000076492 0.000068105 -0.000009271 17 6 -0.000245431 -0.000255815 -0.000714433 18 1 -0.000144548 -0.000003500 -0.000223796 19 1 0.000001665 -0.000018244 -0.000047545 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890294 RMS 0.002001424 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= -0.0004014470 Current lowest Hessian eigenvalue = 0.0000625448 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007784316 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51585 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521697 -0.357641 1.756677 2 6 0 -0.087854 0.827711 1.246664 3 6 0 0.836258 -1.595440 0.180518 4 6 0 -0.055393 -1.608313 1.205093 5 1 0 -1.300561 -0.395825 2.520806 6 1 0 -0.518200 -2.529007 1.552140 7 1 0 1.065424 -2.494861 -0.392297 8 1 0 -0.506958 1.775271 1.590454 9 16 0 -1.381213 0.366904 -0.810368 10 8 0 -2.719728 0.507888 -0.351530 11 8 0 -0.675256 -0.800035 -1.247575 12 6 0 1.627931 -0.384924 -0.137055 13 6 0 1.116083 0.907580 0.395141 14 6 0 2.782169 -0.501057 -0.811167 15 1 0 3.434666 0.330893 -1.032590 16 1 0 3.154819 -1.442363 -1.189592 17 6 0 1.724637 2.085246 0.182938 18 1 0 2.625418 2.196158 -0.402234 19 1 0 1.369531 3.020353 0.588960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361393 0.000000 3 C 2.420840 2.803982 0.000000 4 C 1.444253 2.436595 1.358294 0.000000 5 H 1.091779 2.142694 3.388513 2.179833 0.000000 6 H 2.180981 3.397951 2.141833 1.087340 2.469994 7 H 3.421221 3.880172 1.090685 2.143328 4.300002 8 H 2.139430 1.091654 3.892794 3.435267 2.491790 9 S 2.802401 2.473156 3.122471 3.117910 3.418330 10 O 3.166230 3.095686 4.165585 3.741665 3.328821 11 O 3.040530 3.035758 2.226385 2.655772 3.841235 12 C 2.864937 2.515766 1.480861 2.476212 3.954796 13 C 2.477274 1.476799 2.527741 2.891037 3.472389 14 C 4.186875 3.773238 2.442885 3.652818 5.270845 15 H 4.889468 4.224923 3.454579 4.576927 5.964656 16 H 4.834656 4.647958 2.697473 4.008431 5.891749 17 C 3.672924 2.449088 3.786381 4.225600 4.557759 18 H 4.592072 3.457363 4.232838 4.923846 5.538579 19 H 4.043655 2.713710 4.664413 4.882067 4.746755 6 7 8 9 10 6 H 0.000000 7 H 2.507960 0.000000 8 H 4.304463 4.963640 0.000000 9 S 3.835692 3.788207 2.917492 0.000000 10 O 4.206354 4.831722 3.205294 1.421981 0.000000 11 O 3.294300 2.575637 3.836004 1.432226 2.587165 12 C 3.472225 2.198499 3.494063 3.173884 4.443562 13 C 3.977393 3.492740 2.194520 2.825255 3.928195 14 C 4.537646 2.664192 4.665598 4.252893 5.612495 15 H 5.521323 3.742749 4.950049 4.821138 6.194492 16 H 4.710516 2.471640 5.611634 4.898249 6.246289 17 C 5.310025 4.662922 2.656539 3.685873 4.746166 18 H 6.002424 4.943617 3.736272 4.423328 5.605659 19 H 5.940255 5.610074 2.464635 4.070073 4.890709 11 12 13 14 15 11 O 0.000000 12 C 2.590413 0.000000 13 C 2.970414 1.488552 0.000000 14 C 3.497660 1.341708 2.493047 0.000000 15 H 4.268100 2.139782 2.783310 1.080241 0.000000 16 H 3.883996 2.134807 3.491426 1.080801 1.802054 17 C 4.016304 2.492687 1.342485 2.965735 2.734861 18 H 4.537204 2.779799 2.138770 2.732538 2.128719 19 H 4.706312 3.491386 2.136729 4.044284 3.758644 16 17 18 19 16 H 0.000000 17 C 4.046391 0.000000 18 H 3.760190 1.079877 0.000000 19 H 5.125069 1.079527 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141563 0.9117131 0.8442712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2735847015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748340850009E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000085660 0.000055019 0.000568616 2 6 0.003157822 -0.000036485 0.004328027 3 6 0.004512826 -0.001532854 0.004762194 4 6 0.000395547 -0.000359962 0.000556547 5 1 -0.000123990 -0.000028693 -0.000103752 6 1 -0.000113495 0.000026472 -0.000063846 7 1 0.000630287 -0.000183372 0.000642277 8 1 0.000360649 0.000009145 0.000430986 9 16 -0.005402715 -0.000579716 -0.005514609 10 8 -0.001104672 0.001603799 0.000014306 11 8 -0.004165209 0.001569979 -0.006741024 12 6 0.001430310 -0.000592370 0.001790446 13 6 0.001069115 -0.000531791 0.001537026 14 6 -0.000015085 0.000693603 -0.000816676 15 1 -0.000201366 0.000104490 -0.000303361 16 1 0.000069473 0.000073905 -0.000031312 17 6 -0.000257091 -0.000268088 -0.000761888 18 1 -0.000150393 -0.000006955 -0.000228788 19 1 -0.000006351 -0.000016126 -0.000065168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741024 RMS 0.001949845 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006323669 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 1.81908 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522007 -0.357142 1.758728 2 6 0 -0.076966 0.827269 1.261671 3 6 0 0.851668 -1.600521 0.197159 4 6 0 -0.053812 -1.609740 1.206902 5 1 0 -1.306108 -0.397119 2.517293 6 1 0 -0.523024 -2.528816 1.550172 7 1 0 1.091189 -2.502966 -0.366697 8 1 0 -0.492275 1.775515 1.608052 9 16 0 -1.388279 0.366048 -0.817689 10 8 0 -2.722700 0.512201 -0.351441 11 8 0 -0.686087 -0.795852 -1.265092 12 6 0 1.632918 -0.386918 -0.130516 13 6 0 1.120000 0.905581 0.400732 14 6 0 2.782214 -0.498687 -0.814169 15 1 0 3.427294 0.336277 -1.045501 16 1 0 3.157517 -1.439371 -1.191462 17 6 0 1.723728 2.084387 0.180211 18 1 0 2.619753 2.195964 -0.412182 19 1 0 1.369027 3.019836 0.585841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359396 0.000000 3 C 2.423112 2.808863 0.000000 4 C 1.446623 2.437734 1.356304 0.000000 5 H 1.091711 2.141611 3.389277 2.180784 0.000000 6 H 2.181665 3.397868 2.140597 1.087518 2.468335 7 H 3.424090 3.886725 1.090738 2.141283 4.301048 8 H 2.138180 1.091619 3.898002 3.437022 2.491862 9 S 2.812714 2.501201 3.148758 3.127861 3.422175 10 O 3.170429 3.114692 4.188157 3.748870 3.326143 11 O 3.059882 3.064324 2.269441 2.678235 3.853550 12 C 2.865978 2.517169 1.480053 2.475690 3.955865 13 C 2.476855 1.476509 2.528634 2.890430 3.473162 14 C 4.190192 3.773882 2.442095 3.655436 5.274782 15 H 4.893006 4.224211 3.453873 4.580219 5.969628 16 H 4.838774 4.649451 2.696511 4.011709 5.896193 17 C 3.673704 2.447938 3.786730 4.226147 4.560671 18 H 4.593676 3.456502 4.232106 4.924710 5.542408 19 H 4.044212 2.712009 4.665451 4.882946 4.749993 6 7 8 9 10 6 H 0.000000 7 H 2.506140 0.000000 8 H 4.304830 4.971156 0.000000 9 S 3.838708 3.818691 2.945105 0.000000 10 O 4.207433 4.861812 3.226511 1.421065 0.000000 11 O 3.309905 2.622987 3.860628 1.429425 2.587190 12 C 3.472828 2.197023 3.495022 3.188542 4.452935 13 C 3.976911 3.493990 2.194046 2.840266 3.935335 14 C 4.542701 2.660250 4.664914 4.259202 5.616057 15 H 5.527323 3.738912 4.947299 4.821051 6.191534 16 H 4.716972 2.466005 5.611929 4.905457 6.252297 17 C 5.310964 4.662941 2.654204 3.692300 4.746066 18 H 6.004284 4.941510 3.734011 4.424630 5.601835 19 H 5.941156 5.611226 2.461238 4.076177 4.889679 11 12 13 14 15 11 O 0.000000 12 C 2.613862 0.000000 13 C 2.988611 1.488577 0.000000 14 C 3.510093 1.341922 2.492169 0.000000 15 H 4.271983 2.140092 2.781960 1.080188 0.000000 16 H 3.897798 2.134868 3.490753 1.080782 1.801946 17 C 4.023914 2.492418 1.342647 2.963352 2.731373 18 H 4.539493 2.779291 2.138966 2.729309 2.124065 19 H 4.712634 3.491243 2.136903 4.041921 3.754894 16 17 18 19 16 H 0.000000 17 C 4.044022 0.000000 18 H 3.756611 1.079926 0.000000 19 H 5.122697 1.079543 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5061930 0.9059008 0.8414359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8129452423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391309221698E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-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 -0.000055723 -0.000011924 0.000562248 2 6 0.002957078 -0.000132035 0.004011323 3 6 0.004134160 -0.001327022 0.004460419 4 6 0.000398535 -0.000322188 0.000597519 5 1 -0.000108279 -0.000024605 -0.000087215 6 1 -0.000086614 0.000017304 -0.000047141 7 1 0.000595048 -0.000155943 0.000629584 8 1 0.000353392 -0.000003121 0.000419890 9 16 -0.005291110 -0.000563395 -0.005375195 10 8 -0.001088304 0.001621482 0.000041984 11 8 -0.003873487 0.001427910 -0.006444901 12 6 0.001510359 -0.000559255 0.001844268 13 6 0.001154615 -0.000521195 0.001627894 14 6 -0.000028024 0.000676002 -0.000825608 15 1 -0.000198956 0.000098388 -0.000289758 16 1 0.000058525 0.000075586 -0.000050439 17 6 -0.000265788 -0.000271778 -0.000772014 18 1 -0.000150419 -0.000010320 -0.000223557 19 1 -0.000015006 -0.000013890 -0.000079299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444901 RMS 0.001861900 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005508181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 2.12231 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522208 -0.356951 1.760864 2 6 0 -0.066232 0.826549 1.276258 3 6 0 0.866583 -1.605123 0.213511 4 6 0 -0.052173 -1.611078 1.209041 5 1 0 -1.311203 -0.398320 2.514164 6 1 0 -0.526907 -2.528834 1.548726 7 1 0 1.116921 -2.510732 -0.340609 8 1 0 -0.477263 1.775380 1.626014 9 16 0 -1.395555 0.365194 -0.825173 10 8 0 -2.725759 0.516760 -0.351282 11 8 0 -0.696705 -0.791852 -1.282715 12 6 0 1.638400 -0.388900 -0.123475 13 6 0 1.124368 0.903514 0.406896 14 6 0 2.782216 -0.496297 -0.817329 15 1 0 3.419736 0.341649 -1.058465 16 1 0 3.159859 -1.436198 -1.194174 17 6 0 1.722744 2.083494 0.177345 18 1 0 2.613881 2.195658 -0.422346 19 1 0 1.368123 3.019396 0.582020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357730 0.000000 3 C 2.425072 2.812935 0.000000 4 C 1.448543 2.438595 1.354706 0.000000 5 H 1.091644 2.140717 3.390004 2.181579 0.000000 6 H 2.182223 3.397802 2.139593 1.087673 2.467038 7 H 3.426617 3.892500 1.090801 2.139526 4.302069 8 H 2.137063 1.091584 3.902420 3.438410 2.491834 9 S 2.823441 2.529024 3.174631 3.138209 3.426550 10 O 3.174929 3.133360 4.210262 3.756377 3.324022 11 O 3.079441 3.092743 2.311703 2.701000 3.866363 12 C 2.867050 2.518400 1.479344 2.475350 3.956941 13 C 2.476532 1.476226 2.529251 2.889786 3.473810 14 C 4.193532 3.774478 2.441674 3.658234 5.278686 15 H 4.896486 4.223509 3.453466 4.583544 5.974363 16 H 4.842998 4.650884 2.696150 4.015367 5.900793 17 C 3.674658 2.447030 3.786847 4.226653 4.563437 18 H 4.595353 3.455824 4.231229 4.925496 5.545998 19 H 4.045089 2.710704 4.666210 4.883819 4.753183 6 7 8 9 10 6 H 0.000000 7 H 2.504413 0.000000 8 H 4.305193 4.977930 0.000000 9 S 3.842570 3.849453 2.973248 0.000000 10 O 4.209587 4.892036 3.248009 1.420208 0.000000 11 O 3.326108 2.670459 3.885812 1.427057 2.587874 12 C 3.473345 2.195737 3.495833 3.204047 4.462958 13 C 3.976367 3.495125 2.193541 2.856185 3.943082 14 C 4.547496 2.656768 4.664188 4.265676 5.619722 15 H 5.532911 3.735553 4.944554 4.820996 6.188528 16 H 4.723303 2.461055 5.612161 4.912532 6.258196 17 C 5.311797 4.662855 2.652095 3.698836 4.745871 18 H 6.005872 4.939401 3.731968 4.425884 5.597813 19 H 5.942097 5.612189 2.458242 4.082021 4.888161 11 12 13 14 15 11 O 0.000000 12 C 2.637976 0.000000 13 C 3.007549 1.488575 0.000000 14 C 3.522332 1.342119 2.491316 0.000000 15 H 4.275534 2.140343 2.780591 1.080154 0.000000 16 H 3.911023 2.134963 3.490115 1.080759 1.801859 17 C 4.031516 2.492055 1.342796 2.960943 2.727825 18 H 4.541523 2.778637 2.139142 2.725981 2.119291 19 H 4.718725 3.491025 2.137064 4.039547 3.751084 16 17 18 19 16 H 0.000000 17 C 4.041608 0.000000 18 H 3.752891 1.079970 0.000000 19 H 5.120303 1.079551 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982559 0.9000092 0.8385476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3507586222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 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) = -0.146776392711E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015736 -0.000060797 0.000544671 2 6 0.002725176 -0.000201438 0.003664110 3 6 0.003759061 -0.001142581 0.004131518 4 6 0.000417561 -0.000290692 0.000623872 5 1 -0.000093017 -0.000021312 -0.000074029 6 1 -0.000062779 0.000010324 -0.000032826 7 1 0.000549572 -0.000128730 0.000601379 8 1 0.000335912 -0.000013287 0.000397335 9 16 -0.005091459 -0.000538110 -0.005150701 10 8 -0.001042750 0.001597502 0.000058761 11 8 -0.003587741 0.001300290 -0.006076980 12 6 0.001540450 -0.000518304 0.001841264 13 6 0.001196610 -0.000494169 0.001657077 14 6 -0.000045000 0.000632576 -0.000802597 15 1 -0.000191659 0.000088938 -0.000269532 16 1 0.000046031 0.000073606 -0.000064385 17 6 -0.000270935 -0.000268691 -0.000749373 18 1 -0.000146108 -0.000013007 -0.000210973 19 1 -0.000023190 -0.000012119 -0.000088592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076980 RMS 0.001755223 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005159132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 2.42556 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522248 -0.357006 1.763072 2 6 0 -0.055682 0.825593 1.290421 3 6 0 0.881096 -1.609326 0.229622 4 6 0 -0.050375 -1.612359 1.211493 5 1 0 -1.315877 -0.399461 2.511332 6 1 0 -0.529914 -2.529030 1.547773 7 1 0 1.142406 -2.518095 -0.314295 8 1 0 -0.462165 1.774899 1.644071 9 16 0 -1.403009 0.364344 -0.832798 10 8 0 -2.728874 0.521521 -0.351072 11 8 0 -0.707217 -0.787976 -1.300438 12 6 0 1.644298 -0.390856 -0.116018 13 6 0 1.129118 0.901412 0.413523 14 6 0 2.782162 -0.493955 -0.820578 15 1 0 3.412076 0.346890 -1.071331 16 1 0 3.161792 -1.432957 -1.197593 17 6 0 1.721688 2.082578 0.174420 18 1 0 2.607886 2.195256 -0.432521 19 1 0 1.366801 3.019018 0.577621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356327 0.000000 3 C 2.426757 2.816323 0.000000 4 C 1.450108 2.439234 1.353410 0.000000 5 H 1.091578 2.139970 3.390673 2.182246 0.000000 6 H 2.182682 3.397738 2.138768 1.087809 2.466019 7 H 3.428824 3.897534 1.090867 2.138016 4.303015 8 H 2.136069 1.091549 3.906148 3.439507 2.491748 9 S 2.834542 2.556580 3.200195 3.148984 3.431355 10 O 3.179719 3.151653 4.231973 3.764228 3.322368 11 O 3.099200 3.121001 2.353389 2.724123 3.879562 12 C 2.868109 2.519474 1.478721 2.475131 3.957989 13 C 2.476269 1.475957 2.529652 2.889118 3.474345 14 C 4.196799 3.775033 2.441521 3.661066 5.282468 15 H 4.899818 4.222839 3.453277 4.586775 5.978800 16 H 4.847201 4.652246 2.696224 4.019191 5.905401 17 C 3.675682 2.446326 3.786792 4.227089 4.566013 18 H 4.597000 3.455300 4.230257 4.926161 5.549301 19 H 4.046152 2.709734 4.666753 4.884653 4.756259 6 7 8 9 10 6 H 0.000000 7 H 2.502813 0.000000 8 H 4.305540 4.983939 0.000000 9 S 3.847212 3.880263 3.001622 0.000000 10 O 4.212708 4.922136 3.269484 1.419395 0.000000 11 O 3.342906 2.717884 3.911331 1.425010 2.589049 12 C 3.473786 2.194620 3.496512 3.220277 4.473513 13 C 3.975783 3.496130 2.193036 2.872878 3.951332 14 C 4.551974 2.653727 4.663458 4.272292 5.623446 15 H 5.538042 3.732646 4.941898 4.821021 6.185510 16 H 4.729387 2.456758 5.612348 4.919428 6.263907 17 C 5.312508 4.662682 2.650236 3.705475 4.745582 18 H 6.007182 4.937336 3.730167 4.427159 5.593660 19 H 5.943027 5.612975 2.455659 4.087594 4.886156 11 12 13 14 15 11 O 0.000000 12 C 2.662739 0.000000 13 C 3.027180 1.488550 0.000000 14 C 3.534470 1.342299 2.490504 0.000000 15 H 4.278900 2.140544 2.779242 1.080134 0.000000 16 H 3.923749 2.135080 3.489519 1.080734 1.801788 17 C 4.039166 2.491629 1.342930 2.958571 2.724320 18 H 4.543441 2.777885 2.139293 2.722648 2.114534 19 H 4.724602 3.490757 2.137212 4.037225 3.747327 16 17 18 19 16 H 0.000000 17 C 4.039221 0.000000 18 H 3.749143 1.080009 0.000000 19 H 5.117955 1.079554 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903620 0.8940633 0.8356074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8883101596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247351948923E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-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 0.000031640 -0.000094501 0.000521344 2 6 0.002482975 -0.000246882 0.003311868 3 6 0.003407206 -0.000983573 0.003799743 4 6 0.000449667 -0.000264804 0.000640976 5 1 -0.000078453 -0.000018755 -0.000063377 6 1 -0.000041788 0.000005090 -0.000020299 7 1 0.000500352 -0.000103928 0.000564149 8 1 0.000312111 -0.000021015 0.000367969 9 16 -0.004839212 -0.000500188 -0.004877226 10 8 -0.000981313 0.001542312 0.000067441 11 8 -0.003326671 0.001185741 -0.005683723 12 6 0.001530399 -0.000473915 0.001794365 13 6 0.001201524 -0.000456725 0.001635507 14 6 -0.000061061 0.000571205 -0.000754146 15 1 -0.000181214 0.000077510 -0.000246005 16 1 0.000033882 0.000068756 -0.000072292 17 6 -0.000271253 -0.000260543 -0.000700058 18 1 -0.000138719 -0.000014720 -0.000193573 19 1 -0.000030072 -0.000011065 -0.000092663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683723 RMS 0.001640493 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005109909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 2.72881 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522076 -0.357261 1.765348 2 6 0 -0.045343 0.824440 1.304148 3 6 0 0.895290 -1.613202 0.245526 4 6 0 -0.048324 -1.613605 1.214258 5 1 0 -1.320130 -0.400567 2.508744 6 1 0 -0.532064 -2.529385 1.547323 7 1 0 1.167518 -2.525030 -0.287944 8 1 0 -0.447175 1.774112 1.662000 9 16 0 -1.410621 0.363516 -0.840548 10 8 0 -2.732025 0.526440 -0.350824 11 8 0 -0.717734 -0.784183 -1.318283 12 6 0 1.650542 -0.392776 -0.108233 13 6 0 1.134180 0.899304 0.420504 14 6 0 2.782056 -0.491719 -0.823838 15 1 0 3.404388 0.351898 -1.083992 16 1 0 3.163310 -1.429759 -1.201535 17 6 0 1.720569 2.081648 0.171519 18 1 0 2.601846 2.194784 -0.442523 19 1 0 1.365072 3.018678 0.572805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.428204 2.819143 0.000000 4 C 1.451394 2.439703 1.352349 0.000000 5 H 1.091514 2.139340 3.391271 2.182807 0.000000 6 H 2.183061 3.397671 2.138084 1.087929 2.465206 7 H 3.430737 3.901888 1.090930 2.136721 4.303858 8 H 2.135191 1.091515 3.909284 3.440375 2.491637 9 S 2.846002 2.583825 3.225553 3.160236 3.436535 10 O 3.184806 3.169542 4.253364 3.772470 3.321132 11 O 3.119187 3.149114 2.394706 2.747693 3.893094 12 C 2.869119 2.520409 1.478172 2.474985 3.958980 13 C 2.476034 1.475705 2.529895 2.888438 3.474773 14 C 4.199911 3.775551 2.441547 3.663811 5.286051 15 H 4.902935 4.222221 3.453232 4.589812 5.982894 16 H 4.851260 4.653527 2.696582 4.022990 5.909876 17 C 3.676687 2.445785 3.786618 4.227432 4.568354 18 H 4.598535 3.454897 4.229244 4.926678 5.552272 19 H 4.047277 2.709025 4.667132 4.885407 4.759139 6 7 8 9 10 6 H 0.000000 7 H 2.501360 0.000000 8 H 4.305861 4.989202 0.000000 9 S 3.852618 3.910993 3.029976 0.000000 10 O 4.216735 4.951955 3.290697 1.418620 0.000000 11 O 3.360342 2.765198 3.937025 1.423213 2.590574 12 C 3.474152 2.193653 3.497077 3.237125 4.484496 13 C 3.975172 3.497009 2.192552 2.890213 3.959989 14 C 4.556081 2.651088 4.662758 4.279047 5.627209 15 H 5.542676 3.730147 4.939403 4.821173 6.182521 16 H 4.735101 2.453050 5.612506 4.926154 6.269402 17 C 5.313079 4.662451 2.648627 3.712224 4.745219 18 H 6.008215 4.935366 3.728607 4.428528 5.589451 19 H 5.943889 5.613610 2.453473 4.092912 4.883702 11 12 13 14 15 11 O 0.000000 12 C 2.688151 0.000000 13 C 3.047474 1.488511 0.000000 14 C 3.546624 1.342461 2.489745 0.000000 15 H 4.282227 2.140705 2.777950 1.080124 0.000000 16 H 3.936103 2.135207 3.488971 1.080708 1.801732 17 C 4.046952 2.491172 1.343050 2.956300 2.720954 18 H 4.545417 2.777084 2.139423 2.719407 2.109925 19 H 4.730333 3.490462 2.137348 4.035015 3.743728 16 17 18 19 16 H 0.000000 17 C 4.036925 0.000000 18 H 3.745485 1.080045 0.000000 19 H 5.115715 1.079553 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825195 0.8880784 0.8326108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4260781426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 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) = -0.340621313291E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 0.000083432 -0.000116704 0.000496751 2 6 0.002242623 -0.000272624 0.002968214 3 6 0.003085079 -0.000848486 0.003477347 4 6 0.000490663 -0.000243543 0.000653313 5 1 -0.000064603 -0.000016803 -0.000054341 6 1 -0.000023181 0.000001120 -0.000008894 7 1 0.000451287 -0.000082336 0.000522483 8 1 0.000284844 -0.000026373 0.000335041 9 16 -0.004559045 -0.000449948 -0.004579911 10 8 -0.000912987 0.001464843 0.000070699 11 8 -0.003097075 0.001082221 -0.005292096 12 6 0.001489699 -0.000428961 0.001715185 13 6 0.001176794 -0.000413925 0.001574811 14 6 -0.000072290 0.000499394 -0.000686827 15 1 -0.000168873 0.000065199 -0.000221330 16 1 0.000023357 0.000061936 -0.000074410 17 6 -0.000265386 -0.000248866 -0.000630774 18 1 -0.000129188 -0.000015430 -0.000173376 19 1 -0.000035150 -0.000010715 -0.000091885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292096 RMS 0.001524227 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005228156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.03206 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521639 -0.357680 1.767703 2 6 0 -0.035242 0.823127 1.317420 3 6 0 0.909234 -1.616807 0.261247 4 6 0 -0.045931 -1.614838 1.217353 5 1 0 -1.323936 -0.401661 2.506384 6 1 0 -0.533341 -2.529882 1.547417 7 1 0 1.192187 -2.531536 -0.261690 8 1 0 -0.432460 1.773055 1.679611 9 16 0 -1.418373 0.362729 -0.848411 10 8 0 -2.735201 0.531473 -0.350547 11 8 0 -0.728364 -0.780450 -1.336285 12 6 0 1.657064 -0.394652 -0.100206 13 6 0 1.139486 0.897211 0.427732 14 6 0 2.781916 -0.489643 -0.827032 15 1 0 3.396742 0.356592 -1.096360 16 1 0 3.164453 -1.426705 -1.205785 17 6 0 1.719407 2.080711 0.168728 18 1 0 2.595840 2.194274 -0.452187 19 1 0 1.362976 3.018346 0.567756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.429446 2.821491 0.000000 4 C 1.452456 2.440041 1.351474 0.000000 5 H 1.091451 2.138802 3.391794 2.183277 0.000000 6 H 2.183374 3.397598 2.137514 1.088034 2.464545 7 H 3.432388 3.905629 1.090988 2.135612 4.304588 8 H 2.134420 1.091480 3.911913 3.441062 2.491521 9 S 2.857827 2.610717 3.250793 3.172026 3.442072 10 O 3.190209 3.186998 4.274494 3.781154 3.320311 11 O 3.139460 3.177110 2.435842 2.771820 3.906955 12 C 2.870051 2.521219 1.477687 2.474875 3.959889 13 C 2.475805 1.475472 2.530024 2.887751 3.475099 14 C 4.202801 3.776032 2.441677 3.666372 5.289369 15 H 4.905787 4.221671 3.453273 4.592581 5.986611 16 H 4.855072 4.654714 2.697098 4.026606 5.914098 17 C 3.677602 2.445364 3.786367 4.227661 4.570421 18 H 4.599897 3.454583 4.228234 4.927032 5.554878 19 H 4.048358 2.708505 4.667384 4.886040 4.761746 6 7 8 9 10 6 H 0.000000 7 H 2.500064 0.000000 8 H 4.306149 4.993760 0.000000 9 S 3.858817 3.941577 3.058095 0.000000 10 O 4.221652 4.981394 3.311448 1.417878 0.000000 11 O 3.378504 2.812396 3.962774 1.421615 2.592337 12 C 3.474441 2.192821 3.497544 3.254496 4.495816 13 C 3.974546 3.497769 2.192103 2.908067 3.968964 14 C 4.559771 2.648807 4.662110 4.285956 5.631011 15 H 5.546787 3.728005 4.937122 4.821499 6.179607 16 H 4.740338 2.449858 5.612643 4.932756 6.274696 17 C 5.313495 4.662193 2.647253 3.719099 4.744820 18 H 6.008980 4.933539 3.727276 4.430062 5.585269 19 H 5.944627 5.614120 2.451644 4.098016 4.880868 11 12 13 14 15 11 O 0.000000 12 C 2.714221 0.000000 13 C 3.068414 1.488461 0.000000 14 C 3.558928 1.342606 2.489051 0.000000 15 H 4.285665 2.140834 2.776749 1.080122 0.000000 16 H 3.948253 2.135337 3.488475 1.080683 1.801688 17 C 4.054983 2.490710 1.343154 2.954180 2.717809 18 H 4.547629 2.776279 2.139532 2.716347 2.105583 19 H 4.736024 3.490160 2.137468 4.032966 3.740378 16 17 18 19 16 H 0.000000 17 C 4.034776 0.000000 18 H 3.742021 1.080077 0.000000 19 H 5.113634 1.079549 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747323 0.8820619 0.8295493 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 342.9639991675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 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) = -0.426658589168E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-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 0.000136768 -0.000130868 0.000474195 2 6 0.002010919 -0.000283197 0.002640213 3 6 0.002792893 -0.000733848 0.003170058 4 6 0.000536286 -0.000226070 0.000664117 5 1 -0.000051483 -0.000015348 -0.000046184 6 1 -0.000006583 -0.000001989 0.000001867 7 1 0.000404473 -0.000064034 0.000479332 8 1 0.000256064 -0.000029605 0.000300699 9 16 -0.004268024 -0.000390182 -0.004275944 10 8 -0.000843396 0.001372589 0.000070723 11 8 -0.002899120 0.000988092 -0.004916402 12 6 0.001426721 -0.000385267 0.001613754 13 6 0.001129701 -0.000369684 0.001486013 14 6 -0.000076195 0.000423667 -0.000606829 15 1 -0.000155476 0.000052864 -0.000196753 16 1 0.000015143 0.000054002 -0.000071681 17 6 -0.000252317 -0.000234941 -0.000548169 18 1 -0.000118173 -0.000015283 -0.000151895 19 1 -0.000038200 -0.000010898 -0.000087113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916402 RMS 0.001410423 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005422866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.33532 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520886 -0.358238 1.770155 2 6 0 -0.025406 0.821688 1.330211 3 6 0 0.922980 -1.620184 0.276795 4 6 0 -0.043117 -1.616073 1.220808 5 1 0 -1.327254 -0.402760 2.504268 6 1 0 -0.533705 -2.530516 1.548127 7 1 0 1.216368 -2.537625 -0.235642 8 1 0 -0.418164 1.771769 1.696730 9 16 0 -1.426254 0.362005 -0.856382 10 8 0 -2.738397 0.536579 -0.350246 11 8 0 -0.739210 -0.776759 -1.354485 12 6 0 1.663800 -0.396478 -0.092016 13 6 0 1.144969 0.895152 0.435104 14 6 0 2.781770 -0.487767 -0.830083 15 1 0 3.389206 0.360909 -1.108359 16 1 0 3.165293 -1.423876 -1.210127 17 6 0 1.718236 2.079772 0.166130 18 1 0 2.589951 2.193752 -0.461363 19 1 0 1.360577 3.017993 0.562659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.430510 2.823448 0.000000 4 C 1.453338 2.440278 1.350748 0.000000 5 H 1.091391 2.138338 3.392242 2.183668 0.000000 6 H 2.183632 3.397517 2.137035 1.088127 2.463994 7 H 3.433802 3.908821 1.091039 2.134668 4.305202 8 H 2.133747 1.091444 3.914106 3.441603 2.491413 9 S 2.870041 2.637209 3.275982 3.184427 3.447990 10 O 3.195958 3.203989 4.295403 3.790336 3.319929 11 O 3.160094 3.205018 2.476956 2.796627 3.921179 12 C 2.870888 2.521919 1.477259 2.474770 3.960699 13 C 2.475566 1.475260 2.530071 2.887063 3.475328 14 C 4.205420 3.776477 2.441854 3.668680 5.292372 15 H 4.908344 4.221198 3.453355 4.595032 5.989930 16 H 4.858558 4.655796 2.697674 4.029923 5.917972 17 C 3.678378 2.445026 3.786074 4.227763 4.572184 18 H 4.601048 3.454330 4.227267 4.927222 5.557098 19 H 4.049308 2.708107 4.667537 4.886521 4.764015 6 7 8 9 10 6 H 0.000000 7 H 2.498927 0.000000 8 H 4.306401 4.997663 0.000000 9 S 3.865874 3.971980 3.085783 0.000000 10 O 4.227476 5.010392 3.331559 1.417170 0.000000 11 O 3.397506 2.859500 3.988480 1.420183 2.594244 12 C 3.474653 2.192108 3.497926 3.272306 4.507396 13 C 3.973911 3.498422 2.191699 2.926323 3.978176 14 C 4.563012 2.646840 4.661531 4.293049 5.634871 15 H 5.550359 3.726173 4.935090 4.822048 6.176821 16 H 4.745019 2.447114 5.612765 4.939313 6.279836 17 C 5.313747 4.661936 2.646094 3.726134 4.744436 18 H 6.009491 4.931898 3.726150 4.431844 5.581207 19 H 5.945200 5.614533 2.450125 4.102972 4.877746 11 12 13 14 15 11 O 0.000000 12 C 2.740966 0.000000 13 C 3.089991 1.488405 0.000000 14 C 3.571528 1.342733 2.488429 0.000000 15 H 4.289369 2.140938 2.775661 1.080124 0.000000 16 H 3.960397 2.135462 3.488035 1.080659 1.801653 17 C 4.063382 2.490264 1.343244 2.952253 2.714949 18 H 4.550265 2.775512 2.139623 2.713539 2.101600 19 H 4.741802 3.489865 2.137571 4.031114 3.737343 16 17 18 19 16 H 0.000000 17 C 4.032816 0.000000 18 H 3.738837 1.080104 0.000000 19 H 5.111749 1.079544 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670024 0.8760153 0.8264119 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 342.5016897165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 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) = -0.505725083536E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-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 0.000189106 -0.000139828 0.000455735 2 6 0.001791506 -0.000282592 0.002331480 3 6 0.002528269 -0.000635983 0.002880109 4 6 0.000582697 -0.000211739 0.000675276 5 1 -0.000039158 -0.000014307 -0.000038430 6 1 0.000008236 -0.000004530 0.000012229 7 1 0.000360884 -0.000048789 0.000436448 8 1 0.000227058 -0.000031010 0.000266337 9 16 -0.003977787 -0.000324834 -0.003976807 10 8 -0.000775788 0.001271724 0.000069151 11 8 -0.002729437 0.000902248 -0.004562966 12 6 0.001348471 -0.000343942 0.001498497 13 6 0.001066779 -0.000326792 0.001378861 14 6 -0.000071744 0.000349203 -0.000519617 15 1 -0.000141556 0.000041157 -0.000172985 16 1 0.000009459 0.000045699 -0.000065347 17 6 -0.000231642 -0.000219783 -0.000458320 18 1 -0.000106120 -0.000014520 -0.000130243 19 1 -0.000039232 -0.000011381 -0.000079408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562966 RMS 0.001301509 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005633443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.63857 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519773 -0.358919 1.772733 2 6 0 -0.015867 0.820149 1.342484 3 6 0 0.936559 -1.623366 0.292168 4 6 0 -0.039811 -1.617326 1.224663 5 1 0 -1.330033 -0.403882 2.502434 6 1 0 -0.533098 -2.531286 1.549539 7 1 0 1.240026 -2.543310 -0.209897 8 1 0 -0.404424 1.770291 1.713189 9 16 0 -1.434257 0.361366 -0.864457 10 8 0 -2.741614 0.541719 -0.349921 11 8 0 -0.750367 -0.773101 -1.372921 12 6 0 1.670695 -0.398249 -0.083742 13 6 0 1.150569 0.893140 0.442526 14 6 0 2.781660 -0.486119 -0.832918 15 1 0 3.381851 0.364812 -1.119913 16 1 0 3.165925 -1.421332 -1.214357 17 6 0 1.717099 2.078832 0.163799 18 1 0 2.584274 2.193240 -0.469915 19 1 0 1.357957 3.017595 0.557686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.431420 2.825074 0.000000 4 C 1.454074 2.440438 1.350142 0.000000 5 H 1.091332 2.137935 3.392618 2.183991 0.000000 6 H 2.183843 3.397427 2.136631 1.088209 2.463526 7 H 3.435007 3.911522 1.091081 2.133867 4.305705 8 H 2.133164 1.091407 3.915922 3.442027 2.491322 9 S 2.882683 2.663249 3.301168 3.197518 3.454334 10 O 3.202091 3.220474 4.316113 3.800069 3.320038 11 O 3.181173 3.232856 2.518173 2.822242 3.935825 12 C 2.871619 2.522520 1.476880 2.474652 3.961402 13 C 2.475308 1.475068 2.530062 2.886379 3.475468 14 C 4.207738 3.776886 2.442037 3.670691 5.295031 15 H 4.910586 4.220808 3.453444 4.597138 5.992840 16 H 4.861666 4.656766 2.698241 4.032862 5.921434 17 C 3.678980 2.444740 3.785762 4.227736 4.573630 18 H 4.601967 3.454114 4.226372 4.927254 5.558930 19 H 4.050069 2.707779 4.667611 4.886829 4.765904 6 7 8 9 10 6 H 0.000000 7 H 2.497945 0.000000 8 H 4.306611 5.000962 0.000000 9 S 3.873874 4.002171 3.112858 0.000000 10 O 4.234247 5.038895 3.350861 1.416495 0.000000 11 O 3.417484 2.906532 4.014050 1.418893 2.596217 12 C 3.474789 2.191501 3.498235 3.290480 4.519166 13 C 3.973274 3.498978 2.191343 2.944879 3.987550 14 C 4.565789 2.645152 4.661028 4.300370 5.638820 15 H 5.553394 3.724610 4.933327 4.822879 6.174221 16 H 4.749094 2.444762 5.612876 4.945919 6.284890 17 C 5.313836 4.661700 2.645121 3.733369 4.744128 18 H 6.009771 4.930468 3.725204 4.433961 5.577365 19 H 5.945581 5.614868 2.448865 4.107858 4.874443 11 12 13 14 15 11 O 0.000000 12 C 2.768401 0.000000 13 C 3.112196 1.488347 0.000000 14 C 3.584575 1.342844 2.487885 0.000000 15 H 4.293494 2.141020 2.774701 1.080129 0.000000 16 H 3.972744 2.135580 3.487650 1.080638 1.801626 17 C 4.072275 2.489852 1.343321 2.950544 2.712412 18 H 4.553508 2.774810 2.139700 2.711033 2.098041 19 H 4.747805 3.489588 2.137657 4.029481 3.734667 16 17 18 19 16 H 0.000000 17 C 4.031074 0.000000 18 H 3.735993 1.080127 0.000000 19 H 5.110084 1.079539 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593327 0.8699365 0.8231855 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 342.0386316138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 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) = -0.578193085926E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238364 -0.000145694 0.000442268 2 6 0.001586242 -0.000274036 0.002043907 3 6 0.002288139 -0.000551700 0.002607950 4 6 0.000626623 -0.000200011 0.000687449 5 1 -0.000027737 -0.000013617 -0.000030827 6 1 0.000021380 -0.000006686 0.000022236 7 1 0.000320870 -0.000036279 0.000394798 8 1 0.000198675 -0.000030888 0.000232881 9 16 -0.003696076 -0.000257988 -0.003689886 10 8 -0.000711833 0.001167211 0.000067108 11 8 -0.002582963 0.000823897 -0.004233256 12 6 0.001260553 -0.000305620 0.001376285 13 6 0.000993608 -0.000287030 0.001261526 14 6 -0.000059128 0.000279766 -0.000429856 15 1 -0.000127455 0.000030545 -0.000150402 16 1 0.000006178 0.000037600 -0.000056674 17 6 -0.000203649 -0.000204140 -0.000366441 18 1 -0.000093379 -0.000013386 -0.000109212 19 1 -0.000038413 -0.000011945 -0.000069855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233256 RMS 0.001198885 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005817605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.94182 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518259 -0.359712 1.775475 2 6 0 -0.006662 0.818534 1.354196 3 6 0 0.949987 -1.626374 0.307349 4 6 0 -0.035953 -1.618611 1.228963 5 1 0 -1.332217 -0.405043 2.500940 6 1 0 -0.531460 -2.532197 1.551751 7 1 0 1.263122 -2.548602 -0.184556 8 1 0 -0.391365 1.768659 1.728830 9 16 0 -1.442377 0.360830 -0.872639 10 8 0 -2.744851 0.546859 -0.349572 11 8 0 -0.761918 -0.769472 -1.391625 12 6 0 1.677696 -0.399961 -0.075453 13 6 0 1.156227 0.891185 0.449914 14 6 0 2.781633 -0.484714 -0.835468 15 1 0 3.374752 0.368280 -1.130941 16 1 0 3.166460 -1.419109 -1.218290 17 6 0 1.716048 2.077892 0.161806 18 1 0 2.578909 2.192749 -0.477720 19 1 0 1.355217 3.017130 0.552992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.432195 2.826419 0.000000 4 C 1.454689 2.440536 1.349634 0.000000 5 H 1.091276 2.137582 3.392927 2.184256 0.000000 6 H 2.184013 3.397328 2.136291 1.088283 2.463119 7 H 3.436026 3.913785 1.091113 2.133194 4.306103 8 H 2.132661 1.091369 3.917409 3.442352 2.491252 9 S 2.895804 2.688785 3.326373 3.211378 3.461175 10 O 3.208646 3.236405 4.336626 3.810402 3.320704 11 O 3.202779 3.260630 2.559573 2.848780 3.950964 12 C 2.872242 2.523032 1.476545 2.474510 3.961995 13 C 2.475027 1.474895 2.530012 2.885703 3.475525 14 C 4.209743 3.777258 2.442201 3.672382 5.297333 15 H 4.912510 4.220496 3.453521 4.598890 5.995343 16 H 4.864371 4.657621 2.698756 4.035381 5.924450 17 C 3.679398 2.444485 3.785448 4.227583 4.574761 18 H 4.602651 3.453920 4.225568 4.927143 5.560382 19 H 4.050610 2.707484 4.667621 4.886960 4.767397 6 7 8 9 10 6 H 0.000000 7 H 2.497110 0.000000 8 H 4.306779 5.003711 0.000000 9 S 3.882917 4.032118 3.139148 0.000000 10 O 4.242018 5.066849 3.369191 1.415855 0.000000 11 O 3.438572 2.953491 4.039389 1.417728 2.598196 12 C 3.474851 2.190988 3.498481 3.308953 4.531064 13 C 3.972641 3.499444 2.191035 2.963641 3.997018 14 C 4.568106 2.643709 4.660605 4.307968 5.642896 15 H 5.555906 3.723281 4.931834 4.824055 6.171869 16 H 4.752548 2.442756 5.612977 4.952680 6.289937 17 C 5.313771 4.661497 2.644311 3.740859 4.743964 18 H 6.009847 4.929265 3.724412 4.436511 5.573850 19 H 5.945763 5.615143 2.447820 4.112771 4.871080 11 12 13 14 15 11 O 0.000000 12 C 2.796528 0.000000 13 C 3.135017 1.488287 0.000000 14 C 3.598216 1.342938 2.487418 0.000000 15 H 4.298194 2.141085 2.773875 1.080135 0.000000 16 H 3.985503 2.135687 3.487320 1.080620 1.801603 17 C 4.081782 2.489482 1.343383 2.949063 2.710214 18 H 4.557533 2.774194 2.139766 2.708854 2.094935 19 H 4.754172 3.489334 2.137724 4.028076 3.732366 16 17 18 19 16 H 0.000000 17 C 4.029563 0.000000 18 H 3.733521 1.080146 0.000000 19 H 5.108646 1.079534 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517280 0.8638223 0.8198570 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 341.5743246529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 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) = -0.644496675005E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282907 -0.000149821 0.000433723 2 6 0.001396070 -0.000260048 0.001778571 3 6 0.002069519 -0.000478500 0.002353265 4 6 0.000665410 -0.000190396 0.000700255 5 1 -0.000017321 -0.000013222 -0.000023303 6 1 0.000032873 -0.000008551 0.000031777 7 1 0.000284464 -0.000026210 0.000354895 8 1 0.000171503 -0.000029546 0.000200981 9 16 -0.003427842 -0.000193253 -0.003419668 10 8 -0.000652164 0.001062907 0.000065267 11 8 -0.002454084 0.000752376 -0.003925936 12 6 0.001167384 -0.000270564 0.001252481 13 6 0.000914760 -0.000251354 0.001140573 14 6 -0.000039454 0.000217752 -0.000341370 15 1 -0.000113413 0.000021319 -0.000129223 16 1 0.000004968 0.000030121 -0.000046778 17 6 -0.000169304 -0.000188505 -0.000276738 18 1 -0.000080257 -0.000012088 -0.000089372 19 1 -0.000036017 -0.000012416 -0.000059400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925936 RMS 0.001103250 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005945161 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.24506 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516311 -0.360613 1.778420 2 6 0 0.002175 0.816864 1.365307 3 6 0 0.963262 -1.629224 0.322308 4 6 0 -0.031494 -1.619940 1.233753 5 1 0 -1.333755 -0.406258 2.499852 6 1 0 -0.528736 -2.533255 1.554857 7 1 0 1.285612 -2.553512 -0.159728 8 1 0 -0.379106 1.766913 1.743503 9 16 0 -1.450613 0.360412 -0.880931 10 8 0 -2.748111 0.551968 -0.349194 11 8 0 -0.773927 -0.765869 -1.410610 12 6 0 1.684755 -0.401612 -0.067214 13 6 0 1.161893 0.889292 0.457195 14 6 0 2.781740 -0.483555 -0.837673 15 1 0 3.367987 0.371311 -1.141359 16 1 0 3.167012 -1.417222 -1.221776 17 6 0 1.715142 2.076949 0.160205 18 1 0 2.573965 2.192281 -0.484672 19 1 0 1.352465 3.016587 0.548704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.432853 2.827522 0.000000 4 C 1.455203 2.440584 1.349207 0.000000 5 H 1.091221 2.137271 3.393175 2.184471 0.000000 6 H 2.184150 3.397218 2.136004 1.088348 2.462760 7 H 3.436881 3.915657 1.091135 2.132631 4.306408 8 H 2.132231 1.091330 3.918609 3.442594 2.491203 9 S 2.909458 2.713766 3.351600 3.226078 3.468593 10 O 3.215661 3.251732 4.356926 3.821376 3.321998 11 O 3.224982 3.288327 2.601194 2.876335 3.966667 12 C 2.872757 2.523465 1.476248 2.474338 3.962481 13 C 2.474726 1.474741 2.529935 2.885041 3.475509 14 C 4.211436 3.777590 2.442330 3.673753 5.299278 15 H 4.914121 4.220258 3.453572 4.600294 5.997450 16 H 4.866669 4.658362 2.699195 4.037470 5.927012 17 C 3.679634 2.444247 3.785144 4.227320 4.575592 18 H 4.603114 3.453737 4.224864 4.926909 5.561480 19 H 4.050927 2.707196 4.667579 4.886924 4.768504 6 7 8 9 10 6 H 0.000000 7 H 2.496412 0.000000 8 H 4.306904 5.005961 0.000000 9 S 3.893101 4.061775 3.164495 0.000000 10 O 4.250840 5.094195 3.386393 1.415252 0.000000 11 O 3.460892 3.000346 4.064394 1.416677 2.600135 12 C 3.474847 2.190559 3.498674 3.327664 4.543030 13 C 3.972017 3.499828 2.190773 2.982530 4.006518 14 C 4.569981 2.642486 4.660260 4.315897 5.647139 15 H 5.557926 3.722160 4.930602 4.825645 6.169831 16 H 4.755395 2.441059 5.613070 4.959700 6.295061 17 C 5.313570 4.661333 2.643639 3.748662 4.744015 18 H 6.009753 4.928285 3.723752 4.439593 5.570769 19 H 5.945756 5.615367 2.446951 4.117811 4.867781 11 12 13 14 15 11 O 0.000000 12 C 2.825334 0.000000 13 C 3.158426 1.488228 0.000000 14 C 3.612579 1.343018 2.487025 0.000000 15 H 4.303618 2.141137 2.773180 1.080142 0.000000 16 H 3.998865 2.135782 3.487041 1.080604 1.801585 17 C 4.092009 2.489158 1.343434 2.947808 2.708352 18 H 4.562498 2.773670 2.139822 2.707006 2.092282 19 H 4.761032 3.489106 2.137774 4.026893 3.730433 16 17 18 19 16 H 0.000000 17 C 4.028279 0.000000 18 H 3.731427 1.080159 0.000000 19 H 5.107431 1.079531 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4441956 0.8576699 0.8164133 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 341.1084039776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 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) = -0.705098202121E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 0.000321560 -0.000152967 0.000429291 2 6 0.001221501 -0.000242584 0.001536168 3 6 0.001869869 -0.000414540 0.002115532 4 6 0.000696998 -0.000182364 0.000712557 5 1 -0.000008009 -0.000013063 -0.000015906 6 1 0.000042704 -0.000010144 0.000040649 7 1 0.000251545 -0.000018259 0.000317030 8 1 0.000145984 -0.000027298 0.000171125 9 16 -0.003176001 -0.000133432 -0.003168585 10 8 -0.000596797 0.000961667 0.000063932 11 8 -0.002337364 0.000687020 -0.003638260 12 6 0.001072353 -0.000238820 0.001131077 13 6 0.000833891 -0.000220114 0.001021018 14 6 -0.000014402 0.000164385 -0.000257182 15 1 -0.000099625 0.000013617 -0.000109596 16 1 0.000005385 0.000023515 -0.000036560 17 6 -0.000130135 -0.000173166 -0.000192381 18 1 -0.000067077 -0.000010774 -0.000071110 19 1 -0.000032382 -0.000012678 -0.000048799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638260 RMS 0.001014812 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005998283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.54830 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513904 -0.361618 1.781609 2 6 0 0.010608 0.815156 1.375776 3 6 0 0.976369 -1.631924 0.337004 4 6 0 -0.026404 -1.621325 1.239071 5 1 0 -1.334600 -0.407544 2.499240 6 1 0 -0.524885 -2.534468 1.558941 7 1 0 1.307444 -2.558049 -0.135528 8 1 0 -0.367750 1.765090 1.757074 9 16 0 -1.458964 0.360121 -0.889340 10 8 0 -2.751392 0.557020 -0.348782 11 8 0 -0.786436 -0.762294 -1.429871 12 6 0 1.691826 -0.403198 -0.059084 13 6 0 1.167521 0.887467 0.464306 14 6 0 2.782033 -0.482635 -0.839479 15 1 0 3.361637 0.373916 -1.151083 16 1 0 3.167692 -1.415669 -1.224695 17 6 0 1.714443 2.076002 0.159044 18 1 0 2.569547 2.191830 -0.490683 19 1 0 1.349813 3.015961 0.544922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.433407 2.828417 0.000000 4 C 1.455632 2.440594 1.348847 0.000000 5 H 1.091168 2.136996 3.393368 2.184644 0.000000 6 H 2.184257 3.397099 2.135761 1.088407 2.462439 7 H 3.437591 3.917185 1.091149 2.132164 4.306632 8 H 2.131865 1.091291 3.919560 3.442767 2.491174 9 S 2.923698 2.738147 3.376834 3.241679 3.476672 10 O 3.223168 3.266402 4.376982 3.833017 3.323991 11 O 3.247832 3.315914 2.643025 2.904966 3.982995 12 C 2.873173 2.523827 1.475985 2.474137 3.962865 13 C 2.474407 1.474603 2.529837 2.884398 3.475431 14 C 4.212831 3.777884 2.442417 3.674820 5.300882 15 H 4.915436 4.220083 3.453593 4.601374 5.999182 16 H 4.868576 4.658992 2.699550 4.039144 5.929135 17 C 3.679706 2.444017 3.784856 4.226965 4.576154 18 H 4.603377 3.453559 4.224261 4.926577 5.562262 19 H 4.051034 2.706904 4.667497 4.886741 4.769258 6 7 8 9 10 6 H 0.000000 7 H 2.495838 0.000000 8 H 4.306987 5.007769 0.000000 9 S 3.904513 4.091083 3.188760 0.000000 10 O 4.260755 5.120867 3.402325 1.414687 0.000000 11 O 3.484537 3.047030 4.088959 1.415728 2.601998 12 C 3.474783 2.190200 3.498822 3.346559 4.555011 13 C 3.971410 3.500137 2.190554 3.001479 4.015991 14 C 4.571448 2.641458 4.659988 4.324209 5.651588 15 H 5.559494 3.721221 4.929611 4.827721 6.168171 16 H 4.757674 2.439639 5.613156 4.967076 6.300340 17 C 5.313260 4.661207 2.643084 3.756843 4.744352 18 H 6.009523 4.927514 3.723202 4.443308 5.568225 19 H 5.945585 5.615550 2.446224 4.123084 4.864666 11 12 13 14 15 11 O 0.000000 12 C 2.854783 0.000000 13 C 3.182383 1.488170 0.000000 14 C 3.627773 1.343085 2.486701 0.000000 15 H 4.309896 2.141177 2.772609 1.080148 0.000000 16 H 4.012994 2.135867 3.486810 1.080591 1.801569 17 C 4.103044 2.488880 1.343475 2.946764 2.706801 18 H 4.568539 2.773238 2.139871 2.705471 2.090058 19 H 4.768499 3.488904 2.137807 4.025916 3.728843 16 17 18 19 16 H 0.000000 17 C 4.027212 0.000000 18 H 3.729692 1.080169 0.000000 19 H 5.106425 1.079528 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367458 0.8514788 0.8128429 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 340.6407208276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 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) = -0.760464291886E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353575 -0.000155361 0.000427722 2 6 0.001062824 -0.000223202 0.001317174 3 6 0.001687146 -0.000358458 0.001894310 4 6 0.000719919 -0.000175364 0.000722758 5 1 0.000000142 -0.000013071 -0.000008758 6 1 0.000050853 -0.000011435 0.000048592 7 1 0.000221935 -0.000012174 0.000281385 8 1 0.000122468 -0.000024472 0.000143679 9 16 -0.002941991 -0.000080381 -0.002937626 10 8 -0.000545424 0.000865473 0.000063128 11 8 -0.002228008 0.000627079 -0.003367024 12 6 0.000978055 -0.000210280 0.001014907 13 6 0.000753873 -0.000193204 0.000906508 14 6 0.000014060 0.000119965 -0.000179579 15 1 -0.000086261 0.000007458 -0.000091637 16 1 0.000006952 0.000017900 -0.000026690 17 6 -0.000088067 -0.000158270 -0.000115570 18 1 -0.000054180 -0.000009527 -0.000054670 19 1 -0.000027869 -0.000012677 -0.000038608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367024 RMS 0.000933434 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005966463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 4.85153 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511023 -0.362727 1.785079 2 6 0 0.018610 0.813428 1.385575 3 6 0 0.989282 -1.634482 0.351392 4 6 0 -0.020670 -1.622773 1.244942 5 1 0 -1.334719 -0.408913 2.499169 6 1 0 -0.519888 -2.535838 1.564061 7 1 0 1.328563 -2.562224 -0.112075 8 1 0 -0.357378 1.763224 1.769440 9 16 0 -1.467433 0.359962 -0.897873 10 8 0 -2.754692 0.561992 -0.348330 11 8 0 -0.799465 -0.758755 -1.449377 12 6 0 1.698868 -0.404719 -0.051114 13 6 0 1.173071 0.885711 0.471199 14 6 0 2.782558 -0.481939 -0.840847 15 1 0 3.355775 0.376123 -1.160037 16 1 0 3.168600 -1.414432 -1.226959 17 6 0 1.714010 2.075048 0.158355 18 1 0 2.565755 2.191387 -0.495689 19 1 0 1.347370 3.015252 0.541722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.433872 2.829134 0.000000 4 C 1.455991 2.440573 1.348544 0.000000 5 H 1.091116 2.136752 3.393516 2.184781 0.000000 6 H 2.184339 3.396972 2.135558 1.088459 2.462150 7 H 3.438176 3.918413 1.091154 2.131781 4.306787 8 H 2.131553 1.091252 3.920301 3.442883 2.491161 9 S 2.938576 2.761900 3.402046 3.258223 3.485496 10 O 3.231190 3.280373 4.396755 3.845334 3.326745 11 O 3.271352 3.343345 2.685011 2.934690 3.999988 12 C 2.873497 2.524128 1.475750 2.473909 3.963157 13 C 2.474076 1.474480 2.529724 2.883780 3.475303 14 C 4.213950 3.778140 2.442463 3.675609 5.302171 15 H 4.916476 4.219959 3.453583 4.602161 6.000568 16 H 4.870122 4.659521 2.699822 4.040439 5.930851 17 C 3.679640 2.443795 3.784588 4.226543 4.576486 18 H 4.603473 3.453386 4.223752 4.926175 5.562772 19 H 4.050963 2.706607 4.667384 4.886443 4.769707 6 7 8 9 10 6 H 0.000000 7 H 2.495376 0.000000 8 H 4.307032 5.009191 0.000000 9 S 3.917221 4.119981 3.211842 0.000000 10 O 4.271784 5.146796 3.416873 1.414160 0.000000 11 O 3.509558 3.093442 4.112979 1.414873 2.603764 12 C 3.474671 2.189902 3.498933 3.365591 4.566953 13 C 3.970826 3.500377 2.190373 3.020436 4.025388 14 C 4.572553 2.640605 4.659780 4.332952 5.656280 15 H 5.560665 3.720443 4.928832 4.830355 6.166946 16 H 4.759443 2.438469 5.613236 4.974895 6.305841 17 C 5.312869 4.661115 2.642626 3.765464 4.745036 18 H 6.009194 4.926928 3.722745 4.447749 5.566309 19 H 5.945286 5.615696 2.445614 4.128695 4.861850 11 12 13 14 15 11 O 0.000000 12 C 2.884813 0.000000 13 C 3.206833 1.488113 0.000000 14 C 3.643875 1.343140 2.486439 0.000000 15 H 4.317139 2.141207 2.772148 1.080153 0.000000 16 H 4.028018 2.135942 3.486622 1.080580 1.801554 17 C 4.114948 2.488644 1.343506 2.945909 2.705531 18 H 4.575758 2.772887 2.139913 2.704220 2.088223 19 H 4.776662 3.488725 2.137825 4.025121 3.727556 16 17 18 19 16 H 0.000000 17 C 4.026338 0.000000 18 H 3.728285 1.080175 0.000000 19 H 5.105605 1.079527 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293911 0.8452514 0.8091365 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 340.1713784334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 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) = -0.811048312414E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378578 -0.000156869 0.000427540 2 6 0.000920190 -0.000203153 0.001121835 3 6 0.001519728 -0.000309276 0.001689364 4 6 0.000733298 -0.000168849 0.000729085 5 1 0.000007110 -0.000013168 -0.000002013 6 1 0.000057323 -0.000012373 0.000055353 7 1 0.000195427 -0.000007690 0.000248117 8 1 0.000101235 -0.000021394 0.000118912 9 16 -0.002726238 -0.000034996 -0.002726762 10 8 -0.000497603 0.000775550 0.000062706 11 8 -0.002122116 0.000571714 -0.003109266 12 6 0.000886518 -0.000184750 0.000905816 13 6 0.000676891 -0.000170244 0.000799560 14 6 0.000043901 0.000084142 -0.000110173 15 1 -0.000073503 0.000002748 -0.000075434 16 1 0.000009223 0.000013296 -0.000017610 17 6 -0.000045205 -0.000143897 -0.000047664 18 1 -0.000041912 -0.000008387 -0.000040186 19 1 -0.000022845 -0.000012403 -0.000029179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109266 RMS 0.000858753 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005853509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 5.15475 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507665 -0.363939 1.788861 2 6 0 0.026162 0.811692 1.394689 3 6 0 1.001975 -1.636902 0.365421 4 6 0 -0.014295 -1.624288 1.251377 5 1 0 -1.334091 -0.410377 2.499695 6 1 0 -0.513755 -2.537364 1.570248 7 1 0 1.348919 -2.566047 -0.089480 8 1 0 -0.348040 1.761347 1.780533 9 16 0 -1.476023 0.359935 -0.906544 10 8 0 -2.758007 0.566867 -0.347832 11 8 0 -0.813011 -0.755259 -1.469077 12 6 0 1.705846 -0.406172 -0.043346 13 6 0 1.178514 0.884026 0.477836 14 6 0 2.783357 -0.481443 -0.841751 15 1 0 3.350470 0.377964 -1.168158 16 1 0 3.169822 -1.413480 -1.228517 17 6 0 1.713895 2.074087 0.158158 18 1 0 2.562667 2.190941 -0.499652 19 1 0 1.345237 3.014464 0.539156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.434261 2.829703 0.000000 4 C 1.456291 2.440527 1.348288 0.000000 5 H 1.091065 2.136535 3.393625 2.184889 0.000000 6 H 2.184401 3.396838 2.135386 1.088507 2.461889 7 H 3.438655 3.919383 1.091153 2.131469 4.306888 8 H 2.131289 1.091214 3.920865 3.442952 2.491160 9 S 2.954136 2.785017 3.427204 3.275731 3.495138 10 O 3.239737 3.293617 4.416197 3.858314 3.330308 11 O 3.295531 3.370564 2.727059 2.965473 4.017663 12 C 2.873742 2.524376 1.475541 2.473661 3.963368 13 C 2.473742 1.474370 2.529601 2.883193 3.475137 14 C 4.214825 3.778358 2.442472 3.676158 5.303177 15 H 4.917274 4.219873 3.453546 4.602696 6.001645 16 H 4.871346 4.659957 2.700022 4.041400 5.932201 17 C 3.679469 2.443582 3.784340 4.226079 4.576634 18 H 4.603438 3.453218 4.223327 4.925729 5.563063 19 H 4.050755 2.706308 4.667250 4.886063 4.769911 6 7 8 9 10 6 H 0.000000 7 H 2.495009 0.000000 8 H 4.307041 5.010285 0.000000 9 S 3.931260 4.148405 3.233680 0.000000 10 O 4.283918 5.171918 3.429965 1.413671 0.000000 11 O 3.535951 3.139456 4.136359 1.414102 2.605421 12 C 3.474520 2.189655 3.499016 3.384718 4.578810 13 C 3.970271 3.500556 2.190223 3.039366 4.034664 14 C 4.573346 2.639905 4.659628 4.342169 5.661239 15 H 5.561496 3.719806 4.928235 4.833612 6.166208 16 H 4.760770 2.437520 5.613311 4.983226 6.311620 17 C 5.312429 4.661049 2.642249 3.774584 4.746119 18 H 6.008804 4.926496 3.722366 4.452995 5.565092 19 H 5.944897 5.615808 2.445098 4.134741 4.859433 11 12 13 14 15 11 O 0.000000 12 C 2.915341 0.000000 13 C 3.231702 1.488059 0.000000 14 C 3.660925 1.343186 2.486230 0.000000 15 H 4.325428 2.141229 2.771784 1.080157 0.000000 16 H 4.044018 2.136008 3.486471 1.080572 1.801540 17 C 4.127753 2.488444 1.343529 2.945217 2.704501 18 H 4.584221 2.772608 2.139951 2.703215 2.086725 19 H 4.785587 3.488566 2.137831 4.024483 3.726528 16 17 18 19 16 H 0.000000 17 C 4.025632 0.000000 18 H 3.727161 1.080178 0.000000 19 H 5.104945 1.079526 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221455 0.8389936 0.8052868 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 339.7007247044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857277990241E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.98D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-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 0.000396561 -0.000157177 0.000427305 2 6 0.000793583 -0.000183431 0.000950105 3 6 0.001366395 -0.000266220 0.001500585 4 6 0.000736836 -0.000162310 0.000729945 5 1 0.000012911 -0.000013276 0.000004167 6 1 0.000062136 -0.000012907 0.000060699 7 1 0.000171798 -0.000004542 0.000217364 8 1 0.000082490 -0.000018366 0.000097008 9 16 -0.002528436 0.000002645 -0.002535220 10 8 -0.000452873 0.000692526 0.000062378 11 8 -0.002016889 0.000520027 -0.002862706 12 6 0.000799281 -0.000162012 0.000804982 13 6 0.000604586 -0.000150704 0.000701753 14 6 0.000073214 0.000056110 -0.000049957 15 1 -0.000061522 -0.000000650 -0.000061045 16 1 0.000011788 0.000009648 -0.000009621 17 6 -0.000003609 -0.000130118 0.000010681 18 1 -0.000030609 -0.000007360 -0.000027696 19 1 -0.000017640 -0.000011884 -0.000020729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862706 RMS 0.000790275 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005672372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 5.45797 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503834 -0.365251 1.792976 2 6 0 0.033262 0.809960 1.403123 3 6 0 1.014416 -1.639190 0.379045 4 6 0 -0.007306 -1.625870 1.258366 5 1 0 -1.332710 -0.411943 2.500858 6 1 0 -0.506523 -2.539040 1.577491 7 1 0 1.368470 -2.569534 -0.067841 8 1 0 -0.339750 1.759484 1.790333 9 16 0 -1.484739 0.360038 -0.915367 10 8 0 -2.761332 0.571631 -0.347282 11 8 0 -0.827051 -0.751821 -1.488898 12 6 0 1.712729 -0.407556 -0.035813 13 6 0 1.183828 0.882412 0.484197 14 6 0 2.784460 -0.481122 -0.842180 15 1 0 3.345776 0.379480 -1.175401 16 1 0 3.171421 -1.412777 -1.229349 17 6 0 1.714139 2.073120 0.158461 18 1 0 2.560342 2.190483 -0.502561 19 1 0 1.343495 3.013608 0.537252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.434585 2.830147 0.000000 4 C 1.456540 2.440465 1.348072 0.000000 5 H 1.091015 2.136340 3.393704 2.184972 0.000000 6 H 2.184446 3.396700 2.135243 1.088549 2.461652 7 H 3.439044 3.920139 1.091147 2.131216 4.306946 8 H 2.131063 1.091177 3.921286 3.442984 2.491167 9 S 2.970411 2.807518 3.452273 3.294200 3.505662 10 O 3.248808 3.306127 4.435262 3.871922 3.334709 11 O 3.320332 3.397512 2.769049 2.997233 4.036009 12 C 2.873919 2.524577 1.475354 2.473400 3.963511 13 C 2.473412 1.474272 2.529473 2.882641 3.474945 14 C 4.215489 3.778541 2.442451 3.676506 5.303940 15 H 4.917863 4.219816 3.453486 4.603021 6.002455 16 H 4.872295 4.660312 2.700160 4.042083 5.933238 17 C 3.679224 2.443379 3.784113 4.225599 4.576642 18 H 4.603308 3.453058 4.222974 4.925265 5.563183 19 H 4.050452 2.706014 4.667103 4.885635 4.769930 6 7 8 9 10 6 H 0.000000 7 H 2.494724 0.000000 8 H 4.307021 5.011110 0.000000 9 S 3.946632 4.176301 3.254269 0.000000 10 O 4.297114 5.196178 3.441577 1.413217 0.000000 11 O 3.563654 3.184932 4.159023 1.413408 2.606963 12 C 3.474342 2.189449 3.499078 3.403912 4.590538 13 C 3.969750 3.500681 2.190100 3.058252 4.043789 14 C 4.573883 2.639336 4.659521 4.351893 5.666482 15 H 5.562049 3.719289 4.927788 4.837548 6.165993 16 H 4.761732 2.436764 5.613381 4.992122 6.317711 17 C 5.311968 4.661001 2.641937 3.784254 4.747640 18 H 6.008384 4.926186 3.722051 4.459106 5.564622 19 H 5.944458 5.615892 2.444659 4.141310 4.857496 11 12 13 14 15 11 O 0.000000 12 C 2.946261 0.000000 13 C 3.256909 1.488007 0.000000 14 C 3.678931 1.343223 2.486066 0.000000 15 H 4.334813 2.141245 2.771502 1.080161 0.000000 16 H 4.061034 2.136066 3.486353 1.080564 1.801526 17 C 4.141464 2.488272 1.343547 2.944660 2.703672 18 H 4.593958 2.772384 2.139984 2.702415 2.085510 19 H 4.795312 3.488424 2.137828 4.023972 3.725713 16 17 18 19 16 H 0.000000 17 C 4.025067 0.000000 18 H 3.726275 1.080178 0.000000 19 H 5.104418 1.079527 1.799850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150231 0.8327139 0.8012895 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 339.2293048094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -0.000050 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) = -0.899547664295E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407780 -0.000155914 0.000425763 2 6 0.000682797 -0.000164790 0.000801583 3 6 0.001226159 -0.000228680 0.001327973 4 6 0.000730813 -0.000155349 0.000724094 5 1 0.000017588 -0.000013323 0.000009629 6 1 0.000065349 -0.000013008 0.000064479 7 1 0.000150809 -0.000002448 0.000189240 8 1 0.000066339 -0.000015622 0.000078041 9 16 -0.002347786 0.000033066 -0.002361746 10 8 -0.000410855 0.000616563 0.000061835 11 8 -0.001910648 0.000471176 -0.002625977 12 6 0.000717538 -0.000141845 0.000713003 13 6 0.000538131 -0.000133996 0.000613989 14 6 0.000100350 0.000034885 0.000000619 15 1 -0.000050479 -0.000002941 -0.000048480 16 1 0.000014320 0.000006851 -0.000002863 17 6 0.000034876 -0.000117006 0.000059328 18 1 -0.000020532 -0.000006448 -0.000017153 19 1 -0.000012551 -0.000011171 -0.000013356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625977 RMS 0.000727459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 5.76119 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499545 -0.366657 1.797437 2 6 0 0.039925 0.808239 1.410905 3 6 0 1.026580 -1.641349 0.392225 4 6 0 0.000257 -1.627515 1.265880 5 1 0 -1.330587 -0.413613 2.502683 6 1 0 -0.498264 -2.540852 1.585746 7 1 0 1.387187 -2.572702 -0.047232 8 1 0 -0.332481 1.757653 1.798870 9 16 0 -1.493589 0.360265 -0.924360 10 8 0 -2.764659 0.576272 -0.346679 11 8 0 -0.841542 -0.748460 -1.508754 12 6 0 1.719497 -0.408873 -0.028537 13 6 0 1.189004 0.880867 0.490275 14 6 0 2.785888 -0.480948 -0.842137 15 1 0 3.341728 0.380714 -1.181747 16 1 0 3.173438 -1.412284 -1.229465 17 6 0 1.714769 2.072148 0.159260 18 1 0 2.558807 2.190009 -0.504436 19 1 0 1.342209 3.012695 0.536021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434855 2.830491 0.000000 4 C 1.456749 2.440390 1.347889 0.000000 5 H 1.090966 2.136165 3.393759 2.185036 0.000000 6 H 2.184477 3.396561 2.135123 1.088587 2.461438 7 H 3.439360 3.920719 1.091136 2.131014 4.306974 8 H 2.130869 1.091142 3.921595 3.442986 2.491177 9 S 2.987427 2.829454 3.477226 3.313608 3.517112 10 O 3.258387 3.317921 4.453910 3.886101 3.339955 11 O 3.345689 3.424135 2.810845 3.029844 4.054986 12 C 2.874041 2.524741 1.475185 2.473134 3.963597 13 C 2.473092 1.474184 2.529341 2.882128 3.474737 14 C 4.215979 3.778692 2.442405 3.676696 5.304499 15 H 4.918280 4.219777 3.453409 4.603183 6.003041 16 H 4.873015 4.660598 2.700249 4.042543 5.934013 17 C 3.678937 2.443192 3.783905 4.225123 4.576552 18 H 4.603116 3.452910 4.222679 4.924803 5.563182 19 H 4.050092 2.705733 4.666950 4.885190 4.769820 6 7 8 9 10 6 H 0.000000 7 H 2.494506 0.000000 8 H 4.306977 5.011719 0.000000 9 S 3.963304 4.203632 3.273660 0.000000 10 O 4.311296 5.219534 3.451743 1.412796 0.000000 11 O 3.592553 3.229727 4.180924 1.412782 2.608393 12 C 3.474148 2.189277 3.499123 3.423155 4.602105 13 C 3.969268 3.500761 2.189998 3.077096 4.052742 14 C 4.574218 2.638877 4.659450 4.362146 5.672016 15 H 5.562383 3.718874 4.927458 4.842205 6.166323 16 H 4.762402 2.436172 5.613446 5.001615 6.324133 17 C 5.311511 4.660963 2.641678 3.794514 4.749620 18 H 6.007960 4.925966 3.721786 4.466118 5.564918 19 H 5.944001 5.615948 2.444280 4.148475 4.856097 11 12 13 14 15 11 O 0.000000 12 C 2.977462 0.000000 13 C 3.282367 1.487957 0.000000 14 C 3.697863 1.343253 2.485940 0.000000 15 H 4.345309 2.141255 2.771286 1.080164 0.000000 16 H 4.079059 2.136119 3.486262 1.080558 1.801511 17 C 4.156059 2.488123 1.343559 2.944213 2.703006 18 H 4.604957 2.772203 2.140015 2.701780 2.084529 19 H 4.805847 3.488295 2.137816 4.023564 3.725067 16 17 18 19 16 H 0.000000 17 C 4.024616 0.000000 18 H 3.725581 1.080177 0.000000 19 H 5.103997 1.079528 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080371 0.8264233 0.7971426 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 338.7577876758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 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) = -0.938214846371E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 0.000412734 -0.000152823 0.000421989 2 6 0.000587360 -0.000147708 0.000675417 3 6 0.001098228 -0.000196096 0.001171409 4 6 0.000715932 -0.000147701 0.000710854 5 1 0.000021224 -0.000013252 0.000014279 6 1 0.000067063 -0.000012687 0.000066626 7 1 0.000132235 -0.000001161 0.000163823 8 1 0.000052807 -0.000013324 0.000062014 9 16 -0.002183261 0.000057219 -0.002204741 10 8 -0.000371222 0.000547512 0.000060772 11 8 -0.001802715 0.000424373 -0.002398698 12 6 0.000642161 -0.000124004 0.000630108 13 6 0.000478265 -0.000119560 0.000536606 14 6 0.000124005 0.000019383 0.000041609 15 1 -0.000040518 -0.000004331 -0.000037697 16 1 0.000016565 0.000004786 0.000002616 17 6 0.000068837 -0.000104666 0.000098575 18 1 -0.000011889 -0.000005633 -0.000008488 19 1 -0.000007809 -0.000010325 -0.000007073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398698 RMS 0.000669780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005205000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.06442 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494822 -0.368148 1.802244 2 6 0 0.046184 0.806536 1.418084 3 6 0 1.038447 -1.643384 0.404933 4 6 0 0.008336 -1.629212 1.273873 5 1 0 -1.327745 -0.415383 2.505173 6 1 0 -0.489074 -2.542778 1.594927 7 1 0 1.405060 -2.575572 -0.027699 8 1 0 -0.326163 1.755863 1.806224 9 16 0 -1.502581 0.360610 -0.933545 10 8 0 -2.767979 0.580785 -0.346022 11 8 0 -0.856431 -0.745198 -1.528550 12 6 0 1.726136 -0.410122 -0.021529 13 6 0 1.194042 0.879388 0.496078 14 6 0 2.787649 -0.480890 -0.841639 15 1 0 3.338344 0.381712 -1.187199 16 1 0 3.175890 -1.411958 -1.228902 17 6 0 1.715800 2.071176 0.160539 18 1 0 2.558057 2.189517 -0.505325 19 1 0 1.341417 3.011738 0.535457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.435081 2.830754 0.000000 4 C 1.456923 2.440306 1.347734 0.000000 5 H 1.090917 2.136008 3.393797 2.185084 0.000000 6 H 2.184497 3.396421 2.135022 1.088621 2.461245 7 H 3.439617 3.921159 1.091123 2.130851 4.306981 8 H 2.130701 1.091108 3.921818 3.442967 2.491186 9 S 3.005197 2.850908 3.502048 3.333910 3.529520 10 O 3.268449 3.329045 4.472107 3.900778 3.346032 11 O 3.371515 3.450397 2.852308 3.063148 4.074534 12 C 2.874120 2.524873 1.475032 2.472869 3.963640 13 C 2.472788 1.474104 2.529208 2.881655 3.474522 14 C 4.216330 3.778815 2.442343 3.676767 5.304894 15 H 4.918559 4.219750 3.453321 4.603221 6.003446 16 H 4.873552 4.660827 2.700303 4.042831 5.934577 17 C 3.678633 2.443021 3.783714 4.224667 4.576401 18 H 4.602890 3.452774 4.222430 4.924359 5.563098 19 H 4.049710 2.705471 4.666796 4.884749 4.769629 6 7 8 9 10 6 H 0.000000 7 H 2.494341 0.000000 8 H 4.306914 5.012159 0.000000 9 S 3.981209 4.230378 3.291964 0.000000 10 O 4.326353 5.241962 3.460554 1.412406 0.000000 11 O 3.622479 3.273708 4.202048 1.412215 2.609716 12 C 3.473947 2.189132 3.499157 3.442443 4.613486 13 C 3.968825 3.500802 2.189912 3.095921 4.061515 14 C 4.574402 2.638511 4.659406 4.372944 5.677833 15 H 5.562553 3.718542 4.927218 4.847612 6.167203 16 H 4.762849 2.435718 5.613506 5.011718 6.330882 17 C 5.311074 4.660929 2.641459 3.805395 4.752067 18 H 6.007553 4.925810 3.721564 4.474042 5.565973 19 H 5.943553 5.615979 2.443950 4.156293 4.855272 11 12 13 14 15 11 O 0.000000 12 C 3.008827 0.000000 13 C 3.307996 1.487910 0.000000 14 C 3.717664 1.343279 2.485845 0.000000 15 H 4.356902 2.141262 2.771125 1.080167 0.000000 16 H 4.098045 2.136168 3.486193 1.080552 1.801495 17 C 4.171494 2.487990 1.343568 2.943852 2.702469 18 H 4.617172 2.772053 2.140043 2.701277 2.083737 19 H 4.817181 3.488175 2.137799 4.023236 3.724554 16 17 18 19 16 H 0.000000 17 C 4.024256 0.000000 18 H 3.725038 1.080175 0.000000 19 H 5.103660 1.079529 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011981 0.8201336 0.7928462 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 338.2868802938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973600469837E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 0.000412079 -0.000147833 0.000415443 2 6 0.000506588 -0.000132426 0.000570362 3 6 0.000981936 -0.000167941 0.001030626 4 6 0.000693252 -0.000139254 0.000690154 5 1 0.000023905 -0.000013028 0.000018053 6 1 0.000067397 -0.000011994 0.000067173 7 1 0.000115852 -0.000000446 0.000141131 8 1 0.000041797 -0.000011531 0.000048829 9 16 -0.002033601 0.000076127 -0.002062482 10 8 -0.000333767 0.000485016 0.000058951 11 8 -0.001693330 0.000379096 -0.002181281 12 6 0.000573669 -0.000108247 0.000556218 13 6 0.000425337 -0.000106885 0.000469493 14 6 0.000143285 0.000008559 0.000073477 15 1 -0.000031732 -0.000005032 -0.000028614 16 1 0.000018355 0.000003323 0.000006854 17 6 0.000097325 -0.000093187 0.000129026 18 1 -0.000004761 -0.000004910 -0.000001553 19 1 -0.000003586 -0.000009406 -0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181281 RMS 0.000616769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 6.36765 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489693 -0.369714 1.807390 2 6 0 0.052088 0.804854 1.424730 3 6 0 1.050004 -1.645301 0.417155 4 6 0 0.016863 -1.630948 1.282282 5 1 0 -1.324223 -0.417245 2.508315 6 1 0 -0.479073 -2.544794 1.604920 7 1 0 1.422092 -2.578166 -0.009261 8 1 0 -0.320690 1.754119 1.812520 9 16 0 -1.511726 0.361066 -0.942945 10 8 0 -2.771283 0.585163 -0.345312 11 8 0 -0.871661 -0.742062 -1.548190 12 6 0 1.732642 -0.411305 -0.014788 13 6 0 1.198956 0.877972 0.501629 14 6 0 2.789738 -0.480922 -0.840716 15 1 0 3.335623 0.382515 -1.191784 16 1 0 3.178771 -1.411761 -1.227719 17 6 0 1.717228 2.070208 0.162275 18 1 0 2.558060 2.189011 -0.505300 19 1 0 1.341139 3.010748 0.535541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.435271 2.830955 0.000000 4 C 1.457069 2.440218 1.347602 0.000000 5 H 1.090870 2.135864 3.393822 2.185120 0.000000 6 H 2.184510 3.396284 2.134936 1.088652 2.461070 7 H 3.439827 3.921488 1.091109 2.130721 4.306974 8 H 2.130552 1.091076 3.921977 3.442931 2.491191 9 S 3.023729 2.871994 3.526733 3.355047 3.542898 10 O 3.278959 3.339572 4.489829 3.915862 3.352908 11 O 3.397715 3.476280 2.893306 3.096961 4.094577 12 C 2.874166 2.524979 1.474894 2.472613 3.963648 13 C 2.472502 1.474031 2.529077 2.881223 3.474307 14 C 4.216574 3.778914 2.442271 3.676752 5.305161 15 H 4.918733 4.219730 3.453227 4.603173 6.003709 16 H 4.873948 4.661010 2.700333 4.042994 5.934978 17 C 3.678331 2.442868 3.783538 4.224241 4.576216 18 H 4.602652 3.452652 4.222215 4.923943 5.562965 19 H 4.049329 2.705232 4.666644 4.884329 4.769395 6 7 8 9 10 6 H 0.000000 7 H 2.494218 0.000000 8 H 4.306836 5.012472 0.000000 9 S 4.000252 4.256541 3.309343 0.000000 10 O 4.342150 5.263457 3.468156 1.412044 0.000000 11 O 3.653228 3.316758 4.222424 1.411700 2.610939 12 C 3.473746 2.189008 3.499184 3.461785 4.624666 13 C 3.968421 3.500813 2.189837 3.114769 4.070116 14 C 4.574475 2.638219 4.659380 4.384289 5.683917 15 H 5.562607 3.718278 4.927044 4.853780 6.168621 16 H 4.763132 2.435377 5.613561 5.022427 6.337940 17 C 5.310669 4.660892 2.641274 3.816913 4.754970 18 H 6.007172 4.925693 3.721374 4.482865 5.567749 19 H 5.943130 5.615988 2.443658 4.164801 4.855036 11 12 13 14 15 11 O 0.000000 12 C 3.040249 0.000000 13 C 3.333726 1.487866 0.000000 14 C 3.738256 1.343300 2.485774 0.000000 15 H 4.369547 2.141266 2.771006 1.080169 0.000000 16 H 4.117912 2.136212 3.486143 1.080546 1.801477 17 C 4.187708 2.487870 1.343575 2.943558 2.702034 18 H 4.630529 2.771924 2.140069 2.700874 2.083097 19 H 4.829286 3.488063 2.137779 4.022969 3.724141 16 17 18 19 16 H 0.000000 17 C 4.023966 0.000000 18 H 3.724611 1.080172 0.000000 19 H 5.103387 1.079530 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945138 0.8138566 0.7884023 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 337.8172514567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 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) = -0.100599194117E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.40D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-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 0.000406582 -0.000141061 0.000405996 2 6 0.000439495 -0.000118948 0.000484737 3 6 0.000876619 -0.000143687 0.000905061 4 6 0.000664086 -0.000130042 0.000662530 5 1 0.000025742 -0.000012640 0.000020951 6 1 0.000066510 -0.000011013 0.000066256 7 1 0.000101436 -0.000000112 0.000121108 8 1 0.000033147 -0.000010217 0.000038330 9 16 -0.001897492 0.000090760 -0.001933237 10 8 -0.000298347 0.000428624 0.000056219 11 8 -0.001583369 0.000335051 -0.001974705 12 6 0.000512273 -0.000094345 0.000491044 13 6 0.000379391 -0.000095581 0.000412257 14 6 0.000157724 0.000001451 0.000096999 15 1 -0.000024159 -0.000005229 -0.000021099 16 1 0.000019593 0.000002337 0.000009933 17 6 0.000119888 -0.000082613 0.000151471 18 1 0.000000850 -0.000004269 0.000003786 19 1 0.000000030 -0.000008466 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974705 RMS 0.000568031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 6.67088 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484188 -0.371340 1.812861 2 6 0 0.057703 0.803196 1.430935 3 6 0 1.061245 -1.647104 0.428884 4 6 0 0.025765 -1.632709 1.291032 5 1 0 -1.320066 -0.419188 2.512084 6 1 0 -0.468396 -2.546872 1.615584 7 1 0 1.438302 -2.580508 0.008088 8 1 0 -0.315924 1.752419 1.817923 9 16 0 -1.521037 0.361626 -0.952587 10 8 0 -2.774563 0.589402 -0.344555 11 8 0 -0.887170 -0.739081 -1.567587 12 6 0 1.739019 -0.412424 -0.008302 13 6 0 1.203765 0.876618 0.506964 14 6 0 2.792141 -0.481018 -0.839405 15 1 0 3.333544 0.383164 -1.195548 16 1 0 3.182054 -1.411655 -1.225990 17 6 0 1.719040 2.069250 0.164437 18 1 0 2.558758 2.188497 -0.504454 19 1 0 1.341372 3.009738 0.536241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.435432 2.831108 0.000000 4 C 1.457192 2.440128 1.347489 0.000000 5 H 1.090823 2.135733 3.393839 2.185146 0.000000 6 H 2.184515 3.396149 2.134863 1.088679 2.460913 7 H 3.440000 3.921734 1.091093 2.130617 4.306959 8 H 2.130419 1.091046 3.922089 3.442884 2.491191 9 S 3.043024 2.892849 3.551287 3.376950 3.557246 10 O 3.289877 3.349598 4.507061 3.931254 3.360535 11 O 3.424187 3.501790 2.933722 3.131090 4.115026 12 C 2.874190 2.525065 1.474769 2.472368 3.963633 13 C 2.472236 1.473964 2.528948 2.880828 3.474096 14 C 4.216737 3.778994 2.442194 3.676682 5.305331 15 H 4.918829 4.219713 3.453131 4.603068 6.003865 16 H 4.874238 4.661156 2.700347 4.043071 5.935256 17 C 3.678042 2.442734 3.783374 4.223849 4.576017 18 H 4.602416 3.452545 4.222025 4.923560 5.562805 19 H 4.048965 2.705016 4.666495 4.883938 4.769145 6 7 8 9 10 6 H 0.000000 7 H 2.494127 0.000000 8 H 4.306749 5.012690 0.000000 9 S 4.020312 4.282141 3.326007 0.000000 10 O 4.358528 5.284025 3.474741 1.411706 0.000000 11 O 3.684570 3.358783 4.242119 1.411229 2.612074 12 C 3.473550 2.188901 3.499204 3.481205 4.635639 13 C 3.968053 3.500800 2.189771 3.133696 4.078563 14 C 4.574475 2.637988 4.659367 4.396175 5.690243 15 H 5.562583 3.718069 4.926915 4.860705 6.170552 16 H 4.763301 2.435125 5.613610 5.033720 6.345269 17 C 5.310300 4.660848 2.641113 3.829076 4.758308 18 H 6.006824 4.925599 3.721210 4.492550 5.570188 19 H 5.942740 5.615977 2.443398 4.174026 4.855384 11 12 13 14 15 11 O 0.000000 12 C 3.071635 0.000000 13 C 3.359502 1.487825 0.000000 14 C 3.759545 1.343318 2.485723 0.000000 15 H 4.383182 2.141268 2.770921 1.080170 0.000000 16 H 4.138554 2.136253 3.486107 1.080539 1.801458 17 C 4.204636 2.487759 1.343579 2.943316 2.701679 18 H 4.644931 2.771810 2.140093 2.700549 2.082577 19 H 4.842122 3.487957 2.137755 4.022749 3.723806 16 17 18 19 16 H 0.000000 17 C 4.023729 0.000000 18 H 3.724272 1.080168 0.000000 19 H 5.103164 1.079532 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3879875 0.8076031 0.7838143 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 337.3494734279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103564787581E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-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 0.000397123 -0.000132783 0.000393930 2 6 0.000384895 -0.000107111 0.000416558 3 6 0.000781618 -0.000122827 0.000793880 4 6 0.000629839 -0.000120217 0.000628983 5 1 0.000026856 -0.000012098 0.000023031 6 1 0.000064564 -0.000009850 0.000064069 7 1 0.000088773 -0.000000010 0.000103617 8 1 0.000026607 -0.000009289 0.000030284 9 16 -0.001773630 0.000101888 -0.001815379 10 8 -0.000264832 0.000377860 0.000052502 11 8 -0.001474129 0.000292183 -0.001780208 12 6 0.000457846 -0.000082061 0.000434070 13 6 0.000340135 -0.000085336 0.000364206 14 6 0.000167268 -0.000002788 0.000113196 15 1 -0.000017785 -0.000005074 -0.000014992 16 1 0.000020254 0.000001709 0.000011980 17 6 0.000136562 -0.000072953 0.000166877 18 1 0.000005035 -0.000003698 0.000007715 19 1 0.000002999 -0.000007545 0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815379 RMS 0.000523251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.97412 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478340 -0.373010 1.818639 2 6 0 0.063106 0.801564 1.436801 3 6 0 1.072170 -1.648798 0.440127 4 6 0 0.034960 -1.634476 1.300044 5 1 0 -1.315323 -0.421195 2.516443 6 1 0 -0.457189 -2.548981 1.626762 7 1 0 1.453716 -2.582618 0.024375 8 1 0 -0.311706 1.750757 1.822630 9 16 0 -1.530525 0.362282 -0.962496 10 8 0 -2.777809 0.593500 -0.343755 11 8 0 -0.902900 -0.736288 -1.586660 12 6 0 1.745276 -0.413478 -0.002050 13 6 0 1.208501 0.875321 0.512127 14 6 0 2.794834 -0.481153 -0.837750 15 1 0 3.332075 0.383697 -1.198549 16 1 0 3.185694 -1.411606 -1.223801 17 6 0 1.721212 2.068309 0.166989 18 1 0 2.560072 2.187984 -0.502894 19 1 0 1.342102 3.008721 0.537521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435572 2.831226 0.000000 4 C 1.457297 2.440038 1.347392 0.000000 5 H 1.090776 2.135611 3.393850 2.185164 0.000000 6 H 2.184517 3.396019 2.134800 1.088704 2.460772 7 H 3.440144 3.921917 1.091076 2.130533 4.306939 8 H 2.130298 1.091016 3.922168 3.442830 2.491185 9 S 3.063080 2.913632 3.575725 3.399540 3.572557 10 O 3.301159 3.359237 4.523794 3.946850 3.368858 11 O 3.450839 3.526964 2.973456 3.165341 4.135799 12 C 2.874198 2.525136 1.474655 2.472137 3.963601 13 C 2.471990 1.473903 2.528823 2.880467 3.473892 14 C 4.216843 3.779058 2.442117 3.676577 5.305431 15 H 4.918871 4.219696 3.453037 4.602929 6.003943 16 H 4.874451 4.661274 2.700352 4.043091 5.935444 17 C 3.677773 2.442617 3.783219 4.223491 4.575818 18 H 4.602190 3.452451 4.221852 4.923208 5.562634 19 H 4.048626 2.704824 4.666350 4.883578 4.768895 6 7 8 9 10 6 H 0.000000 7 H 2.494059 0.000000 8 H 4.306655 5.012841 0.000000 9 S 4.041256 4.307208 3.342201 0.000000 10 O 4.375318 5.303683 3.480536 1.411390 0.000000 11 O 3.716261 3.399707 4.261240 1.410797 2.613127 12 C 3.473363 2.188806 3.499221 3.500732 4.646403 13 C 3.967717 3.500768 2.189711 3.152774 4.086885 14 C 4.574428 2.637805 4.659360 4.408591 5.696777 15 H 5.562509 3.717904 4.926816 4.868373 6.172955 16 H 4.763395 2.434946 5.613652 5.045560 6.352819 17 C 5.309966 4.660796 2.640974 3.841882 4.762049 18 H 6.006508 4.925513 3.721067 4.503044 5.573211 19 H 5.942385 5.615946 2.443165 4.183978 4.856295 11 12 13 14 15 11 O 0.000000 12 C 3.102907 0.000000 13 C 3.385293 1.487787 0.000000 14 C 3.781428 1.343334 2.485687 0.000000 15 H 4.397728 2.141269 2.770862 1.080171 0.000000 16 H 4.159847 2.136291 3.486083 1.080533 1.801438 17 C 4.222205 2.487654 1.343582 2.943114 2.701387 18 H 4.660268 2.771704 2.140116 2.700283 2.082156 19 H 4.855643 3.487855 2.137730 4.022563 3.723530 16 17 18 19 16 H 0.000000 17 C 4.023533 0.000000 18 H 3.723997 1.080163 0.000000 19 H 5.102977 1.079533 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816187 0.8013823 0.7790873 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 336.8839917752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106280343815E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000384578 -0.000123410 0.000379772 2 6 0.000341443 -0.000096639 0.000363658 3 6 0.000696160 -0.000104866 0.000695974 4 6 0.000591937 -0.000109988 0.000590862 5 1 0.000027370 -0.000011425 0.000024390 6 1 0.000061753 -0.000008613 0.000060868 7 1 0.000077675 -0.000000046 0.000088463 8 1 0.000021889 -0.000008621 0.000024415 9 16 -0.001660806 0.000110045 -0.001707456 10 8 -0.000233086 0.000332246 0.000047798 11 8 -0.001367054 0.000250652 -0.001598997 12 6 0.000410005 -0.000071162 0.000384644 13 6 0.000307048 -0.000075934 0.000324457 14 6 0.000172206 -0.000004870 0.000123203 15 1 -0.000012537 -0.000004691 -0.000010114 16 1 0.000020370 0.000001340 0.000013151 17 6 0.000147756 -0.000064163 0.000176286 18 1 0.000007948 -0.000003186 0.000010408 19 1 0.000005346 -0.000006667 0.000008218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707456 RMS 0.000482173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004565307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 7.27736 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472179 -0.374708 1.824707 2 6 0 0.068382 0.799960 1.442442 3 6 0 1.082777 -1.650385 0.450893 4 6 0 0.044370 -1.636231 1.309234 5 1 0 -1.310044 -0.423249 2.521354 6 1 0 -0.445603 -2.551092 1.638290 7 1 0 1.468362 -2.584517 0.039635 8 1 0 -0.307858 1.749130 1.826853 9 16 0 -1.540201 0.363024 -0.972698 10 8 0 -2.781009 0.597455 -0.342923 11 8 0 -0.918797 -0.733717 -1.605345 12 6 0 1.751426 -0.414469 0.003992 13 6 0 1.213196 0.874082 0.517170 14 6 0 2.797788 -0.481306 -0.835796 15 1 0 3.331172 0.384146 -1.200850 16 1 0 3.189635 -1.411586 -1.221244 17 6 0 1.723714 2.067392 0.169893 18 1 0 2.561911 2.187483 -0.500738 19 1 0 1.343301 3.007706 0.539339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.435694 2.831317 0.000000 4 C 1.457386 2.439948 1.347308 0.000000 5 H 1.090730 2.135498 3.393857 2.185177 0.000000 6 H 2.184514 3.395892 2.134744 1.088725 2.460645 7 H 3.440267 3.922053 1.091060 2.130465 4.306918 8 H 2.130186 1.090987 3.922223 3.442769 2.491172 9 S 3.083893 2.934511 3.600061 3.422732 3.588816 10 O 3.312766 3.368615 4.540019 3.962542 3.377819 11 O 3.477588 3.551858 3.012424 3.199530 4.156815 12 C 2.874196 2.525195 1.474550 2.471922 3.963557 13 C 2.471764 1.473846 2.528702 2.880137 3.473696 14 C 4.216909 3.779109 2.442043 3.676455 5.305480 15 H 4.918876 4.219679 3.452948 4.602772 6.003964 16 H 4.874609 4.661371 2.700354 4.043077 5.935567 17 C 3.677528 2.442517 3.783071 4.223164 4.575626 18 H 4.601980 3.452369 4.221690 4.922885 5.562463 19 H 4.048316 2.704654 4.666209 4.883248 4.768656 6 7 8 9 10 6 H 0.000000 7 H 2.494008 0.000000 8 H 4.306557 5.012944 0.000000 9 S 4.062940 4.331774 3.358191 0.000000 10 O 4.392343 5.322448 3.485794 1.411092 0.000000 11 O 3.748058 3.439470 4.279925 1.410399 2.614108 12 C 3.473186 2.188722 3.499233 3.520401 4.656963 13 C 3.967409 3.500722 2.189654 3.172079 4.095114 14 C 4.574353 2.637661 4.659355 4.421514 5.703475 15 H 5.562407 3.717772 4.926735 4.876759 6.175783 16 H 4.763440 2.434823 5.613687 5.057901 6.360526 17 C 5.309663 4.660733 2.640851 3.855325 4.766154 18 H 6.006219 4.925428 3.720942 4.514279 5.576727 19 H 5.942062 5.615898 2.442956 4.194661 4.857739 11 12 13 14 15 11 O 0.000000 12 C 3.134003 0.000000 13 C 3.411083 1.487752 0.000000 14 C 3.803804 1.343349 2.485664 0.000000 15 H 4.413103 2.141268 2.770822 1.080171 0.000000 16 H 4.181657 2.136326 3.486068 1.080526 1.801417 17 C 4.240348 2.487554 1.343585 2.942942 2.701144 18 H 4.676419 2.771604 2.140138 2.700062 2.081813 19 H 4.869805 3.487756 2.137703 4.022404 3.723300 16 17 18 19 16 H 0.000000 17 C 4.023366 0.000000 18 H 3.723770 1.080158 0.000000 19 H 5.102817 1.079534 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754027 0.7952019 0.7742280 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 336.4211274374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108767539564E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369856 -0.000113365 0.000364258 2 6 0.000307648 -0.000087229 0.000323739 3 6 0.000619465 -0.000089362 0.000610033 4 6 0.000551736 -0.000099613 0.000549672 5 1 0.000027416 -0.000010651 0.000025169 6 1 0.000058266 -0.000007403 0.000056931 7 1 0.000067920 -0.000000141 0.000075404 8 1 0.000018694 -0.000008081 0.000020430 9 16 -0.001557873 0.000115577 -0.001608253 10 8 -0.000203031 0.000291348 0.000042206 11 8 -0.001263539 0.000210712 -0.001432067 12 6 0.000368161 -0.000061429 0.000342011 13 6 0.000279443 -0.000067234 0.000292001 14 6 0.000173074 -0.000005379 0.000128206 15 1 -0.000008293 -0.000004172 -0.000006267 16 1 0.000020000 0.000001146 0.000013598 17 6 0.000154147 -0.000056159 0.000180777 18 1 0.000009787 -0.000002721 0.000012063 19 1 0.000007121 -0.000005844 0.000010087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608253 RMS 0.000444593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004597618 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 7.58061 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465731 -0.376416 1.831049 2 6 0 0.073619 0.798388 1.447978 3 6 0 1.093067 -1.651866 0.461191 4 6 0 0.053912 -1.637955 1.318518 5 1 0 -1.304274 -0.425332 2.526783 6 1 0 -0.433787 -2.553176 1.650005 7 1 0 1.482264 -2.586221 0.053904 8 1 0 -0.304198 1.747532 1.830819 9 16 0 -1.550074 0.363843 -0.983218 10 8 0 -2.784150 0.601264 -0.342067 11 8 0 -0.934813 -0.731400 -1.623592 12 6 0 1.757482 -0.415394 0.009852 13 6 0 1.217888 0.872900 0.522148 14 6 0 2.800968 -0.481458 -0.833589 15 1 0 3.330789 0.384540 -1.202516 16 1 0 3.193810 -1.411569 -1.218410 17 6 0 1.726512 2.066508 0.173111 18 1 0 2.564174 2.187006 -0.498105 19 1 0 1.344937 3.006706 0.541654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457463 2.439860 1.347236 0.000000 5 H 1.090684 2.135392 3.393862 2.185184 0.000000 6 H 2.184510 3.395770 2.134694 1.088744 2.460530 7 H 3.440373 3.922154 1.091043 2.130409 4.306897 8 H 2.130081 1.090957 3.922262 3.442705 2.491155 9 S 3.105460 2.955660 3.624307 3.446442 3.606013 10 O 3.324659 3.377864 4.555725 3.978221 3.387364 11 O 3.504368 3.576552 3.050553 3.233485 4.178013 12 C 2.874188 2.525246 1.474455 2.471722 3.963508 13 C 2.471555 1.473792 2.528585 2.879833 3.473509 14 C 4.216949 3.779152 2.441975 3.676325 5.305494 15 H 4.918856 4.219662 3.452864 4.602610 6.003947 16 H 4.874729 4.661451 2.700356 4.043045 5.935646 17 C 3.677304 2.442431 3.782929 4.222865 4.575445 18 H 4.601784 3.452298 4.221534 4.922587 5.562297 19 H 4.048033 2.704504 4.666070 4.882944 4.768432 6 7 8 9 10 6 H 0.000000 7 H 2.493968 0.000000 8 H 4.306457 5.013011 0.000000 9 S 4.085213 4.355866 3.374257 0.000000 10 O 4.409427 5.340331 3.490777 1.410811 0.000000 11 O 3.779726 3.478018 4.298341 1.410029 2.615024 12 C 3.473021 2.188647 3.499242 3.540244 4.667319 13 C 3.967126 3.500666 2.189600 3.191690 4.103287 14 C 4.574264 2.637547 4.659349 4.434917 5.710291 15 H 5.562291 3.717668 4.926663 4.885831 6.178982 16 H 4.763458 2.434745 5.613714 5.070685 6.368319 17 C 5.309387 4.660660 2.640744 3.869391 4.770579 18 H 6.005953 4.925336 3.720831 4.526179 5.580636 19 H 5.941767 5.615834 2.442768 4.206073 4.859678 11 12 13 14 15 11 O 0.000000 12 C 3.164878 0.000000 13 C 3.436873 1.487720 0.000000 14 C 3.826569 1.343362 2.485650 0.000000 15 H 4.429219 2.141267 2.770797 1.080171 0.000000 16 H 4.203847 2.136359 3.486060 1.080518 1.801394 17 C 4.259000 2.487459 1.343587 2.942793 2.700940 18 H 4.693264 2.771508 2.140158 2.699874 2.081533 19 H 4.884566 3.487661 2.137674 4.022265 3.723104 16 17 18 19 16 H 0.000000 17 C 4.023222 0.000000 18 H 3.723577 1.080152 0.000000 19 H 5.102677 1.079535 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693309 0.7890674 0.7692454 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 335.9610955683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -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) = -0.111046627368E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-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 0.000353819 -0.000103053 0.000348195 2 6 0.000282017 -0.000078588 0.000294569 3 6 0.000550634 -0.000075900 0.000534655 4 6 0.000510487 -0.000089325 0.000506932 5 1 0.000027117 -0.000009811 0.000025512 6 1 0.000054298 -0.000006294 0.000052522 7 1 0.000059332 -0.000000269 0.000064166 8 1 0.000016715 -0.000007558 0.000018006 9 16 -0.001463832 0.000118646 -0.001516768 10 8 -0.000174531 0.000254763 0.000035850 11 8 -0.001164832 0.000172713 -0.001280027 12 6 0.000331586 -0.000052671 0.000305323 13 6 0.000256540 -0.000059134 0.000265784 14 6 0.000170590 -0.000004786 0.000129374 15 1 -0.000004913 -0.000003575 -0.000003267 16 1 0.000019237 0.000001063 0.000013485 17 6 0.000156568 -0.000048848 0.000181407 18 1 0.000010755 -0.000002294 0.000012867 19 1 0.000008413 -0.000005080 0.000011416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516768 RMS 0.000410335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004748060 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 7.88386 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459020 -0.378114 1.837656 2 6 0 0.078904 0.796854 1.453528 3 6 0 1.103032 -1.653242 0.471030 4 6 0 0.063511 -1.639631 1.327818 5 1 0 -1.298048 -0.427421 2.532705 6 1 0 -0.421886 -2.555207 1.661747 7 1 0 1.495433 -2.587741 0.067211 8 1 0 -0.300545 1.745962 1.834752 9 16 0 -1.560151 0.364724 -0.994076 10 8 0 -2.787216 0.604925 -0.341199 11 8 0 -0.950903 -0.729372 -1.641364 12 6 0 1.763456 -0.416251 0.015557 13 6 0 1.222611 0.871779 0.527116 14 6 0 2.804338 -0.481593 -0.831171 15 1 0 3.330880 0.384902 -1.203604 16 1 0 3.198150 -1.411534 -1.215387 17 6 0 1.729571 2.065665 0.176607 18 1 0 2.566761 2.186566 -0.495114 19 1 0 1.346977 3.005733 0.544428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457531 2.439774 1.347172 0.000000 5 H 1.090639 2.135292 3.393865 2.185188 0.000000 6 H 2.184504 3.395653 2.134649 1.088761 2.460427 7 H 3.440466 3.922232 1.091026 2.130362 4.306876 8 H 2.129982 1.090927 3.922289 3.442638 2.491134 9 S 3.127780 2.977248 3.648461 3.470578 3.624138 10 O 3.336806 3.387112 4.570893 3.993782 3.397453 11 O 3.531135 3.601142 3.087781 3.267055 4.199350 12 C 2.874178 2.525291 1.474369 2.471538 3.963454 13 C 2.471362 1.473742 2.528473 2.879551 3.473331 14 C 4.216971 3.779188 2.441912 3.676196 5.305485 15 H 4.918821 4.219644 3.452787 4.602449 6.003903 16 H 4.874825 4.661520 2.700360 4.043004 5.935694 17 C 3.677101 2.442357 3.782790 4.222589 4.575277 18 H 4.601603 3.452237 4.221381 4.922309 5.562137 19 H 4.047776 2.704371 4.665934 4.882662 4.768224 6 7 8 9 10 6 H 0.000000 7 H 2.493936 0.000000 8 H 4.306358 5.013055 0.000000 9 S 4.107925 4.379494 3.390678 0.000000 10 O 4.426400 5.357331 3.495749 1.410544 0.000000 11 O 3.811047 3.515298 4.316669 1.409685 2.615880 12 C 3.472866 2.188578 3.499248 3.560287 4.677466 13 C 3.966862 3.500603 2.189546 3.211681 4.111435 14 C 4.574171 2.637457 4.659340 4.448770 5.717174 15 H 5.562170 3.717586 4.926596 4.895559 6.182496 16 H 4.763460 2.434700 5.613733 5.083846 6.376121 17 C 5.309131 4.660576 2.640649 3.884066 4.775275 18 H 6.005704 4.925237 3.720734 4.538665 5.584833 19 H 5.941493 5.615757 2.442599 4.218213 4.862075 11 12 13 14 15 11 O 0.000000 12 C 3.195493 0.000000 13 C 3.462680 1.487692 0.000000 14 C 3.849629 1.343374 2.485643 0.000000 15 H 4.445999 2.141266 2.770784 1.080170 0.000000 16 H 4.226279 2.136389 3.486056 1.080509 1.801371 17 C 4.278106 2.487366 1.343588 2.942662 2.700766 18 H 4.710684 2.771414 2.140178 2.699712 2.081304 19 H 4.899893 3.487568 2.137645 4.022140 3.722934 16 17 18 19 16 H 0.000000 17 C 4.023093 0.000000 18 H 3.723407 1.080146 0.000000 19 H 5.102552 1.079536 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3633920 0.7829834 0.7641505 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 335.5040473675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -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) = -0.113136727086E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 0.000337254 -0.000092798 0.000332356 2 6 0.000263076 -0.000070490 0.000274033 3 6 0.000488767 -0.000064150 0.000468451 4 6 0.000469269 -0.000079326 0.000464006 5 1 0.000026596 -0.000008936 0.000025569 6 1 0.000050028 -0.000005337 0.000047878 7 1 0.000051738 -0.000000413 0.000054476 8 1 0.000015676 -0.000006975 0.000016831 9 16 -0.001377786 0.000119328 -0.001432189 10 8 -0.000147457 0.000222118 0.000028884 11 8 -0.001071941 0.000137005 -0.001143072 12 6 0.000299538 -0.000044718 0.000273752 13 6 0.000237535 -0.000051559 0.000244741 14 6 0.000165515 -0.000003449 0.000127761 15 1 -0.000002241 -0.000002938 -0.000000939 16 1 0.000018179 0.000001043 0.000012964 17 6 0.000155888 -0.000042132 0.000179164 18 1 0.000011052 -0.000001898 0.000013013 19 1 0.000009314 -0.000004373 0.000012321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432189 RMS 0.000379230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005036231 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 8.18711 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452060 -0.379785 1.844525 2 6 0 0.084323 0.795365 1.459206 3 6 0 1.112657 -1.654507 0.480410 4 6 0 0.073091 -1.641240 1.337061 5 1 0 -1.291392 -0.429497 2.539108 6 1 0 -0.410039 -2.557162 1.673372 7 1 0 1.507864 -2.589085 0.079567 8 1 0 -0.296724 1.744424 1.838870 9 16 0 -1.570432 0.365650 -1.005286 10 8 0 -2.790189 0.608437 -0.340329 11 8 0 -0.967030 -0.727666 -1.658641 12 6 0 1.769352 -0.417034 0.021129 13 6 0 1.227397 0.870723 0.532124 14 6 0 2.807861 -0.481695 -0.828578 15 1 0 3.331404 0.385255 -1.204161 16 1 0 3.202582 -1.411461 -1.212256 17 6 0 1.732857 2.064874 0.180346 18 1 0 2.569576 2.186174 -0.491879 19 1 0 1.349392 3.004798 0.547627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439690 1.347117 0.000000 5 H 1.090594 2.135197 3.393868 2.185189 0.000000 6 H 2.184497 3.395540 2.134606 1.088775 2.460333 7 H 3.440550 3.922292 1.091009 2.130323 4.306855 8 H 2.129888 1.090896 3.922308 3.442571 2.491110 9 S 3.150850 2.999432 3.672506 3.495049 3.643192 10 O 3.349182 3.396482 4.585492 4.009122 3.408057 11 O 3.557863 3.625732 3.124047 3.300106 4.220806 12 C 2.874166 2.525332 1.474289 2.471368 3.963399 13 C 2.471182 1.473695 2.528365 2.879289 3.473162 14 C 4.216983 3.779219 2.441855 3.676072 5.305460 15 H 4.918778 4.219627 3.452717 4.602293 6.003843 16 H 4.874903 4.661581 2.700366 4.042961 5.935722 17 C 3.676916 2.442294 3.782655 4.222332 4.575120 18 H 4.601436 3.452183 4.221232 4.922048 5.561986 19 H 4.047540 2.704251 4.665800 4.882399 4.768031 6 7 8 9 10 6 H 0.000000 7 H 2.493909 0.000000 8 H 4.306259 5.013081 0.000000 9 S 4.130926 4.402644 3.407723 0.000000 10 O 4.443098 5.373427 3.500963 1.410291 0.000000 11 O 3.841823 3.551246 4.335103 1.409364 2.616682 12 C 3.472722 2.188515 3.499250 3.580542 4.687393 13 C 3.966615 3.500535 2.189493 3.232116 4.119583 14 C 4.574079 2.637388 4.659327 4.463034 5.724066 15 H 5.562051 3.717520 4.926529 4.905908 6.186268 16 H 4.763456 2.434682 5.613744 5.097316 6.383851 17 C 5.308892 4.660484 2.640566 3.899333 4.780194 18 H 6.005468 4.925128 3.720647 4.551655 5.589213 19 H 5.941237 5.615668 2.442448 4.231078 4.864889 11 12 13 14 15 11 O 0.000000 12 C 3.225818 0.000000 13 C 3.488525 1.487666 0.000000 14 C 3.872894 1.343385 2.485641 0.000000 15 H 4.463370 2.141264 2.770778 1.080168 0.000000 16 H 4.248823 2.136416 3.486056 1.080500 1.801347 17 C 4.297619 2.487277 1.343589 2.942545 2.700617 18 H 4.728570 2.771322 2.140196 2.699568 2.081114 19 H 4.915762 3.487478 2.137615 4.022027 3.722786 16 17 18 19 16 H 0.000000 17 C 4.022976 0.000000 18 H 3.723254 1.080139 0.000000 19 H 5.102436 1.079537 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575724 0.7769532 0.7589571 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 335.0501130604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115055984630E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320835 -0.000082842 0.000317375 2 6 0.000249458 -0.000062781 0.000260224 3 6 0.000432999 -0.000053827 0.000410112 4 6 0.000428981 -0.000069766 0.000422062 5 1 0.000025954 -0.000008057 0.000025462 6 1 0.000045622 -0.000004548 0.000043203 7 1 0.000044979 -0.000000566 0.000046078 8 1 0.000015329 -0.000006299 0.000016611 9 16 -0.001298955 0.000117685 -0.001353857 10 8 -0.000121668 0.000193066 0.000021477 11 8 -0.000985586 0.000103890 -0.001020973 12 6 0.000271272 -0.000037432 0.000246497 13 6 0.000221672 -0.000044466 0.000227892 14 6 0.000158614 -0.000001644 0.000124295 15 1 -0.000000128 -0.000002281 0.000000869 16 1 0.000016923 0.000001055 0.000012170 17 6 0.000152938 -0.000035936 0.000174919 18 1 0.000010844 -0.000001527 0.000012672 19 1 0.000009919 -0.000003723 0.000012912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353857 RMS 0.000351112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005478036 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 8.49035 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444863 -0.381410 1.851662 2 6 0 0.089951 0.793932 1.465121 3 6 0 1.121918 -1.655659 0.489323 4 6 0 0.082583 -1.642766 1.346182 5 1 0 -1.284320 -0.431537 2.545993 6 1 0 -0.398372 -2.559017 1.684747 7 1 0 1.519534 -2.590259 0.090969 8 1 0 -0.292576 1.742922 1.843374 9 16 0 -1.580913 0.366602 -1.016858 10 8 0 -2.793045 0.611796 -0.339469 11 8 0 -0.983158 -0.726309 -1.675414 12 6 0 1.775172 -0.417738 0.026586 13 6 0 1.232272 0.869740 0.537219 14 6 0 2.811503 -0.481751 -0.825841 15 1 0 3.332327 0.385617 -1.204222 16 1 0 3.207040 -1.411337 -1.209088 17 6 0 1.736337 2.064144 0.184297 18 1 0 2.572525 2.185844 -0.488504 19 1 0 1.352156 3.003914 0.551225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436079 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 1.090549 2.135106 3.393869 2.185188 0.000000 6 H 2.184489 3.395432 2.134567 1.088788 2.460248 7 H 3.440626 3.922340 1.090991 2.130289 4.306834 8 H 2.129799 1.090864 3.922321 3.442503 2.491084 9 S 3.174671 3.022352 3.696405 3.519763 3.663182 10 O 3.361766 3.406080 4.599476 4.024140 3.419165 11 O 3.584547 3.650432 3.159291 3.332527 4.242389 12 C 2.874156 2.525370 1.474217 2.471211 3.963343 13 C 2.471015 1.473651 2.528263 2.879043 3.473000 14 C 4.216990 3.779248 2.441805 3.675955 5.305426 15 H 4.918731 4.219611 3.452652 4.602144 6.003772 16 H 4.874970 4.661636 2.700375 4.042919 5.935735 17 C 3.676747 2.442240 3.782524 4.222091 4.574975 18 H 4.601282 3.452136 4.221084 4.921802 5.561844 19 H 4.047324 2.704143 4.665669 4.882152 4.767853 6 7 8 9 10 6 H 0.000000 7 H 2.493886 0.000000 8 H 4.306162 5.013095 0.000000 9 S 4.154072 4.425277 3.425638 0.000000 10 O 4.459368 5.388578 3.506650 1.410049 0.000000 11 O 3.871882 3.585790 4.353834 1.409064 2.617434 12 C 3.472588 2.188458 3.499249 3.601009 4.697077 13 C 3.966383 3.500465 2.189440 3.253047 4.127747 14 C 4.573990 2.637334 4.659311 4.477667 5.730912 15 H 5.561935 3.717469 4.926463 4.916848 6.190245 16 H 4.763449 2.434683 5.613750 5.111018 6.391425 17 C 5.308667 4.660384 2.640494 3.915171 4.785284 18 H 6.005244 4.925012 3.720570 4.565068 5.593673 19 H 5.940995 5.615570 2.442313 4.244667 4.868085 11 12 13 14 15 11 O 0.000000 12 C 3.255826 0.000000 13 C 3.514434 1.487644 0.000000 14 C 3.896284 1.343395 2.485644 0.000000 15 H 4.481273 2.141261 2.770780 1.080165 0.000000 16 H 4.271356 2.136440 3.486059 1.080490 1.801323 17 C 4.317500 2.487190 1.343591 2.942437 2.700485 18 H 4.746817 2.771232 2.140214 2.699438 2.080953 19 H 4.932157 3.487390 2.137585 4.021923 3.722654 16 17 18 19 16 H 0.000000 17 C 4.022867 0.000000 18 H 3.723112 1.080131 0.000000 19 H 5.102327 1.079537 1.799883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518573 0.7709801 0.7536815 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 334.5994518332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000482 -0.000086 0.000470 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116821608990E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-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 0.000305075 -0.000073351 0.000303686 2 6 0.000239931 -0.000055389 0.000251481 3 6 0.000382542 -0.000044694 0.000358480 4 6 0.000390312 -0.000060734 0.000381988 5 1 0.000025280 -0.000007192 0.000025294 6 1 0.000041220 -0.000003925 0.000038652 7 1 0.000038921 -0.000000715 0.000038756 8 1 0.000015482 -0.000005529 0.000017080 9 16 -0.001226576 0.000113813 -0.001281190 10 8 -0.000097109 0.000167302 0.000013825 11 8 -0.000906195 0.000073570 -0.000913173 12 6 0.000246145 -0.000030725 0.000222845 13 6 0.000208285 -0.000037821 0.000214359 14 6 0.000150561 0.000000433 0.000119728 15 1 0.000001559 -0.000001625 0.000002292 16 1 0.000015548 0.000001087 0.000011216 17 6 0.000148430 -0.000030199 0.000169402 18 1 0.000010284 -0.000001182 0.000012008 19 1 0.000010304 -0.000003125 0.000013271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281190 RMS 0.000325791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006073966 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 8.79360 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437435 -0.382969 1.859076 2 6 0 0.095855 0.792567 1.471367 3 6 0 1.130782 -1.656691 0.497752 4 6 0 0.091920 -1.644192 1.355122 5 1 0 -1.276833 -0.433520 2.553378 6 1 0 -0.387002 -2.560754 1.695758 7 1 0 1.530403 -2.591265 0.101395 8 1 0 -0.287958 1.741467 1.848445 9 16 0 -1.591582 0.367554 -1.028790 10 8 0 -2.795757 0.615002 -0.338630 11 8 0 -0.999258 -0.725327 -1.691687 12 6 0 1.780907 -0.418355 0.031939 13 6 0 1.237257 0.868837 0.542439 14 6 0 2.815230 -0.481749 -0.822984 15 1 0 3.333623 0.386002 -1.203807 16 1 0 3.211459 -1.411148 -1.205942 17 6 0 1.739983 2.063486 0.188435 18 1 0 2.575527 2.185585 -0.485079 19 1 0 1.355248 3.003093 0.555203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436160 2.831583 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 1.090505 2.135019 3.393870 2.185183 0.000000 6 H 2.184482 3.395329 2.134529 1.088800 2.460169 7 H 3.440697 3.922380 1.090974 2.130261 4.306815 8 H 2.129715 1.090830 3.922330 3.442435 2.491059 9 S 3.199236 3.046123 3.720103 3.544620 3.684116 10 O 3.374544 3.415998 4.612791 4.038741 3.430779 11 O 3.611200 3.675348 3.193455 3.364227 4.264126 12 C 2.874147 2.525408 1.474151 2.471066 3.963288 13 C 2.470859 1.473609 2.528166 2.878813 3.472846 14 C 4.216993 3.779277 2.441761 3.675845 5.305387 15 H 4.918683 4.219597 3.452594 4.602004 6.003696 16 H 4.875030 4.661688 2.700386 4.042881 5.935740 17 C 3.676592 2.442193 3.782396 4.221865 4.574841 18 H 4.601138 3.452095 4.220940 4.921569 5.561710 19 H 4.047124 2.704044 4.665541 4.881918 4.767689 6 7 8 9 10 6 H 0.000000 7 H 2.493865 0.000000 8 H 4.306069 5.013101 0.000000 9 S 4.177219 4.447327 3.444641 0.000000 10 O 4.475071 5.402724 3.513016 1.409819 0.000000 11 O 3.901080 3.618846 4.373049 1.408783 2.618139 12 C 3.472462 2.188405 3.499246 3.621668 4.706485 13 C 3.966164 3.500394 2.189387 3.274504 4.135930 14 C 4.573906 2.637294 4.659291 4.492623 5.737651 15 H 5.561825 3.717428 4.926396 4.928348 6.194375 16 H 4.763442 2.434699 5.613749 5.124878 6.398763 17 C 5.308453 4.660280 2.640430 3.931558 4.790495 18 H 6.005028 4.924889 3.720500 4.578827 5.598113 19 H 5.940765 5.615466 2.442191 4.258979 4.871628 11 12 13 14 15 11 O 0.000000 12 C 3.285489 0.000000 13 C 3.540434 1.487624 0.000000 14 C 3.919731 1.343405 2.485651 0.000000 15 H 4.499660 2.141258 2.770786 1.080161 0.000000 16 H 4.293767 2.136462 3.486064 1.080480 1.801299 17 C 4.337716 2.487106 1.343592 2.942337 2.700367 18 H 4.765333 2.771143 2.140231 2.699316 2.080812 19 H 4.949073 3.487304 2.137553 4.021824 3.722533 16 17 18 19 16 H 0.000000 17 C 4.022762 0.000000 18 H 3.722975 1.080123 0.000000 19 H 5.102223 1.079537 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462322 0.7650680 0.7483422 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 334.1522802597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118449809057E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290327 -0.000064419 0.000291512 2 6 0.000233439 -0.000048297 0.000246394 3 6 0.000336732 -0.000036571 0.000312601 4 6 0.000353745 -0.000052269 0.000344383 5 1 0.000024637 -0.000006363 0.000025119 6 1 0.000036932 -0.000003441 0.000034331 7 1 0.000033449 -0.000000847 0.000032332 8 1 0.000015976 -0.000004701 0.000018004 9 16 -0.001159947 0.000107833 -0.001213601 10 8 -0.000073699 0.000144529 0.000006076 11 8 -0.000833955 0.000046200 -0.000818798 12 6 0.000223613 -0.000024521 0.000202190 13 6 0.000196802 -0.000031599 0.000203395 14 6 0.000141926 0.000002641 0.000114634 15 1 0.000002926 -0.000000982 0.000003429 16 1 0.000014127 0.000001131 0.000010193 17 6 0.000142951 -0.000024882 0.000163182 18 1 0.000009475 -0.000000864 0.000011154 19 1 0.000010541 -0.000002579 0.000013470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213601 RMS 0.000303060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006822271 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.09684 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429780 -0.384445 1.866781 2 6 0 0.102090 0.791282 1.478026 3 6 0 1.139210 -1.657595 0.505676 4 6 0 0.101043 -1.645503 1.363832 5 1 0 -1.268928 -0.435426 2.561285 6 1 0 -0.376031 -2.562355 1.706309 7 1 0 1.540416 -2.592101 0.110810 8 1 0 -0.282749 1.740071 1.854237 9 16 0 -1.602422 0.368480 -1.041074 10 8 0 -2.798298 0.618055 -0.337822 11 8 0 -1.015304 -0.724741 -1.707474 12 6 0 1.786546 -0.418877 0.037194 13 6 0 1.242363 0.868023 0.547812 14 6 0 2.819014 -0.481678 -0.820027 15 1 0 3.335275 0.386424 -1.202928 16 1 0 3.215785 -1.410883 -1.202867 17 6 0 1.743767 2.062911 0.192738 18 1 0 2.578509 2.185410 -0.481685 19 1 0 1.358650 3.002347 0.559544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436237 2.831622 0.000000 4 C 1.457737 2.439459 1.346986 0.000000 5 H 1.090460 2.134936 3.393871 2.185177 0.000000 6 H 2.184475 3.395231 2.134494 1.088810 2.460097 7 H 3.440763 3.922415 1.090956 2.130236 4.306795 8 H 2.129635 1.090796 3.922336 3.442369 2.491034 9 S 3.224533 3.070828 3.743524 3.569523 3.706005 10 O 3.387500 3.426304 4.625370 4.052838 3.442908 11 O 3.637849 3.700582 3.226482 3.395137 4.286063 12 C 2.874139 2.525445 1.474090 2.470931 3.963235 13 C 2.470713 1.473570 2.528075 2.878596 3.472699 14 C 4.216996 3.779306 2.441723 3.675744 5.305345 15 H 4.918637 4.219586 3.452541 4.601874 6.003617 16 H 4.875086 4.661739 2.700398 4.042847 5.935740 17 C 3.676450 2.442153 3.782273 4.221651 4.574717 18 H 4.601006 3.452059 4.220800 4.921348 5.561584 19 H 4.046939 2.703953 4.665417 4.881696 4.767538 6 7 8 9 10 6 H 0.000000 7 H 2.493846 0.000000 8 H 4.305979 5.013101 0.000000 9 S 4.200232 4.468703 3.464913 0.000000 10 O 4.490084 5.415792 3.520231 1.409599 0.000000 11 O 3.929301 3.650328 4.392917 1.408521 2.618800 12 C 3.472345 2.188356 3.499240 3.642485 4.715576 13 C 3.965956 3.500324 2.189333 3.296499 4.144125 14 C 4.573828 2.637263 4.659270 4.507852 5.744226 15 H 5.561721 3.717397 4.926329 4.940382 6.198611 16 H 4.763437 2.434725 5.613745 5.138816 6.405785 17 C 5.308251 4.660172 2.640373 3.948464 4.795775 18 H 6.004822 4.924764 3.720438 4.592857 5.602441 19 H 5.940546 5.615358 2.442081 4.274012 4.875482 11 12 13 14 15 11 O 0.000000 12 C 3.314783 0.000000 13 C 3.566550 1.487608 0.000000 14 C 3.943177 1.343415 2.485660 0.000000 15 H 4.518495 2.141255 2.770796 1.080157 0.000000 16 H 4.315963 2.136481 3.486070 1.080470 1.801275 17 C 4.358244 2.487026 1.343593 2.942242 2.700258 18 H 4.784039 2.771056 2.140247 2.699199 2.080682 19 H 4.966509 3.487221 2.137521 4.021729 3.722419 16 17 18 19 16 H 0.000000 17 C 4.022661 0.000000 18 H 3.722841 1.080114 0.000000 19 H 5.102121 1.079537 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3406837 0.7592215 0.7429592 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 333.7088946029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119955661146E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276774 -0.000056113 0.000280846 2 6 0.000229084 -0.000041534 0.000243779 3 6 0.000295022 -0.000029312 0.000271682 4 6 0.000319576 -0.000044355 0.000309606 5 1 0.000024069 -0.000005585 0.000024965 6 1 0.000032839 -0.000003056 0.000030306 7 1 0.000028472 -0.000000931 0.000026675 8 1 0.000016693 -0.000003872 0.000019183 9 16 -0.001098328 0.000099923 -0.001150474 10 8 -0.000051431 0.000124481 -0.000001619 11 8 -0.000768814 0.000021842 -0.000736765 12 6 0.000203242 -0.000018782 0.000184035 13 6 0.000186755 -0.000025784 0.000194377 14 6 0.000133151 0.000004876 0.000109417 15 1 0.000004057 -0.000000368 0.000004362 16 1 0.000012712 0.000001192 0.000009167 17 6 0.000136952 -0.000019960 0.000156682 18 1 0.000008494 -0.000000574 0.000010220 19 1 0.000010683 -0.000002087 0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150474 RMS 0.000282682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007709289 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.40008 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421902 -0.385822 1.874792 2 6 0 0.108698 0.790090 1.485159 3 6 0 1.147160 -1.658365 0.513069 4 6 0 0.109898 -1.646685 1.372272 5 1 0 -1.260597 -0.437234 2.569743 6 1 0 -0.365546 -2.563806 1.716322 7 1 0 1.549514 -2.592766 0.119175 8 1 0 -0.276855 1.738747 1.860872 9 16 0 -1.613409 0.369352 -1.053690 10 8 0 -2.800635 0.620955 -0.337053 11 8 0 -1.031277 -0.724565 -1.722801 12 6 0 1.792072 -0.419296 0.042350 13 6 0 1.247596 0.867308 0.553360 14 6 0 2.822830 -0.481530 -0.816982 15 1 0 3.337271 0.386893 -1.201586 16 1 0 3.219970 -1.410534 -1.199898 17 6 0 1.747665 2.062430 0.197184 18 1 0 2.581409 2.185327 -0.478386 19 1 0 1.362349 3.001687 0.564237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457777 2.439389 1.346951 0.000000 5 H 1.090416 2.134857 3.393871 2.185169 0.000000 6 H 2.184468 3.395138 2.134460 1.088819 2.460031 7 H 3.440826 3.922446 1.090939 2.130215 4.306777 8 H 2.129560 1.090762 3.922342 3.442305 2.491012 9 S 3.250536 3.096519 3.766578 3.594369 3.728850 10 O 3.400622 3.437045 4.637143 4.066349 3.455567 11 O 3.664528 3.726222 3.258326 3.425211 4.308257 12 C 2.874134 2.525482 1.474035 2.470807 3.963183 13 C 2.470576 1.473534 2.527991 2.878392 3.472559 14 C 4.217001 3.779336 2.441689 3.675652 5.305303 15 H 4.918595 4.219580 3.452493 4.601752 6.003540 16 H 4.875139 4.661790 2.700410 4.042817 5.935737 17 C 3.676320 2.442118 3.782156 4.221451 4.574603 18 H 4.600884 3.452027 4.220666 4.921140 5.561468 19 H 4.046768 2.703867 4.665299 4.881487 4.767398 6 7 8 9 10 6 H 0.000000 7 H 2.493827 0.000000 8 H 4.305894 5.013097 0.000000 9 S 4.222978 4.489303 3.486587 0.000000 10 O 4.504299 5.427702 3.528427 1.409389 0.000000 11 O 3.956459 3.680154 4.413590 1.408276 2.619418 12 C 3.472235 2.188312 3.499233 3.663410 4.724302 13 C 3.965760 3.500256 2.189279 3.319024 4.152313 14 C 4.573756 2.637241 4.659246 4.523300 5.750579 15 H 5.561624 3.717372 4.926263 4.952920 6.202910 16 H 4.763433 2.434758 5.613739 5.152758 6.412420 17 C 5.308059 4.660064 2.640323 3.965857 4.801072 18 H 6.004627 4.924638 3.720381 4.607085 5.606570 19 H 5.940339 5.615249 2.441981 4.289757 4.879615 11 12 13 14 15 11 O 0.000000 12 C 3.343688 0.000000 13 C 3.592803 1.487594 0.000000 14 C 3.966574 1.343423 2.485671 0.000000 15 H 4.537755 2.141252 2.770808 1.080152 0.000000 16 H 4.337866 2.136498 3.486077 1.080459 1.801251 17 C 4.379064 2.486948 1.343594 2.942149 2.700154 18 H 4.802868 2.770971 2.140263 2.699084 2.080556 19 H 4.984470 3.487141 2.137489 4.021637 3.722310 16 17 18 19 16 H 0.000000 17 C 4.022561 0.000000 18 H 3.722708 1.080105 0.000000 19 H 5.102021 1.079537 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352010 0.7534466 0.7375528 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 333.2696718653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000491 -0.000060 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121352937393E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264438 -0.000048470 0.000271505 2 6 0.000226119 -0.000035147 0.000242652 3 6 0.000256994 -0.000022797 0.000235125 4 6 0.000287929 -0.000036952 0.000277765 5 1 0.000023599 -0.000004874 0.000024824 6 1 0.000028995 -0.000002727 0.000026610 7 1 0.000023916 -0.000000933 0.000021689 8 1 0.000017545 -0.000003104 0.000020449 9 16 -0.001041020 0.000090321 -0.001091059 10 8 -0.000030277 0.000106901 -0.000009182 11 8 -0.000710521 0.000000480 -0.000665859 12 6 0.000184707 -0.000013485 0.000167984 13 6 0.000177772 -0.000020373 0.000186792 14 6 0.000124553 0.000007071 0.000104336 15 1 0.000004999 0.000000197 0.000005145 16 1 0.000011343 0.000001276 0.000008189 17 6 0.000130744 -0.000015418 0.000150180 18 1 0.000007400 -0.000000314 0.000009296 19 1 0.000010766 -0.000001654 0.000013558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091059 RMS 0.000264390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008719259 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.70331 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413806 -0.387084 1.883119 2 6 0 0.115707 0.789003 1.492811 3 6 0 1.154591 -1.658994 0.519908 4 6 0 0.118441 -1.647727 1.380410 5 1 0 -1.251832 -0.438928 2.578774 6 1 0 -0.355620 -2.565093 1.725738 7 1 0 1.557641 -2.593259 0.126450 8 1 0 -0.270204 1.737508 1.868439 9 16 0 -1.624512 0.370138 -1.066607 10 8 0 -2.802738 0.623707 -0.336332 11 8 0 -1.047163 -0.724806 -1.737702 12 6 0 1.797467 -0.419606 0.047405 13 6 0 1.252956 0.866701 0.559093 14 6 0 2.826655 -0.481296 -0.813859 15 1 0 3.339604 0.387418 -1.199780 16 1 0 3.223975 -1.410093 -1.197061 17 6 0 1.751657 2.062050 0.201759 18 1 0 2.584178 2.185344 -0.475230 19 1 0 1.366333 3.001124 0.569272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.436384 2.831697 0.000000 4 C 1.457815 2.439323 1.346921 0.000000 5 H 1.090373 2.134782 3.393871 2.185160 0.000000 6 H 2.184463 3.395050 2.134427 1.088828 2.459969 7 H 3.440886 3.922476 1.090922 2.130197 4.306760 8 H 2.129491 1.090727 3.922347 3.442243 2.490992 9 S 3.277206 3.123208 3.789171 3.619055 3.752637 10 O 3.413892 3.448247 4.648045 4.079204 3.468767 11 O 3.691279 3.752346 3.288955 3.454423 4.330772 12 C 2.874132 2.525521 1.473985 2.470691 3.963134 13 C 2.470448 1.473500 2.527913 2.878200 3.472426 14 C 4.217008 3.779369 2.441660 3.675568 5.305263 15 H 4.918557 4.219577 3.452450 4.601639 6.003466 16 H 4.875193 4.661842 2.700423 4.042792 5.935734 17 C 3.676201 2.442088 3.782045 4.221262 4.574498 18 H 4.600772 3.452000 4.220539 4.920944 5.561359 19 H 4.046608 2.703787 4.665186 4.881290 4.767268 6 7 8 9 10 6 H 0.000000 7 H 2.493809 0.000000 8 H 4.305815 5.013092 0.000000 9 S 4.245334 4.509014 3.509750 0.000000 10 O 4.517629 5.438377 3.537696 1.409190 0.000000 11 O 3.982500 3.708259 4.435190 1.408049 2.619994 12 C 3.472133 2.188271 3.499225 3.684381 4.732615 13 C 3.965575 3.500191 2.189225 3.342050 4.160467 14 C 4.573690 2.637226 4.659223 4.538911 5.756660 15 H 5.561534 3.717352 4.926199 4.965932 6.207233 16 H 4.763431 2.434796 5.613731 5.166631 6.418604 17 C 5.307879 4.659958 2.640278 3.983696 4.806338 18 H 6.004442 4.924514 3.720328 4.621446 5.610424 19 H 5.940143 5.615140 2.441887 4.306198 4.883992 11 12 13 14 15 11 O 0.000000 12 C 3.372191 0.000000 13 C 3.619214 1.487583 0.000000 14 C 3.989893 1.343432 2.485684 0.000000 15 H 4.557425 2.141248 2.770821 1.080146 0.000000 16 H 4.359419 2.136512 3.486085 1.080449 1.801228 17 C 4.400166 2.486873 1.343595 2.942059 2.700052 18 H 4.821767 2.770889 2.140280 2.698970 2.080428 19 H 5.002963 3.487063 2.137456 4.021547 3.722204 16 17 18 19 16 H 0.000000 17 C 4.022461 0.000000 18 H 3.722573 1.080096 0.000000 19 H 5.101921 1.079537 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297765 0.7477502 0.7321425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350504983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000491 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122653927843E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253215 -0.000041516 0.000263165 2 6 0.000223912 -0.000029189 0.000242194 3 6 0.000222329 -0.000016928 0.000202433 4 6 0.000258807 -0.000030004 0.000248827 5 1 0.000023229 -0.000004240 0.000024664 6 1 0.000025430 -0.000002410 0.000023249 7 1 0.000019730 -0.000000809 0.000017311 8 1 0.000018465 -0.000002459 0.000021666 9 16 -0.000987208 0.000079293 -0.001034548 10 8 -0.000010329 0.000091573 -0.000016512 11 8 -0.000658664 -0.000017972 -0.000604805 12 6 0.000167759 -0.000008628 0.000153711 13 6 0.000169559 -0.000015363 0.000180219 14 6 0.000116343 0.000009182 0.000099532 15 1 0.000005790 0.000000692 0.000005824 16 1 0.000010044 0.000001391 0.000007284 17 6 0.000124543 -0.000011244 0.000143844 18 1 0.000006233 -0.000000086 0.000008448 19 1 0.000010814 -0.000001282 0.000013493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034548 RMS 0.000247895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009819777 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.00655 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405497 -0.388220 1.891765 2 6 0 0.123129 0.788031 1.501005 3 6 0 1.161468 -1.659474 0.526173 4 6 0 0.126634 -1.648619 1.388219 5 1 0 -1.242632 -0.440493 2.588394 6 1 0 -0.346308 -2.566207 1.734516 7 1 0 1.564750 -2.593575 0.132608 8 1 0 -0.262754 1.736365 1.876992 9 16 0 -1.635697 0.370810 -1.079784 10 8 0 -2.804579 0.626318 -0.335665 11 8 0 -1.062959 -0.725463 -1.752219 12 6 0 1.802714 -0.419799 0.052353 13 6 0 1.258436 0.866208 0.565017 14 6 0 2.830475 -0.480972 -0.810663 15 1 0 3.342269 0.388005 -1.197508 16 1 0 3.227775 -1.409555 -1.194370 17 6 0 1.755722 2.061779 0.206449 18 1 0 2.586777 2.185469 -0.472252 19 1 0 1.370588 3.000665 0.574639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 1.090329 2.134710 3.393872 2.185149 0.000000 6 H 2.184458 3.394968 2.134396 1.088836 2.459911 7 H 3.440944 3.922504 1.090905 2.130182 4.306743 8 H 2.129426 1.090692 3.922352 3.442185 2.490976 9 S 3.304485 3.150875 3.811205 3.643480 3.777333 10 O 3.427290 3.459910 4.658018 4.091348 3.482511 11 O 3.718146 3.779012 3.318361 3.482772 4.353667 12 C 2.874132 2.525560 1.473939 2.470583 3.963088 13 C 2.470329 1.473468 2.527841 2.878019 3.472299 14 C 4.217017 3.779404 2.441635 3.675491 5.305226 15 H 4.918525 4.219580 3.452411 4.601536 6.003397 16 H 4.875246 4.661895 2.700436 4.042771 5.935733 17 C 3.676092 2.442062 3.781942 4.221085 4.574401 18 H 4.600669 3.451976 4.220420 4.920761 5.561259 19 H 4.046460 2.703712 4.665080 4.881104 4.767147 6 7 8 9 10 6 H 0.000000 7 H 2.493792 0.000000 8 H 4.305741 5.013086 0.000000 9 S 4.267186 4.527730 3.534436 0.000000 10 O 4.530006 5.447754 3.548088 1.409000 0.000000 11 O 4.007399 3.734605 4.457813 1.407840 2.620530 12 C 3.472036 2.188234 3.499216 3.705330 4.740471 13 C 3.965401 3.500129 2.189171 3.365530 4.168556 14 C 4.573630 2.637217 4.659199 4.554630 5.762425 15 H 5.561450 3.717338 4.926136 4.979388 6.211546 16 H 4.763432 2.434836 5.613722 5.180366 6.424286 17 C 5.307708 4.659854 2.640238 4.001937 4.811526 18 H 6.004268 4.924394 3.720278 4.635879 5.613941 19 H 5.939959 5.615034 2.441799 4.323310 4.888578 11 12 13 14 15 11 O 0.000000 12 C 3.400293 0.000000 13 C 3.645802 1.487575 0.000000 14 C 4.013119 1.343439 2.485698 0.000000 15 H 4.577504 2.141244 2.770836 1.080140 0.000000 16 H 4.380590 2.136524 3.486092 1.080438 1.801206 17 C 4.421545 2.486801 1.343597 2.941970 2.699952 18 H 4.840703 2.770809 2.140296 2.698854 2.080298 19 H 5.021997 3.486989 2.137423 4.021458 3.722099 16 17 18 19 16 H 0.000000 17 C 4.022362 0.000000 18 H 3.722436 1.080087 0.000000 19 H 5.101821 1.079537 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244070 0.7421397 0.7267465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4054944787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123869287936E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242907 -0.000035275 0.000255419 2 6 0.000221935 -0.000023703 0.000241717 3 6 0.000190790 -0.000011621 0.000173225 4 6 0.000232104 -0.000023449 0.000222622 5 1 0.000022950 -0.000003693 0.000024444 6 1 0.000022158 -0.000002068 0.000020215 7 1 0.000015875 -0.000000524 0.000013498 8 1 0.000019400 -0.000001985 0.000022726 9 16 -0.000936065 0.000067114 -0.000980058 10 8 0.000008308 0.000078292 -0.000023553 11 8 -0.000612725 -0.000033640 -0.000552312 12 6 0.000152218 -0.000004213 0.000140951 13 6 0.000161873 -0.000010757 0.000174310 14 6 0.000108648 0.000011171 0.000095061 15 1 0.000006444 0.000001096 0.000006424 16 1 0.000008831 0.000001542 0.000006471 17 6 0.000118480 -0.000007423 0.000137757 18 1 0.000005028 0.000000111 0.000007720 19 1 0.000010838 -0.000000974 0.000013364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980058 RMS 0.000232892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010981298 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.30978 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396989 -0.389221 1.900723 2 6 0 0.130964 0.787181 1.509743 3 6 0 1.167766 -1.659801 0.531853 4 6 0 0.134450 -1.649353 1.395684 5 1 0 -1.233001 -0.441919 2.598601 6 1 0 -0.337648 -2.567139 1.742630 7 1 0 1.570810 -2.593713 0.137639 8 1 0 -0.254487 1.735326 1.886548 9 16 0 -1.646927 0.371338 -1.093171 10 8 0 -2.806132 0.628797 -0.335059 11 8 0 -1.078672 -0.726530 -1.766404 12 6 0 1.807799 -0.419871 0.057191 13 6 0 1.264027 0.865836 0.571126 14 6 0 2.834277 -0.480551 -0.807396 15 1 0 3.345261 0.388660 -1.194768 16 1 0 3.231353 -1.408917 -1.191833 17 6 0 1.759847 2.061622 0.211243 18 1 0 2.589184 2.185706 -0.469469 19 1 0 1.375103 3.000318 0.580328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436523 2.831775 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 1.090287 2.134642 3.393872 2.185138 0.000000 6 H 2.184454 3.394892 2.134366 1.088843 2.459858 7 H 3.441001 3.922533 1.090889 2.130170 4.306728 8 H 2.129368 1.090658 3.922358 3.442132 2.490964 9 S 3.332296 3.179463 3.832587 3.667546 3.802882 10 O 3.440793 3.472019 4.667021 4.102738 3.496790 11 O 3.745169 3.806268 3.346560 3.510280 4.376996 12 C 2.874134 2.525600 1.473897 2.470484 3.963044 13 C 2.470217 1.473438 2.527776 2.877849 3.472179 14 C 4.217029 3.779441 2.441613 3.675422 5.305191 15 H 4.918496 4.219586 3.452375 4.601440 6.003332 16 H 4.875300 4.661949 2.700449 4.042754 5.935733 17 C 3.675992 2.442041 3.781844 4.220918 4.574312 18 H 4.600575 3.451956 4.220308 4.920589 5.561166 19 H 4.046323 2.703640 4.664981 4.880928 4.767035 6 7 8 9 10 6 H 0.000000 7 H 2.493776 0.000000 8 H 4.305674 5.013080 0.000000 9 S 4.288430 4.545355 3.560629 0.000000 10 O 4.541389 5.455789 3.559612 1.408821 0.000000 11 O 4.031163 3.759189 4.481526 1.407647 2.621026 12 C 3.471946 2.188201 3.499207 3.726188 4.747834 13 C 3.965237 3.500072 2.189118 3.389405 4.176549 14 C 4.573575 2.637213 4.659175 4.570401 5.767839 15 H 5.561374 3.717329 4.926074 4.993251 6.215819 16 H 4.763436 2.434879 5.613713 5.193905 6.429430 17 C 5.307548 4.659753 2.640201 4.020531 4.816597 18 H 6.004104 4.924277 3.720232 4.650330 5.617070 19 H 5.939784 5.614931 2.441717 4.341059 4.893339 11 12 13 14 15 11 O 0.000000 12 C 3.428010 0.000000 13 C 3.672589 1.487568 0.000000 14 C 4.036256 1.343447 2.485712 0.000000 15 H 4.597999 2.141241 2.770850 1.080134 0.000000 16 H 4.401374 2.136534 3.486100 1.080428 1.801185 17 C 4.443205 2.486733 1.343599 2.941882 2.699853 18 H 4.859663 2.770733 2.140312 2.698739 2.080164 19 H 5.041582 3.486917 2.137390 4.021370 3.721995 16 17 18 19 16 H 0.000000 17 C 4.022263 0.000000 18 H 3.722298 1.080077 0.000000 19 H 5.101722 1.079537 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3190934 0.7366223 0.7213801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9814477485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.125007942768E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233250 -0.000029746 0.000247833 2 6 0.000219747 -0.000018720 0.000240664 3 6 0.000162189 -0.000006809 0.000147181 4 6 0.000207671 -0.000017243 0.000198916 5 1 0.000022737 -0.000003238 0.000024116 6 1 0.000019177 -0.000001674 0.000017488 7 1 0.000012328 -0.000000052 0.000010217 8 1 0.000020300 -0.000001713 0.000023542 9 16 -0.000886760 0.000054074 -0.000926686 10 8 0.000025506 0.000066867 -0.000030269 11 8 -0.000572116 -0.000046690 -0.000507131 12 6 0.000137944 -0.000000242 0.000129474 13 6 0.000154528 -0.000006554 0.000168765 14 6 0.000101520 0.000013016 0.000090920 15 1 0.000006968 0.000001390 0.000006961 16 1 0.000007717 0.000001731 0.000005757 17 6 0.000112631 -0.000003945 0.000131941 18 1 0.000003815 0.000000281 0.000007136 19 1 0.000010846 -0.000000732 0.000013176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926686 RMS 0.000219074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012178834 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.61301 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388297 -0.390081 1.909980 2 6 0 0.139202 0.786456 1.519011 3 6 0 1.173472 -1.659971 0.536946 4 6 0 0.141869 -1.649923 1.402794 5 1 0 -1.222953 -0.443200 2.609381 6 1 0 -0.329664 -2.567883 1.750071 7 1 0 1.575809 -2.593669 0.141547 8 1 0 -0.245409 1.734396 1.897094 9 16 0 -1.658160 0.371696 -1.106712 10 8 0 -2.807380 0.631159 -0.334523 11 8 0 -1.094322 -0.727995 -1.780313 12 6 0 1.812712 -0.419818 0.061915 13 6 0 1.269721 0.865588 0.577413 14 6 0 2.838055 -0.480032 -0.804060 15 1 0 3.348577 0.389385 -1.191562 16 1 0 3.234703 -1.408176 -1.189445 17 6 0 1.764020 2.061585 0.216135 18 1 0 2.591388 2.186060 -0.466884 19 1 0 1.379863 3.000086 0.586326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436590 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 1.090245 2.134579 3.393873 2.185125 0.000000 6 H 2.184452 3.394821 2.134337 1.088850 2.459808 7 H 3.441056 3.922562 1.090874 2.130160 4.306714 8 H 2.129315 1.090625 3.922366 3.442082 2.490957 9 S 3.360548 3.208887 3.853236 3.691160 3.829204 10 O 3.454372 3.484544 4.675031 4.113353 3.511584 11 O 3.772390 3.834148 3.373598 3.536989 4.400803 12 C 2.874138 2.525641 1.473859 2.470390 3.963003 13 C 2.470114 1.473412 2.527716 2.877689 3.472066 14 C 4.217043 3.779479 2.441595 3.675359 5.305160 15 H 4.918471 4.219593 3.452344 4.601351 6.003270 16 H 4.875354 4.662003 2.700462 4.042742 5.935735 17 C 3.675901 2.442023 3.781752 4.220761 4.574230 18 H 4.600489 3.451939 4.220203 4.920426 5.561080 19 H 4.046193 2.703572 4.664887 4.880761 4.766930 6 7 8 9 10 6 H 0.000000 7 H 2.493760 0.000000 8 H 4.305614 5.013076 0.000000 9 S 4.308971 4.561809 3.588268 0.000000 10 O 4.551755 5.462463 3.572245 1.408652 0.000000 11 O 4.053826 3.782048 4.506367 1.407471 2.621483 12 C 3.471862 2.188171 3.499197 3.746883 4.754677 13 C 3.965082 3.500019 2.189065 3.413604 4.184415 14 C 4.573527 2.637214 4.659150 4.586174 5.772880 15 H 5.561303 3.717324 4.926012 5.007488 6.220030 16 H 4.763442 2.434926 5.613703 5.207197 6.434014 17 C 5.307395 4.659654 2.640167 4.039427 4.821518 18 H 6.003949 4.924165 3.720190 4.664757 5.619780 19 H 5.939618 5.614830 2.441638 4.359403 4.898242 11 12 13 14 15 11 O 0.000000 12 C 3.455376 0.000000 13 C 3.699605 1.487564 0.000000 14 C 4.059329 1.343453 2.485726 0.000000 15 H 4.618931 2.141237 2.770864 1.080128 0.000000 16 H 4.421790 2.136542 3.486108 1.080417 1.801165 17 C 4.465163 2.486667 1.343601 2.941797 2.699757 18 H 4.878654 2.770661 2.140328 2.698626 2.080033 19 H 5.061735 3.486848 2.137356 4.021283 3.721892 16 17 18 19 16 H 0.000000 17 C 4.022164 0.000000 18 H 3.722161 1.080068 0.000000 19 H 5.101624 1.079538 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138407 0.7312040 0.7160556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5632891556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 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) = -0.126077077132E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223964 -0.000024921 0.000240003 2 6 0.000216991 -0.000014253 0.000238596 3 6 0.000136382 -0.000002434 0.000124027 4 6 0.000185310 -0.000011353 0.000177436 5 1 0.000022552 -0.000002875 0.000023636 6 1 0.000016478 -0.000001213 0.000015041 7 1 0.000009074 0.000000614 0.000007436 8 1 0.000021120 -0.000001653 0.000024060 9 16 -0.000838493 0.000040468 -0.000873597 10 8 0.000041105 0.000057118 -0.000036630 11 8 -0.000536217 -0.000057325 -0.000468103 12 6 0.000124831 0.000003288 0.000119089 13 6 0.000147372 -0.000002759 0.000163340 14 6 0.000094967 0.000014698 0.000087069 15 1 0.000007362 0.000001567 0.000007442 16 1 0.000006709 0.000001955 0.000005143 17 6 0.000107032 -0.000000793 0.000126381 18 1 0.000002625 0.000000425 0.000006705 19 1 0.000010837 -0.000000554 0.000012926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873597 RMS 0.000206148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013396593 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.91625 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379439 -0.390797 1.919510 2 6 0 0.147821 0.785859 1.528780 3 6 0 1.178584 -1.659979 0.541459 4 6 0 0.148882 -1.650325 1.409542 5 1 0 -1.212512 -0.444334 2.620700 6 1 0 -0.322363 -2.568434 1.756838 7 1 0 1.579755 -2.593441 0.144360 8 1 0 -0.235545 1.733576 1.908590 9 16 0 -1.669359 0.371859 -1.120342 10 8 0 -2.808308 0.633421 -0.334065 11 8 0 -1.109944 -0.729844 -1.794011 12 6 0 1.817448 -0.419637 0.066524 13 6 0 1.275505 0.865467 0.583866 14 6 0 2.841809 -0.479413 -0.800652 15 1 0 3.352214 0.390180 -1.187895 16 1 0 3.237830 -1.407331 -1.187197 17 6 0 1.768234 2.061670 0.221120 18 1 0 2.593388 2.186534 -0.464485 19 1 0 1.384858 2.999973 0.592622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439100 1.346828 0.000000 5 H 1.090204 2.134519 3.393874 2.185112 0.000000 6 H 2.184451 3.394755 2.134310 1.088858 2.459761 7 H 3.441111 3.922591 1.090860 2.130152 4.306701 8 H 2.129268 1.090593 3.922375 3.442037 2.490955 9 S 3.389135 3.239041 3.873078 3.714235 3.856200 10 O 3.468000 3.497446 4.682044 4.123182 3.526861 11 O 3.799846 3.862676 3.399549 3.562960 4.425122 12 C 2.874143 2.525681 1.473825 2.470303 3.962963 13 C 2.470017 1.473387 2.527662 2.877539 3.471959 14 C 4.217058 3.779515 2.441581 3.675302 5.305130 15 H 4.918448 4.219599 3.452316 4.601269 6.003210 16 H 4.875408 4.662055 2.700477 4.042733 5.935738 17 C 3.675816 2.442009 3.781663 4.220610 4.574154 18 H 4.600410 3.451926 4.220102 4.920272 5.560999 19 H 4.046072 2.703508 4.664796 4.880601 4.766832 6 7 8 9 10 6 H 0.000000 7 H 2.493745 0.000000 8 H 4.305561 5.013073 0.000000 9 S 4.328728 4.577031 3.617254 0.000000 10 O 4.561104 5.467781 3.585937 1.408493 0.000000 11 O 4.075443 3.803257 4.532357 1.407310 2.621903 12 C 3.471783 2.188145 3.499187 3.767351 4.760989 13 C 3.964937 3.499968 2.189013 3.438051 4.192132 14 C 4.573483 2.637222 4.659122 4.601902 5.777536 15 H 5.561238 3.717325 4.925946 5.022061 6.224164 16 H 4.763452 2.434976 5.613690 5.220199 6.438034 17 C 5.307249 4.659557 2.640138 4.058574 4.826267 18 H 6.003799 4.924054 3.720150 4.679124 5.622054 19 H 5.939458 5.614731 2.441565 4.378296 4.903260 11 12 13 14 15 11 O 0.000000 12 C 3.482448 0.000000 13 C 3.726887 1.487561 0.000000 14 C 4.082380 1.343460 2.485740 0.000000 15 H 4.640332 2.141233 2.770877 1.080122 0.000000 16 H 4.441886 2.136549 3.486115 1.080407 1.801147 17 C 4.487450 2.486605 1.343603 2.941715 2.699665 18 H 4.897710 2.770593 2.140345 2.698518 2.079910 19 H 5.082478 3.486782 2.137323 4.021200 3.721794 16 17 18 19 16 H 0.000000 17 C 4.022068 0.000000 18 H 3.722027 1.080058 0.000000 19 H 5.101528 1.079539 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086572 0.7258889 0.7107823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1512966361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 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) = -0.127082224828E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214771 -0.000020770 0.000231581 2 6 0.000213388 -0.000010298 0.000235197 3 6 0.000113228 0.000001551 0.000103513 4 6 0.000164827 -0.000005768 0.000157906 5 1 0.000022364 -0.000002598 0.000022977 6 1 0.000014044 -0.000000683 0.000012848 7 1 0.000006112 0.000001463 0.000005126 8 1 0.000021819 -0.000001795 0.000024246 9 16 -0.000790550 0.000026540 -0.000820124 10 8 0.000054965 0.000048863 -0.000042619 11 8 -0.000504440 -0.000065713 -0.000434133 12 6 0.000112788 0.000006382 0.000109622 13 6 0.000140292 0.000000627 0.000157833 14 6 0.000088967 0.000016204 0.000083453 15 1 0.000007630 0.000001620 0.000007872 16 1 0.000005806 0.000002211 0.000004622 17 6 0.000101693 0.000002051 0.000121046 18 1 0.000001491 0.000000547 0.000006419 19 1 0.000010805 -0.000000432 0.000012616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820124 RMS 0.000193858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014631352 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 11.21948 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370438 -0.391369 1.929281 2 6 0 0.156796 0.785389 1.539009 3 6 0 1.183110 -1.659824 0.545408 4 6 0 0.155487 -1.650558 1.415927 5 1 0 -1.201709 -0.445322 2.632512 6 1 0 -0.315743 -2.568790 1.762941 7 1 0 1.582676 -2.593024 0.146117 8 1 0 -0.224933 1.732865 1.920975 9 16 0 -1.680481 0.371804 -1.133999 10 8 0 -2.808911 0.635602 -0.333693 11 8 0 -1.125584 -0.732059 -1.807564 12 6 0 1.822008 -0.419327 0.071021 13 6 0 1.281370 0.865475 0.590472 14 6 0 2.845542 -0.478693 -0.797169 15 1 0 3.356168 0.391048 -1.183774 16 1 0 3.240746 -1.406380 -1.185074 17 6 0 1.772487 2.061878 0.226199 18 1 0 2.595197 2.187132 -0.462251 19 1 0 1.390076 2.999980 0.599206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436719 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 1.090163 2.134463 3.393875 2.185098 0.000000 6 H 2.184450 3.394695 2.134284 1.088865 2.459717 7 H 3.441164 3.922620 1.090847 2.130147 4.306690 8 H 2.129228 1.090563 3.922386 3.441997 2.490959 9 S 3.417942 3.269802 3.892053 3.736689 3.883751 10 O 3.481648 3.510678 4.688073 4.132233 3.542580 11 O 3.827575 3.891876 3.424514 3.588269 4.449977 12 C 2.874150 2.525720 1.473793 2.470222 3.962926 13 C 2.469926 1.473365 2.527611 2.877396 3.471858 14 C 4.217071 3.779548 2.441570 3.675250 5.305099 15 H 4.918423 4.219601 3.452292 4.601191 6.003149 16 H 4.875460 4.662105 2.700493 4.042728 5.935739 17 C 3.675737 2.441998 3.781577 4.220465 4.574083 18 H 4.600336 3.451916 4.220004 4.920122 5.560924 19 H 4.045957 2.703447 4.664708 4.880446 4.766739 6 7 8 9 10 6 H 0.000000 7 H 2.493732 0.000000 8 H 4.305515 5.013071 0.000000 9 S 4.347627 4.590979 3.647461 0.000000 10 O 4.569452 5.471770 3.600619 1.408343 0.000000 11 O 4.096087 3.822922 4.559499 1.407166 2.622286 12 C 3.471709 2.188122 3.499176 3.787531 4.766768 13 C 3.964798 3.499921 2.188962 3.462668 4.199681 14 C 4.573444 2.637237 4.659089 4.617541 5.781807 15 H 5.561178 3.717333 4.925873 5.036932 6.228213 16 H 4.763465 2.435034 5.613673 5.232879 6.441497 17 C 5.307106 4.659458 2.640114 4.077926 4.830833 18 H 6.003653 4.923942 3.720115 4.693409 5.623892 19 H 5.939302 5.614631 2.441498 4.397685 4.908368 11 12 13 14 15 11 O 0.000000 12 C 3.509300 0.000000 13 C 3.754480 1.487560 0.000000 14 C 4.105476 1.343465 2.485753 0.000000 15 H 4.662251 2.141229 2.770887 1.080116 0.000000 16 H 4.461730 2.136554 3.486121 1.080398 1.801130 17 C 4.510111 2.486546 1.343604 2.941637 2.699582 18 H 4.916886 2.770529 2.140361 2.698419 2.079806 19 H 5.103843 3.486719 2.137290 4.021121 3.721702 16 17 18 19 16 H 0.000000 17 C 4.021976 0.000000 18 H 3.721899 1.080048 0.000000 19 H 5.101435 1.079540 1.799925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035539 0.7206788 0.7055667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7456323576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -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) = -0.128027457576E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205441 -0.000017246 0.000222317 2 6 0.000208752 -0.000006839 0.000230278 3 6 0.000092598 0.000005182 0.000085407 4 6 0.000146028 -0.000000492 0.000140067 5 1 0.000022133 -0.000002399 0.000022119 6 1 0.000011858 -0.000000090 0.000010883 7 1 0.000003442 0.000002469 0.000003251 8 1 0.000022361 -0.000002118 0.000024090 9 16 -0.000742345 0.000012533 -0.000765835 10 8 0.000066942 0.000041921 -0.000048207 11 8 -0.000476224 -0.000072046 -0.000404248 12 6 0.000101741 0.000009049 0.000100927 13 6 0.000133220 0.000003612 0.000152105 14 6 0.000083475 0.000017525 0.000080010 15 1 0.000007774 0.000001555 0.000008249 16 1 0.000005008 0.000002488 0.000004187 17 6 0.000096611 0.000004604 0.000115889 18 1 0.000000439 0.000000652 0.000006265 19 1 0.000010745 -0.000000363 0.000012245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765835 RMS 0.000181994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015888550 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 11.52272 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361318 -0.391799 1.939256 2 6 0 0.166094 0.785044 1.549650 3 6 0 1.187068 -1.659500 0.548812 4 6 0 0.161683 -1.650618 1.421948 5 1 0 -1.190581 -0.446167 2.644761 6 1 0 -0.309794 -2.568948 1.768392 7 1 0 1.584608 -2.592413 0.146872 8 1 0 -0.213622 1.732260 1.934176 9 16 0 -1.691487 0.371511 -1.147614 10 8 0 -2.809189 0.637722 -0.333421 11 8 0 -1.141302 -0.734628 -1.821042 12 6 0 1.826400 -0.418886 0.075409 13 6 0 1.287308 0.865611 0.597215 14 6 0 2.849262 -0.477870 -0.793607 15 1 0 3.360436 0.391986 -1.179209 16 1 0 3.243470 -1.405322 -1.183058 17 6 0 1.776781 2.062212 0.231376 18 1 0 2.596837 2.187856 -0.460148 19 1 0 1.395511 3.000109 0.606068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.436781 2.831935 0.000000 4 C 1.458000 2.439011 1.346796 0.000000 5 H 1.090124 2.134412 3.393876 2.185084 0.000000 6 H 2.184451 3.394639 2.134260 1.088872 2.459676 7 H 3.441216 3.922649 1.090835 2.130143 4.306680 8 H 2.129194 1.090534 3.922398 3.441962 2.490969 9 S 3.446847 3.301037 3.910108 3.758443 3.911727 10 O 3.495289 3.524197 4.693148 4.140520 3.558690 11 O 3.855612 3.921766 3.448609 3.613003 4.475380 12 C 2.874156 2.525757 1.473764 2.470145 3.962889 13 C 2.469842 1.473344 2.527563 2.877260 3.471763 14 C 4.217081 3.779576 2.441562 3.675201 5.305064 15 H 4.918393 4.219595 3.452272 4.601116 6.003083 16 H 4.875507 4.662149 2.700513 4.042726 5.935738 17 C 3.675662 2.441991 3.781490 4.220321 4.574017 18 H 4.600265 3.451910 4.219905 4.919974 5.560852 19 H 4.045846 2.703392 4.664620 4.880292 4.766651 6 7 8 9 10 6 H 0.000000 7 H 2.493720 0.000000 8 H 4.305476 5.013071 0.000000 9 S 4.365600 4.603622 3.678744 0.000000 10 O 4.576824 5.474478 3.616211 1.408203 0.000000 11 O 4.115843 3.841176 4.587787 1.407036 2.622634 12 C 3.471640 2.188101 3.499163 3.807366 4.772028 13 C 3.964667 3.499874 2.188912 3.487375 4.207055 14 C 4.573410 2.637259 4.659049 4.633052 5.785705 15 H 5.561121 3.717349 4.925789 5.052063 6.232176 16 H 4.763482 2.435101 5.613649 5.245206 6.444423 17 C 5.306963 4.659356 2.640095 4.097434 4.835213 18 H 6.003505 4.923825 3.720085 4.707594 5.625308 19 H 5.939146 5.614527 2.441438 4.417520 4.913553 11 12 13 14 15 11 O 0.000000 12 C 3.536025 0.000000 13 C 3.782444 1.487560 0.000000 14 C 4.128698 1.343471 2.485765 0.000000 15 H 4.684747 2.141225 2.770896 1.080110 0.000000 16 H 4.481415 2.136558 3.486126 1.080389 1.801114 17 C 4.533204 2.486490 1.343606 2.941568 2.699512 18 H 4.936257 2.770469 2.140378 2.698335 2.079732 19 H 5.125869 3.486659 2.137257 4.021047 3.721619 16 17 18 19 16 H 0.000000 17 C 4.021889 0.000000 18 H 3.721783 1.080038 0.000000 19 H 5.101348 1.079543 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985440 0.7155733 0.7004130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3463467393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000467 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -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) = -0.128915652908E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195798 -0.000014290 0.000212056 2 6 0.000202979 -0.000003851 0.000223768 3 6 0.000074359 0.000008485 0.000069495 4 6 0.000128740 0.000004460 0.000123687 5 1 0.000021829 -0.000002267 0.000021064 6 1 0.000009899 0.000000556 0.000009122 7 1 0.000001067 0.000003598 0.000001774 8 1 0.000022723 -0.000002590 0.000023605 9 16 -0.000693455 -0.000001378 -0.000710600 10 8 0.000076927 0.000036110 -0.000053354 11 8 -0.000451083 -0.000076453 -0.000377554 12 6 0.000091627 0.000011315 0.000092888 13 6 0.000126119 0.000006194 0.000146062 14 6 0.000078437 0.000018657 0.000076681 15 1 0.000007799 0.000001380 0.000008571 16 1 0.000004311 0.000002780 0.000003828 17 6 0.000091770 0.000006889 0.000110866 18 1 -0.000000501 0.000000743 0.000006223 19 1 0.000010655 -0.000000338 0.000011819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710600 RMS 0.000170404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017179516 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 11.82596 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352106 -0.392087 1.949390 2 6 0 0.175685 0.784821 1.560652 3 6 0 1.190479 -1.659005 0.551696 4 6 0 0.167477 -1.650505 1.427605 5 1 0 -1.179171 -0.446874 2.657378 6 1 0 -0.304504 -2.568903 1.773204 7 1 0 1.585602 -2.591601 0.146682 8 1 0 -0.201664 1.731757 1.948115 9 16 0 -1.702335 0.370961 -1.161121 10 8 0 -2.809149 0.639803 -0.333259 11 8 0 -1.157168 -0.737536 -1.834512 12 6 0 1.830632 -0.418312 0.079692 13 6 0 1.293315 0.865876 0.604084 14 6 0 2.852979 -0.476945 -0.789959 15 1 0 3.365018 0.392994 -1.174208 16 1 0 3.246025 -1.404157 -1.181128 17 6 0 1.781124 2.062672 0.236657 18 1 0 2.598336 2.188710 -0.458138 19 1 0 1.401156 3.000359 0.613202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 1.090086 2.134365 3.393877 2.185070 0.000000 6 H 2.184453 3.394588 2.134237 1.088880 2.459637 7 H 3.441268 3.922678 1.090823 2.130142 4.306672 8 H 2.129166 1.090508 3.922411 3.441931 2.490985 9 S 3.475721 3.332609 3.927196 3.779421 3.939986 10 O 3.508895 3.537960 4.697306 4.148067 3.575137 11 O 3.883989 3.952367 3.471964 3.637252 4.501338 12 C 2.874161 2.525792 1.473737 2.470071 3.962852 13 C 2.469763 1.473326 2.527517 2.877130 3.471674 14 C 4.217084 3.779594 2.441559 3.675154 5.305024 15 H 4.918356 4.219578 3.452255 4.601042 6.003007 16 H 4.875548 4.662186 2.700537 4.042726 5.935730 17 C 3.675590 2.441987 3.781400 4.220177 4.573955 18 H 4.600197 3.451907 4.219803 4.919825 5.560783 19 H 4.045740 2.703341 4.664530 4.880139 4.766567 6 7 8 9 10 6 H 0.000000 7 H 2.493710 0.000000 8 H 4.305444 5.013073 0.000000 9 S 4.382578 4.614938 3.710947 0.000000 10 O 4.583255 5.475961 3.632631 1.408072 0.000000 11 O 4.134798 3.858170 4.617214 1.406921 2.622949 12 C 3.471574 2.188084 3.499147 3.826803 4.776788 13 C 3.964540 3.499828 2.188865 3.512094 4.214253 14 C 4.573378 2.637292 4.658997 4.648396 5.789248 15 H 5.561067 3.717375 4.925688 5.067418 6.236060 16 H 4.763504 2.435181 5.613615 5.257158 6.446843 17 C 5.306817 4.659247 2.640084 4.117056 4.839418 18 H 6.003353 4.923699 3.720062 4.721670 5.626331 19 H 5.938986 5.614417 2.441388 4.437748 4.918809 11 12 13 14 15 11 O 0.000000 12 C 3.562728 0.000000 13 C 3.810846 1.487561 0.000000 14 C 4.152141 1.343475 2.485775 0.000000 15 H 4.707894 2.141220 2.770901 1.080104 0.000000 16 H 4.501045 2.136562 3.486131 1.080380 1.801099 17 C 4.556804 2.486438 1.343607 2.941508 2.699460 18 H 4.955919 2.770415 2.140394 2.698271 2.079700 19 H 5.148610 3.486602 2.137224 4.020982 3.721551 16 17 18 19 16 H 0.000000 17 C 4.021809 0.000000 18 H 3.721681 1.080028 0.000000 19 H 5.101266 1.079546 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936417 0.7105700 0.6953242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9534022701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129748811300E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185744 -0.000011836 0.000200755 2 6 0.000196066 -0.000001309 0.000215722 3 6 0.000058379 0.000011484 0.000055559 4 6 0.000112806 0.000009075 0.000108593 5 1 0.000021418 -0.000002192 0.000019816 6 1 0.000008152 0.000001241 0.000007539 7 1 -0.000001013 0.000004810 0.000000652 8 1 0.000022891 -0.000003182 0.000022809 9 16 -0.000643673 -0.000015001 -0.000654566 10 8 0.000084830 0.000031254 -0.000057995 11 8 -0.000428560 -0.000079101 -0.000353297 12 6 0.000082378 0.000013196 0.000085406 13 6 0.000118980 0.000008398 0.000139671 14 6 0.000073799 0.000019597 0.000073416 15 1 0.000007711 0.000001107 0.000008833 16 1 0.000003709 0.000003074 0.000003535 17 6 0.000087174 0.000008911 0.000105950 18 1 -0.000001319 0.000000826 0.000006264 19 1 0.000010527 -0.000000350 0.000011339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654566 RMS 0.000159002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018517949 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 12.12920 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342829 -0.392237 1.959636 2 6 0 0.185535 0.784718 1.571964 3 6 0 1.193368 -1.658333 0.554083 4 6 0 0.172873 -1.650215 1.432895 5 1 0 -1.167528 -0.447448 2.670290 6 1 0 -0.299858 -2.568653 1.777386 7 1 0 1.585711 -2.590581 0.145609 8 1 0 -0.189113 1.731349 1.962709 9 16 0 -1.712981 0.370137 -1.174453 10 8 0 -2.808801 0.641864 -0.333224 11 8 0 -1.173260 -0.740775 -1.848040 12 6 0 1.834717 -0.417603 0.083878 13 6 0 1.299386 0.866273 0.611064 14 6 0 2.856707 -0.475916 -0.786220 15 1 0 3.369915 0.394072 -1.168780 16 1 0 3.248438 -1.402881 -1.179263 17 6 0 1.785526 2.063260 0.242052 18 1 0 2.599730 2.189697 -0.456178 19 1 0 1.407011 3.000731 0.620604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436900 2.832015 0.000000 4 C 1.458051 2.438935 1.346769 0.000000 5 H 1.090049 2.134323 3.393878 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459601 7 H 3.441319 3.922707 1.090812 2.130142 4.306665 8 H 2.129144 1.090483 3.922426 3.441906 2.491009 9 S 3.504432 3.364379 3.943272 3.799544 3.968377 10 O 3.522441 3.551928 4.700593 4.154899 3.591862 11 O 3.912734 3.983701 3.494715 3.661105 4.527845 12 C 2.874164 2.525822 1.473713 2.470001 3.962814 13 C 2.469689 1.473310 2.527472 2.877003 3.471590 14 C 4.217079 3.779601 2.441560 3.675107 5.304973 15 H 4.918307 4.219545 3.452243 4.600968 6.002917 16 H 4.875581 4.662212 2.700566 4.042728 5.935712 17 C 3.675521 2.441988 3.781305 4.220030 4.573896 18 H 4.600130 3.451907 4.219693 4.919671 5.560717 19 H 4.045637 2.703295 4.664434 4.879981 4.766488 6 7 8 9 10 6 H 0.000000 7 H 2.493702 0.000000 8 H 4.305418 5.013076 0.000000 9 S 4.398495 4.624909 3.743909 0.000000 10 O 4.588778 5.476287 3.649801 1.407950 0.000000 11 O 4.153032 3.874060 4.647768 1.406820 2.623233 12 C 3.471512 2.188069 3.499127 3.845789 4.781078 13 C 3.964417 3.499781 2.188820 3.536747 4.221284 14 C 4.573350 2.637337 4.658932 4.663537 5.792462 15 H 5.561014 3.717413 4.925568 5.082956 6.239879 16 H 4.763529 2.435278 5.613568 5.268710 6.448792 17 C 5.306665 4.659127 2.640080 4.136751 4.843465 18 H 6.003192 4.923560 3.720046 4.735630 5.626998 19 H 5.938821 5.614297 2.441350 4.458319 4.924136 11 12 13 14 15 11 O 0.000000 12 C 3.589522 0.000000 13 C 3.839762 1.487562 0.000000 14 C 4.175913 1.343478 2.485784 0.000000 15 H 4.731777 2.141215 2.770904 1.080099 0.000000 16 H 4.520737 2.136564 3.486135 1.080371 1.801085 17 C 4.580995 2.486387 1.343608 2.941460 2.699431 18 H 4.975982 2.770365 2.140410 2.698232 2.079725 19 H 5.172125 3.486548 2.137192 4.020926 3.721499 16 17 18 19 16 H 0.000000 17 C 4.021739 0.000000 18 H 3.721598 1.080019 0.000000 19 H 5.101194 1.079549 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888626 0.7056653 0.6903021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5667087485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130528383706E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175255 -0.000009818 0.000188465 2 6 0.000188067 0.000000814 0.000206274 3 6 0.000044516 0.000014195 0.000043404 4 6 0.000098100 0.000013340 0.000094637 5 1 0.000020890 -0.000002163 0.000018405 6 1 0.000006598 0.000001954 0.000006116 7 1 -0.000002802 0.000006067 -0.000000158 8 1 0.000022862 -0.000003865 0.000021740 9 16 -0.000592956 -0.000028280 -0.000598232 10 8 0.000090614 0.000027179 -0.000062050 11 8 -0.000408307 -0.000080028 -0.000330752 12 6 0.000073943 0.000014716 0.000078409 13 6 0.000111831 0.000010226 0.000132941 14 6 0.000069507 0.000020349 0.000070179 15 1 0.000007518 0.000000748 0.000009036 16 1 0.000003193 0.000003366 0.000003294 17 6 0.000082805 0.000010691 0.000101112 18 1 -0.000001998 0.000000903 0.000006366 19 1 0.000010367 -0.000000394 0.000010816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598232 RMS 0.000147762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019912722 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 12.43244 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333518 -0.392250 1.969945 2 6 0 0.195612 0.784732 1.583532 3 6 0 1.195764 -1.657478 0.555995 4 6 0 0.177874 -1.649746 1.437811 5 1 0 -1.155702 -0.447895 2.683418 6 1 0 -0.295847 -2.568192 1.780943 7 1 0 1.584990 -2.589344 0.143711 8 1 0 -0.176026 1.731032 1.977876 9 16 0 -1.723382 0.369021 -1.187545 10 8 0 -2.808161 0.643922 -0.333329 11 8 0 -1.189661 -0.744341 -1.861685 12 6 0 1.838669 -0.416756 0.087972 13 6 0 1.305520 0.866800 0.618145 14 6 0 2.860460 -0.474780 -0.782382 15 1 0 3.375129 0.395220 -1.162934 16 1 0 3.250736 -1.401493 -1.177444 17 6 0 1.790001 2.063979 0.247574 18 1 0 2.601056 2.190822 -0.454223 19 1 0 1.413078 3.001227 0.628273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832053 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 1.090013 2.134284 3.393879 2.185042 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459568 7 H 3.441370 3.922734 1.090802 2.130144 4.306659 8 H 2.129129 1.090461 3.922441 3.441885 2.491039 9 S 3.532845 3.396207 3.958288 3.818728 3.996744 10 O 3.535898 3.566068 4.703058 4.161040 3.608801 11 O 3.941869 4.015789 3.516994 3.684641 4.554887 12 C 2.874164 2.525848 1.473691 2.469933 3.962773 13 C 2.469619 1.473296 2.527427 2.876880 3.471511 14 C 4.217062 3.779595 2.441566 3.675061 5.304909 15 H 4.918242 4.219493 3.452234 4.600891 6.002808 16 H 4.875603 4.662226 2.700602 4.042730 5.935680 17 C 3.675453 2.441993 3.781201 4.219877 4.573840 18 H 4.600063 3.451912 4.219573 4.919508 5.560652 19 H 4.045537 2.703256 4.664331 4.879819 4.766413 6 7 8 9 10 6 H 0.000000 7 H 2.493697 0.000000 8 H 4.305399 5.013081 0.000000 9 S 4.413275 4.633518 3.777469 0.000000 10 O 4.593424 5.475523 3.667644 1.407836 0.000000 11 O 4.170621 3.889002 4.679439 1.406733 2.623488 12 C 3.471453 2.188058 3.499103 3.864272 4.784931 13 C 3.964297 3.499732 2.188776 3.561257 4.228162 14 C 4.573323 2.637395 4.658850 4.678437 5.795379 15 H 5.560961 3.717464 4.925422 5.098638 6.243651 16 H 4.763559 2.435395 5.613506 5.279836 6.450309 17 C 5.306504 4.658994 2.640087 4.156478 4.847381 18 H 6.003018 4.923403 3.720040 4.749473 5.627357 19 H 5.938645 5.614164 2.441327 4.479184 4.929547 11 12 13 14 15 11 O 0.000000 12 C 3.616525 0.000000 13 C 3.869271 1.487564 0.000000 14 C 4.200124 1.343481 2.485791 0.000000 15 H 4.756486 2.141210 2.770904 1.080094 0.000000 16 H 4.540612 2.136566 3.486138 1.080363 1.801073 17 C 4.605868 2.486340 1.343607 2.941427 2.699430 18 H 4.996565 2.770320 2.140425 2.698224 2.079819 19 H 5.196482 3.486497 2.137159 4.020882 3.721470 16 17 18 19 16 H 0.000000 17 C 4.021681 0.000000 18 H 3.721540 1.080009 0.000000 19 H 5.101132 1.079554 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842232 0.7008549 0.6853485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1861710040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131255576587E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 0.000164369 -0.000008167 0.000175310 2 6 0.000179105 0.000002543 0.000195645 3 6 0.000032621 0.000016633 0.000032831 4 6 0.000084523 0.000017246 0.000081722 5 1 0.000020235 -0.000002168 0.000016860 6 1 0.000005220 0.000002685 0.000004833 7 1 -0.000004309 0.000007334 -0.000000700 8 1 0.000022643 -0.000004613 0.000020442 9 16 -0.000541476 -0.000041217 -0.000542323 10 8 0.000094305 0.000023730 -0.000065435 11 8 -0.000390023 -0.000079233 -0.000309283 12 6 0.000066275 0.000015897 0.000071848 13 6 0.000104715 0.000011695 0.000125922 14 6 0.000065511 0.000020922 0.000066940 15 1 0.000007225 0.000000313 0.000009180 16 1 0.000002758 0.000003650 0.000003099 17 6 0.000078667 0.000012237 0.000096352 18 1 -0.000002535 0.000000975 0.000006501 19 1 0.000010171 -0.000000463 0.000010255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542323 RMS 0.000136711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021379044 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 12.73568 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324207 -0.392126 1.980262 2 6 0 0.205886 0.784861 1.595306 3 6 0 1.197690 -1.656434 0.557452 4 6 0 0.182481 -1.649092 1.442341 5 1 0 -1.143752 -0.448218 2.696678 6 1 0 -0.292463 -2.567513 1.783873 7 1 0 1.583494 -2.587878 0.141044 8 1 0 -0.162454 1.730799 1.993538 9 16 0 -1.733490 0.367597 -1.200331 10 8 0 -2.807249 0.645993 -0.333590 11 8 0 -1.206456 -0.748230 -1.875497 12 6 0 1.842504 -0.415766 0.091980 13 6 0 1.311719 0.867461 0.625317 14 6 0 2.864255 -0.473537 -0.778440 15 1 0 3.380665 0.396437 -1.156674 16 1 0 3.252945 -1.399989 -1.175650 17 6 0 1.794566 2.064830 0.253237 18 1 0 2.602359 2.192089 -0.452223 19 1 0 1.419363 3.001848 0.636212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458099 2.438867 1.346748 0.000000 5 H 1.089978 2.134250 3.393880 2.185029 0.000000 6 H 2.184465 3.394455 2.134181 1.088905 2.459537 7 H 3.441420 3.922761 1.090793 2.130148 4.306655 8 H 2.129120 1.090441 3.922458 3.441869 2.491077 9 S 3.560819 3.427955 3.972193 3.836886 4.024925 10 O 3.549240 3.580350 4.704748 4.166513 3.625885 11 O 3.971405 4.048649 3.538925 3.707931 4.582436 12 C 2.874161 2.525869 1.473670 2.469867 3.962730 13 C 2.469552 1.473284 2.527381 2.876759 3.471438 14 C 4.217032 3.779572 2.441576 3.675012 5.304828 15 H 4.918158 4.219418 3.452230 4.600810 6.002675 16 H 4.875611 4.662225 2.700645 4.042732 5.935633 17 C 3.675384 2.442002 3.781086 4.219716 4.573787 18 H 4.599994 3.451920 4.219439 4.919335 5.560588 19 H 4.045438 2.703223 4.664218 4.879647 4.766343 6 7 8 9 10 6 H 0.000000 7 H 2.493696 0.000000 8 H 4.305386 5.013087 0.000000 9 S 4.426839 4.640744 3.811466 0.000000 10 O 4.597218 5.473739 3.686092 1.407729 0.000000 11 O 4.187620 3.903148 4.712214 1.406658 2.623714 12 C 3.471397 2.188049 3.499074 3.882198 4.788386 13 C 3.964177 3.499678 2.188736 3.585548 4.234908 14 C 4.573298 2.637468 4.658747 4.693055 5.798033 15 H 5.560907 3.717530 4.925246 5.114423 6.247401 16 H 4.763592 2.435535 5.613424 5.290511 6.451438 17 C 5.306331 4.658844 2.640105 4.176199 4.851202 18 H 6.002827 4.923224 3.720044 4.763195 5.627463 19 H 5.938456 5.614014 2.441320 4.500295 4.935060 11 12 13 14 15 11 O 0.000000 12 C 3.643851 0.000000 13 C 3.899453 1.487567 0.000000 14 C 4.224888 1.343482 2.485796 0.000000 15 H 4.782118 2.141203 2.770902 1.080090 0.000000 16 H 4.560792 2.136568 3.486140 1.080356 1.801060 17 C 4.631517 2.486295 1.343606 2.941411 2.699461 18 H 5.017794 2.770279 2.140441 2.698252 2.079994 19 H 5.221752 3.486448 2.137127 4.020852 3.721466 16 17 18 19 16 H 0.000000 17 C 4.021636 0.000000 18 H 3.721509 1.079999 0.000000 19 H 5.101081 1.079560 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797407 0.6961347 0.6804654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8117258830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 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) = -0.131931606288E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153188 -0.000006823 0.000161488 2 6 0.000169345 0.000003899 0.000184091 3 6 0.000022553 0.000018815 0.000023657 4 6 0.000071983 0.000020789 0.000069780 5 1 0.000019457 -0.000002200 0.000015222 6 1 0.000004011 0.000003427 0.000003680 7 1 -0.000005545 0.000008584 -0.000001015 8 1 0.000022249 -0.000005409 0.000018961 9 16 -0.000489579 -0.000053893 -0.000487753 10 8 0.000095971 0.000020794 -0.000068044 11 8 -0.000373433 -0.000076674 -0.000288339 12 6 0.000059320 0.000016757 0.000065685 13 6 0.000097683 0.000012813 0.000118686 14 6 0.000061779 0.000021321 0.000063694 15 1 0.000006843 -0.000000186 0.000009270 16 1 0.000002391 0.000003922 0.000002938 17 6 0.000074766 0.000013574 0.000091675 18 1 -0.000002929 0.000001046 0.000006655 19 1 0.000009947 -0.000000556 0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489579 RMS 0.000125920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022936870 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 13.03892 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314929 -0.391867 1.990533 2 6 0 0.216324 0.785104 1.607236 3 6 0 1.199170 -1.655192 0.558469 4 6 0 0.186691 -1.648248 1.446470 5 1 0 -1.131737 -0.448420 2.709980 6 1 0 -0.289705 -2.566610 1.786164 7 1 0 1.581276 -2.586172 0.137658 8 1 0 -0.148450 1.730646 2.009618 9 16 0 -1.743257 0.365851 -1.212749 10 8 0 -2.806085 0.648090 -0.334023 11 8 0 -1.223726 -0.752446 -1.889515 12 6 0 1.846235 -0.414631 0.095906 13 6 0 1.317982 0.868258 0.632571 14 6 0 2.868107 -0.472182 -0.774388 15 1 0 3.386528 0.397724 -1.150007 16 1 0 3.255092 -1.398364 -1.173866 17 6 0 1.799242 2.065817 0.259055 18 1 0 2.603685 2.193503 -0.450131 19 1 0 1.425876 3.002594 0.644426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832127 0.000000 4 C 1.458122 2.438837 1.346739 0.000000 5 H 1.089944 2.134220 3.393881 2.185017 0.000000 6 H 2.184470 3.394417 2.134167 1.088915 2.459509 7 H 3.441470 3.922786 1.090784 2.130154 4.306654 8 H 2.129117 1.090423 3.922476 3.441857 2.491123 9 S 3.588213 3.459486 3.984935 3.853925 4.052752 10 O 3.562432 3.594747 4.705711 4.171334 3.643038 11 O 4.001337 4.082287 3.560618 3.731023 4.610450 12 C 2.874154 2.525884 1.473652 2.469801 3.962681 13 C 2.469489 1.473274 2.527332 2.876639 3.471368 14 C 4.216984 3.779531 2.441592 3.674960 5.304728 15 H 4.918051 4.219318 3.452230 4.600723 6.002515 16 H 4.875603 4.662207 2.700696 4.042732 5.935565 17 C 3.675315 2.442017 3.780958 4.219544 4.573736 18 H 4.599922 3.451932 4.219288 4.919147 5.560525 19 H 4.045340 2.703198 4.664092 4.879466 4.766278 6 7 8 9 10 6 H 0.000000 7 H 2.493697 0.000000 8 H 4.305380 5.013093 0.000000 9 S 4.439101 4.646564 3.845742 0.000000 10 O 4.600179 5.471002 3.705078 1.407629 0.000000 11 O 4.204069 3.916633 4.746072 1.406596 2.623912 12 C 3.471344 2.188044 3.499039 3.899511 4.791481 13 C 3.964058 3.499620 2.188698 3.609543 4.241545 14 C 4.573273 2.637558 4.658622 4.707349 5.800463 15 H 5.560851 3.717613 4.925036 5.130268 6.251157 16 H 4.763629 2.435701 5.613321 5.300703 6.452222 17 C 5.306142 4.658674 2.640135 4.195878 4.854969 18 H 6.002616 4.923018 3.720060 4.776799 5.627378 19 H 5.938251 5.613846 2.441333 4.521606 4.940703 11 12 13 14 15 11 O 0.000000 12 C 3.671604 0.000000 13 C 3.930378 1.487569 0.000000 14 C 4.250311 1.343483 2.485799 0.000000 15 H 4.808763 2.141196 2.770896 1.080086 0.000000 16 H 4.581394 2.136570 3.486141 1.080349 1.801049 17 C 4.658035 2.486251 1.343604 2.941414 2.699531 18 H 5.039793 2.770243 2.140455 2.698322 2.080263 19 H 5.248006 3.486402 2.137095 4.020837 3.721491 16 17 18 19 16 H 0.000000 17 C 4.021606 0.000000 18 H 3.721510 1.079990 0.000000 19 H 5.101044 1.079567 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754339 0.6915010 0.6756555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4433928822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132557885221E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141848 -0.000005724 0.000147218 2 6 0.000158963 0.000004894 0.000171912 3 6 0.000014163 0.000020757 0.000015705 4 6 0.000060435 0.000023971 0.000058795 5 1 0.000018564 -0.000002247 0.000013536 6 1 0.000002955 0.000004178 0.000002641 7 1 -0.000006529 0.000009794 -0.000001149 8 1 0.000021706 -0.000006233 0.000017351 9 16 -0.000437802 -0.000066412 -0.000435526 10 8 0.000095777 0.000018234 -0.000069805 11 8 -0.000358293 -0.000072265 -0.000267415 12 6 0.000053032 0.000017307 0.000059889 13 6 0.000090823 0.000013604 0.000111329 14 6 0.000058272 0.000021561 0.000060439 15 1 0.000006386 -0.000000745 0.000009320 16 1 0.000002079 0.000004182 0.000002799 17 6 0.000071097 0.000014698 0.000087094 18 1 -0.000003183 0.000001116 0.000006797 19 1 0.000009706 -0.000000669 0.000009070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437802 RMS 0.000115492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024637263 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 13.34215 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305724 -0.391470 2.000697 2 6 0 0.226894 0.785459 1.619269 3 6 0 1.200227 -1.653745 0.559058 4 6 0 0.190498 -1.647207 1.450175 5 1 0 -1.119724 -0.448505 2.723234 6 1 0 -0.287578 -2.565472 1.787799 7 1 0 1.578386 -2.584213 0.133597 8 1 0 -0.134067 1.730568 2.026042 9 16 0 -1.752635 0.363766 -1.224740 10 8 0 -2.804693 0.650223 -0.334640 11 8 0 -1.241544 -0.756989 -1.903757 12 6 0 1.849878 -0.413344 0.099754 13 6 0 1.324314 0.869192 0.639895 14 6 0 2.872030 -0.470714 -0.770222 15 1 0 3.392725 0.399080 -1.142937 16 1 0 3.257201 -1.396616 -1.172079 17 6 0 1.804051 2.066942 0.265047 18 1 0 2.605084 2.195069 -0.447895 19 1 0 1.432630 3.003469 0.652921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.437120 2.832162 0.000000 4 C 1.458145 2.438808 1.346731 0.000000 5 H 1.089912 2.134195 3.393882 2.185005 0.000000 6 H 2.184478 3.394382 2.134154 1.088925 2.459483 7 H 3.441520 3.922811 1.090776 2.130162 4.306654 8 H 2.129120 1.090407 3.922494 3.441850 2.491176 9 S 3.614883 3.490666 3.996458 3.869748 4.080057 10 O 3.575439 3.609234 4.705990 4.175514 3.660180 11 O 4.031641 4.116695 3.582160 3.753944 4.638864 12 C 2.874141 2.525893 1.473635 2.469736 3.962628 13 C 2.469428 1.473266 2.527280 2.876518 3.471303 14 C 4.216918 3.779468 2.441613 3.674903 5.304604 15 H 4.917919 4.219189 3.452234 4.600628 6.002322 16 H 4.875578 4.662170 2.700757 4.042731 5.935473 17 C 3.675244 2.442036 3.780814 4.219358 4.573687 18 H 4.599847 3.451949 4.219117 4.918941 5.560462 19 H 4.045242 2.703182 4.663953 4.879271 4.766217 6 7 8 9 10 6 H 0.000000 7 H 2.493703 0.000000 8 H 4.305379 5.013101 0.000000 9 S 4.449969 4.650953 3.880141 0.000000 10 O 4.602315 5.467376 3.724541 1.407537 0.000000 11 O 4.219982 3.929575 4.780980 1.406546 2.624083 12 C 3.471292 2.188042 3.498997 3.916157 4.794257 13 C 3.963937 3.499557 2.188663 3.633172 4.248101 14 C 4.573249 2.637666 4.658471 4.721279 5.802707 15 H 5.560792 3.717715 4.924789 5.146132 6.254950 16 H 4.763670 2.435897 5.613195 5.310384 6.452705 17 C 5.305935 4.658482 2.640180 4.215482 4.858728 18 H 6.002381 4.922782 3.720090 4.790290 5.627171 19 H 5.938027 5.613656 2.441367 4.543078 4.946508 11 12 13 14 15 11 O 0.000000 12 C 3.699870 0.000000 13 C 3.962103 1.487572 0.000000 14 C 4.276488 1.343482 2.485800 0.000000 15 H 4.836506 2.141189 2.770888 1.080083 0.000000 16 H 4.602519 2.136572 3.486142 1.080343 1.801038 17 C 4.685504 2.486210 1.343601 2.941438 2.699643 18 H 5.062680 2.770212 2.140470 2.698436 2.080635 19 H 5.275306 3.486359 2.137063 4.020840 3.721548 16 17 18 19 16 H 0.000000 17 C 4.021593 0.000000 18 H 3.721546 1.079980 0.000000 19 H 5.101022 1.079575 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713224 0.6869514 0.6709223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0813074624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000443 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133136131970E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000130514 -0.000004805 0.000132762 2 6 0.000148180 0.000005537 0.000159403 3 6 0.000007294 0.000022471 0.000008822 4 6 0.000049822 0.000026792 0.000048716 5 1 0.000017570 -0.000002306 0.000011843 6 1 0.000002049 0.000004935 0.000001710 7 1 -0.000007275 0.000010944 -0.000001135 8 1 0.000021031 -0.000007079 0.000015655 9 16 -0.000386780 -0.000078933 -0.000386579 10 8 0.000093936 0.000016002 -0.000070680 11 8 -0.000344370 -0.000065945 -0.000246143 12 6 0.000047377 0.000017573 0.000054452 13 6 0.000084180 0.000014075 0.000103947 14 6 0.000054963 0.000021651 0.000057188 15 1 0.000005849 -0.000001355 0.000009325 16 1 0.000001825 0.000004428 0.000002682 17 6 0.000067690 0.000015631 0.000082649 18 1 -0.000003299 0.000001187 0.000006924 19 1 0.000009444 -0.000000802 0.000008461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386780 RMS 0.000105545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026565024 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 13.64538 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296633 -0.390934 2.010693 2 6 0 0.237564 0.785926 1.631356 3 6 0 1.200880 -1.652084 0.559224 4 6 0 0.193893 -1.645963 1.453431 5 1 0 -1.107781 -0.448473 2.736343 6 1 0 -0.286087 -2.564091 1.788753 7 1 0 1.574872 -2.581991 0.128900 8 1 0 -0.119357 1.730560 2.042734 9 16 0 -1.761580 0.361329 -1.236250 10 8 0 -2.803098 0.652401 -0.335451 11 8 0 -1.259972 -0.761863 -1.918228 12 6 0 1.853447 -0.411902 0.103524 13 6 0 1.330716 0.870266 0.647282 14 6 0 2.876040 -0.469129 -0.765940 15 1 0 3.399261 0.400504 -1.135471 16 1 0 3.259295 -1.394740 -1.170277 17 6 0 1.809018 2.068208 0.271230 18 1 0 2.606610 2.196792 -0.445465 19 1 0 1.439641 3.004471 0.661708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.437172 2.832196 0.000000 4 C 1.458168 2.438780 1.346725 0.000000 5 H 1.089881 2.134173 3.393883 2.184994 0.000000 6 H 2.184486 3.394348 2.134144 1.088936 2.459461 7 H 3.441570 3.922834 1.090769 2.130173 4.306656 8 H 2.129129 1.090394 3.922513 3.441847 2.491237 9 S 3.640688 3.521366 4.006710 3.884261 4.106669 10 O 3.588218 3.623780 4.705627 4.179058 3.677219 11 O 4.062269 4.151844 3.603616 3.776697 4.667591 12 C 2.874123 2.525894 1.473620 2.469671 3.962569 13 C 2.469369 1.473260 2.527224 2.876396 3.471242 14 C 4.216831 3.779384 2.441639 3.674841 5.304455 15 H 4.917759 4.219029 3.452243 4.600524 6.002094 16 H 4.875533 4.662114 2.700828 4.042728 5.935357 17 C 3.675171 2.442060 3.780654 4.219158 4.573641 18 H 4.599767 3.451971 4.218924 4.918716 5.560398 19 H 4.045144 2.703174 4.663798 4.879063 4.766162 6 7 8 9 10 6 H 0.000000 7 H 2.493713 0.000000 8 H 4.305384 5.013110 0.000000 9 S 4.459351 4.653888 3.914515 0.000000 10 O 4.603629 5.462923 3.744416 1.407452 0.000000 11 O 4.235350 3.942072 4.816886 1.406508 2.624226 12 C 3.471242 2.188043 3.498948 3.932086 4.796754 13 C 3.963814 3.499487 2.188631 3.656365 4.254603 14 C 4.573223 2.637795 4.658293 4.734804 5.804804 15 H 5.560728 3.717835 4.924501 5.161973 6.258813 16 H 4.763714 2.436125 5.613041 5.319522 6.452931 17 C 5.305708 4.658265 2.640240 4.234985 4.862529 18 H 6.002119 4.922514 3.720135 4.803680 5.626916 19 H 5.937782 5.613442 2.441426 4.564675 4.952514 11 12 13 14 15 11 O 0.000000 12 C 3.728717 0.000000 13 C 3.994665 1.487574 0.000000 14 C 4.303493 1.343480 2.485800 0.000000 15 H 4.865414 2.141180 2.770877 1.080081 0.000000 16 H 4.624255 2.136574 3.486143 1.080337 1.801028 17 C 4.713993 2.486171 1.343597 2.941485 2.699799 18 H 5.086563 2.770185 2.140484 2.698598 2.081119 19 H 5.303702 3.486318 2.137032 4.020861 3.721641 16 17 18 19 16 H 0.000000 17 C 4.021598 0.000000 18 H 3.721620 1.079971 0.000000 19 H 5.101017 1.079584 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674271 0.6824846 0.6662698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7257261376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133668406662E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000119352 -0.000004015 0.000118362 2 6 0.000137159 0.000005837 0.000146836 3 6 0.000001809 0.000023973 0.000002857 4 6 0.000040133 0.000029254 0.000039575 5 1 0.000016492 -0.000002367 0.000010188 6 1 0.000001285 0.000005698 0.000000873 7 1 -0.000007811 0.000012018 -0.000001021 8 1 0.000020248 -0.000007927 0.000013920 9 16 -0.000337265 -0.000091558 -0.000341774 10 8 0.000090725 0.000014009 -0.000070659 11 8 -0.000331404 -0.000057672 -0.000224226 12 6 0.000042308 0.000017572 0.000049356 13 6 0.000077843 0.000014247 0.000096638 14 6 0.000051834 0.000021607 0.000053954 15 1 0.000005252 -0.000002015 0.000009303 16 1 0.000001608 0.000004660 0.000002578 17 6 0.000064537 0.000016372 0.000078367 18 1 -0.000003287 0.000001260 0.000007003 19 1 0.000009181 -0.000000953 0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341774 RMS 0.000096201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028877213 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 13.94861 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287699 -0.390259 2.020458 2 6 0 0.248300 0.786503 1.643444 3 6 0 1.201147 -1.650200 0.558971 4 6 0 0.196865 -1.644508 1.456209 5 1 0 -1.095983 -0.448326 2.749210 6 1 0 -0.285244 -2.562456 1.788999 7 1 0 1.570780 -2.579492 0.123599 8 1 0 -0.104377 1.730616 2.059622 9 16 0 -1.770053 0.358528 -1.247233 10 8 0 -2.801325 0.654629 -0.336462 11 8 0 -1.279051 -0.767065 -1.932906 12 6 0 1.856954 -0.410301 0.107214 13 6 0 1.337193 0.871482 0.654721 14 6 0 2.880149 -0.467426 -0.761543 15 1 0 3.406142 0.401995 -1.127615 16 1 0 3.261395 -1.392733 -1.168454 17 6 0 1.814173 2.069616 0.277624 18 1 0 2.608320 2.198673 -0.442787 19 1 0 1.446932 3.005602 0.670800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832229 0.000000 4 C 1.458190 2.438754 1.346718 0.000000 5 H 1.089851 2.134155 3.393885 2.184985 0.000000 6 H 2.184495 3.394317 2.134136 1.088948 2.459441 7 H 3.441621 3.922857 1.090761 2.130185 4.306661 8 H 2.129144 1.090382 3.922533 3.441848 2.491305 9 S 3.665496 3.551468 4.015643 3.897373 4.132426 10 O 3.600719 3.638355 4.704659 4.181966 3.694059 11 O 4.093146 4.187679 3.625019 3.799254 4.696522 12 C 2.874098 2.525888 1.473607 2.469606 3.962503 13 C 2.469312 1.473256 2.527164 2.876271 3.471184 14 C 4.216722 3.779277 2.441671 3.674773 5.304279 15 H 4.917569 4.218836 3.452257 4.600411 6.001828 16 H 4.875467 4.662036 2.700909 4.042721 5.935212 17 C 3.675095 2.442090 3.780475 4.218941 4.573595 18 H 4.599682 3.451997 4.218706 4.918470 5.560334 19 H 4.045046 2.703175 4.663626 4.878838 4.766112 6 7 8 9 10 6 H 0.000000 7 H 2.493727 0.000000 8 H 4.305394 5.013119 0.000000 9 S 4.467159 4.655352 3.948720 0.000000 10 O 4.604116 5.457700 3.764637 1.407374 0.000000 11 O 4.250136 3.954192 4.853715 1.406482 2.624341 12 C 3.471194 2.188048 3.498891 3.947253 4.799009 13 C 3.963688 3.499410 2.188603 3.679067 4.261080 14 C 4.573197 2.637943 4.658085 4.747892 5.806793 15 H 5.560660 3.717977 4.924170 5.177759 6.262778 16 H 4.763762 2.436386 5.612860 5.328094 6.452943 17 C 5.305459 4.658022 2.640316 4.254372 4.866427 18 H 6.001828 4.922209 3.720195 4.816993 5.626690 19 H 5.937515 5.613203 2.441510 4.586376 4.958763 11 12 13 14 15 11 O 0.000000 12 C 3.758178 0.000000 13 C 4.028075 1.487576 0.000000 14 C 4.331376 1.343477 2.485798 0.000000 15 H 4.895531 2.141170 2.770864 1.080079 0.000000 16 H 4.646665 2.136576 3.486142 1.080332 1.801018 17 C 4.743547 2.486133 1.343591 2.941557 2.700003 18 H 5.111528 2.770162 2.140497 2.698811 2.081721 19 H 5.333225 3.486279 2.137001 4.020901 3.721770 16 17 18 19 16 H 0.000000 17 C 4.021623 0.000000 18 H 3.721733 1.079962 0.000000 19 H 5.101028 1.079595 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637695 0.6781005 0.6617023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3770410175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134157078502E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-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 0.000108520 -0.000003304 0.000104237 2 6 0.000126108 0.000005799 0.000134473 3 6 -0.000002433 0.000025286 -0.000002302 4 6 0.000031330 0.000031365 0.000031336 5 1 0.000015346 -0.000002422 0.000008602 6 1 0.000000658 0.000006466 0.000000128 7 1 -0.000008148 0.000013005 -0.000000828 8 1 0.000019380 -0.000008769 0.000012192 9 16 -0.000290077 -0.000104347 -0.000301701 10 8 0.000086500 0.000012226 -0.000069828 11 8 -0.000319122 -0.000047499 -0.000201508 12 6 0.000037785 0.000017311 0.000044603 13 6 0.000071852 0.000014137 0.000089491 14 6 0.000048855 0.000021439 0.000050751 15 1 0.000004594 -0.000002716 0.000009257 16 1 0.000001430 0.000004879 0.000002480 17 6 0.000061658 0.000016931 0.000074289 18 1 -0.000003151 0.000001335 0.000007039 19 1 0.000008911 -0.000001124 0.000007289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319122 RMS 0.000087578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031828677 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 14.25183 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278966 -0.389444 2.029925 2 6 0 0.259066 0.787189 1.655482 3 6 0 1.201048 -1.648087 0.558302 4 6 0 0.199401 -1.642837 1.458476 5 1 0 -1.084404 -0.448063 2.761735 6 1 0 -0.285059 -2.560559 1.788504 7 1 0 1.566158 -2.576706 0.117726 8 1 0 -0.089181 1.730731 2.076630 9 16 0 -1.778028 0.355350 -1.257654 10 8 0 -2.799398 0.656915 -0.337673 11 8 0 -1.298803 -0.772595 -1.947748 12 6 0 1.860413 -0.408538 0.110823 13 6 0 1.343749 0.872839 0.662203 14 6 0 2.884369 -0.465604 -0.757034 15 1 0 3.413370 0.403551 -1.119380 16 1 0 3.263518 -1.390592 -1.166609 17 6 0 1.819546 2.071165 0.284249 18 1 0 2.610280 2.200715 -0.439807 19 1 0 1.454526 3.006860 0.680212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832261 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130198 4.306667 8 H 2.129164 1.090373 3.922553 3.441853 2.491381 9 S 3.689184 3.580866 4.023227 3.909008 4.157171 10 O 3.612888 3.652922 4.703124 4.184233 3.710594 11 O 4.124167 4.224115 3.646372 3.821557 4.725518 12 C 2.874067 2.525875 1.473595 2.469539 3.962429 13 C 2.469256 1.473253 2.527098 2.876144 3.471130 14 C 4.216590 3.779145 2.441709 3.674699 5.304074 15 H 4.917347 4.218610 3.452275 4.600286 6.001522 16 H 4.875379 4.661937 2.701001 4.042711 5.935038 17 C 3.675015 2.442125 3.780276 4.218707 4.573552 18 H 4.599591 3.452028 4.218463 4.918201 5.560268 19 H 4.044947 2.703186 4.663437 4.878597 4.766067 6 7 8 9 10 6 H 0.000000 7 H 2.493745 0.000000 8 H 4.305410 5.013129 0.000000 9 S 4.473317 4.655341 3.982628 0.000000 10 O 4.603767 5.451768 3.785130 1.407304 0.000000 11 O 4.264279 3.965980 4.891364 1.406466 2.624429 12 C 3.471147 2.188056 3.498826 3.961630 4.801060 13 C 3.963558 3.499326 2.188577 3.701235 4.267557 14 C 4.573169 2.638112 4.657847 4.760519 5.808711 15 H 5.560585 3.718139 4.923794 5.193463 6.266876 16 H 4.763813 2.436681 5.612650 5.336084 6.452780 17 C 5.305188 4.657751 2.640410 4.273644 4.870476 18 H 6.001507 4.921868 3.720272 4.830268 5.626576 19 H 5.937223 5.612937 2.441622 4.608171 4.965300 11 12 13 14 15 11 O 0.000000 12 C 3.788258 0.000000 13 C 4.062312 1.487578 0.000000 14 C 4.360158 1.343472 2.485795 0.000000 15 H 4.926874 2.141159 2.770848 1.080077 0.000000 16 H 4.669783 2.136578 3.486142 1.080327 1.801009 17 C 4.774190 2.486096 1.343585 2.941652 2.700257 18 H 5.137644 2.770143 2.140510 2.699077 2.082444 19 H 5.363886 3.486243 2.136970 4.020962 3.721937 16 17 18 19 16 H 0.000000 17 C 4.021667 0.000000 18 H 3.721887 1.079953 0.000000 19 H 5.101057 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603716 0.6737997 0.6572240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0357497418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy IRC.chk" B after Tr= 0.000434 0.000138 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134604744977E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-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 0.000098157 -0.000002614 0.000090590 2 6 0.000115149 0.000005426 0.000122508 3 6 -0.000005558 0.000026423 -0.000006764 4 6 0.000023405 0.000033125 0.000024005 5 1 0.000014152 -0.000002463 0.000007121 6 1 0.000000166 0.000007237 -0.000000536 7 1 -0.000008310 0.000013889 -0.000000591 8 1 0.000018443 -0.000009590 0.000010505 9 16 -0.000246038 -0.000117168 -0.000266657 10 8 0.000081626 0.000010603 -0.000068315 11 8 -0.000307198 -0.000035657 -0.000177997 12 6 0.000033763 0.000016818 0.000040174 13 6 0.000066266 0.000013773 0.000082572 14 6 0.000046018 0.000021159 0.000047604 15 1 0.000003887 -0.000003453 0.000009193 16 1 0.000001278 0.000005086 0.000002387 17 6 0.000059046 0.000017305 0.000070451 18 1 -0.000002897 0.000001413 0.000007014 19 1 0.000008646 -0.000001313 0.000006736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307198 RMS 0.000079773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035725041 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 14.55505 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55505 2 -0.01986 -14.25183 3 -0.01981 -13.94861 4 -0.01975 -13.64538 5 -0.01970 -13.34215 6 -0.01963 -13.03892 7 -0.01957 -12.73568 8 -0.01949 -12.43244 9 -0.01942 -12.12920 10 -0.01933 -11.82596 11 -0.01924 -11.52272 12 -0.01915 -11.21948 13 -0.01905 -10.91625 14 -0.01894 -10.61301 15 -0.01883 -10.30978 16 -0.01871 -10.00655 17 -0.01858 -9.70331 18 -0.01844 -9.40008 19 -0.01829 -9.09684 20 -0.01812 -8.79360 21 -0.01795 -8.49035 22 -0.01775 -8.18711 23 -0.01755 -7.88386 24 -0.01732 -7.58061 25 -0.01707 -7.27736 26 -0.01680 -6.97412 27 -0.01650 -6.67088 28 -0.01618 -6.36765 29 -0.01582 -6.06442 30 -0.01544 -5.76119 31 -0.01501 -5.45797 32 -0.01455 -5.15475 33 -0.01405 -4.85153 34 -0.01349 -4.54830 35 -0.01289 -4.24506 36 -0.01222 -3.94182 37 -0.01150 -3.63857 38 -0.01071 -3.33532 39 -0.00985 -3.03206 40 -0.00891 -2.72881 41 -0.00791 -2.42556 42 -0.00683 -2.12231 43 -0.00569 -1.81908 44 -0.00451 -1.51585 45 -0.00330 -1.21265 46 -0.00213 -0.90946 47 -0.00109 -0.60629 48 -0.00031 -0.30315 49 0.00000 0.00000 50 -0.00040 0.30321 51 -0.00176 0.60639 52 -0.00421 0.90961 53 -0.00771 1.21283 54 -0.01203 1.51606 55 -0.01678 1.81927 56 -0.02156 2.12241 57 -0.02596 2.42539 58 -0.02969 2.72798 59 -0.03265 3.03011 60 -0.03490 3.33216 61 -0.03654 3.63393 62 -0.03770 3.93514 63 -0.03853 4.23679 64 -0.03914 4.53887 65 -0.03957 4.84077 66 -0.03989 5.14247 67 -0.04011 5.44438 68 -0.04028 5.74672 69 -0.04040 6.04944 70 -0.04048 6.35208 71 -0.04052 6.65101 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278966 -0.389444 2.029925 2 6 0 0.259066 0.787189 1.655482 3 6 0 1.201048 -1.648087 0.558302 4 6 0 0.199401 -1.642837 1.458476 5 1 0 -1.084404 -0.448063 2.761735 6 1 0 -0.285059 -2.560559 1.788504 7 1 0 1.566158 -2.576706 0.117726 8 1 0 -0.089181 1.730731 2.076630 9 16 0 -1.778028 0.355350 -1.257654 10 8 0 -2.799398 0.656915 -0.337673 11 8 0 -1.298803 -0.772595 -1.947748 12 6 0 1.860413 -0.408538 0.110823 13 6 0 1.343749 0.872839 0.662203 14 6 0 2.884369 -0.465604 -0.757034 15 1 0 3.413370 0.403551 -1.119380 16 1 0 3.263518 -1.390592 -1.166609 17 6 0 1.819546 2.071165 0.284249 18 1 0 2.610280 2.200715 -0.439807 19 1 0 1.454526 3.006860 0.680212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832261 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130198 4.306667 8 H 2.129164 1.090373 3.922553 3.441853 2.491381 9 S 3.689184 3.580866 4.023227 3.909008 4.157171 10 O 3.612888 3.652922 4.703124 4.184233 3.710594 11 O 4.124167 4.224115 3.646372 3.821557 4.725518 12 C 2.874067 2.525875 1.473595 2.469539 3.962429 13 C 2.469256 1.473253 2.527098 2.876144 3.471130 14 C 4.216590 3.779145 2.441709 3.674699 5.304074 15 H 4.917347 4.218610 3.452275 4.600286 6.001522 16 H 4.875379 4.661937 2.701001 4.042711 5.935038 17 C 3.675015 2.442125 3.780276 4.218707 4.573552 18 H 4.599591 3.452028 4.218463 4.918201 5.560268 19 H 4.044947 2.703186 4.663437 4.878597 4.766067 6 7 8 9 10 6 H 0.000000 7 H 2.493745 0.000000 8 H 4.305410 5.013129 0.000000 9 S 4.473317 4.655341 3.982628 0.000000 10 O 4.603767 5.451768 3.785130 1.407304 0.000000 11 O 4.264279 3.965980 4.891364 1.406466 2.624429 12 C 3.471147 2.188056 3.498826 3.961630 4.801060 13 C 3.963558 3.499326 2.188577 3.701235 4.267557 14 C 4.573169 2.638112 4.657847 4.760519 5.808711 15 H 5.560585 3.718139 4.923794 5.193463 6.266876 16 H 4.763813 2.436681 5.612650 5.336084 6.452780 17 C 5.305188 4.657751 2.640410 4.273644 4.870476 18 H 6.001507 4.921868 3.720272 4.830268 5.626576 19 H 5.937223 5.612937 2.441622 4.608171 4.965300 11 12 13 14 15 11 O 0.000000 12 C 3.788258 0.000000 13 C 4.062312 1.487578 0.000000 14 C 4.360158 1.343472 2.485795 0.000000 15 H 4.926874 2.141159 2.770848 1.080077 0.000000 16 H 4.669783 2.136578 3.486142 1.080327 1.801009 17 C 4.774190 2.486096 1.343585 2.941652 2.700257 18 H 5.137644 2.770143 2.140510 2.699077 2.082444 19 H 5.363886 3.486243 2.136970 4.020962 3.721937 16 17 18 19 16 H 0.000000 17 C 4.021667 0.000000 18 H 3.721887 1.079953 0.000000 19 H 5.101057 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603716 0.6737997 0.6572240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157359 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849236 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848654 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844237 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.855458 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.576789 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.568624 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954158 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.939058 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349395 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843015 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841783 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374972 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840904 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842379 Mulliken charges: 1 1 C -0.122178 2 C -0.195160 3 C -0.150296 4 C -0.157359 5 H 0.150764 6 H 0.151346 7 H 0.153655 8 H 0.155763 9 S 1.144542 10 O -0.576789 11 O -0.568624 12 C 0.045842 13 C 0.060942 14 C -0.349395 15 H 0.156985 16 H 0.158217 17 C -0.374972 18 H 0.159096 19 H 0.157621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028585 2 C -0.039396 3 C 0.003359 4 C -0.006014 9 S 1.144542 10 O -0.576789 11 O -0.568624 12 C 0.045842 13 C 0.060942 14 C -0.034193 17 C -0.058255 APT charges: 1 1 C -0.122178 2 C -0.195160 3 C -0.150296 4 C -0.157359 5 H 0.150764 6 H 0.151346 7 H 0.153655 8 H 0.155763 9 S 1.144542 10 O -0.576789 11 O -0.568624 12 C 0.045842 13 C 0.060942 14 C -0.349395 15 H 0.156985 16 H 0.158217 17 C -0.374972 18 H 0.159096 19 H 0.157621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028585 2 C -0.039396 3 C 0.003359 4 C -0.006014 9 S 1.144542 10 O -0.576789 11 O -0.568624 12 C 0.045842 13 C 0.060942 14 C -0.034193 17 C -0.058255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0533 Y= 0.8408 Z= -0.3470 Tot= 1.3916 N-N= 3.270357497418D+02 E-N=-5.827035453161D+02 KE=-3.416338933994D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.860 -4.342 93.128 -49.889 11.141 61.114 This type of calculation cannot be archived. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:28:42 2018.