Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15016. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\E xtra\Exo TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 0.39484 -2.05567 0.57749 C 0.90411 -1.39151 -0.5359 C 1.41981 -0.00372 -0.3899 C 0.77583 0.80071 0.68214 C -0.27024 0.09749 1.45666 C -0.21692 -1.28272 1.58567 H 2.86159 -0.14454 -1.95945 H 0.33126 -3.13799 0.60072 H 1.19642 -1.941 -1.43281 C 2.40551 0.44645 -1.17812 C 1.11603 2.06861 0.9578 H -0.82111 0.69917 2.18026 H -0.74704 -1.78369 2.39624 H 0.64601 2.65303 1.73498 H 1.87889 2.61384 0.42273 H 2.82508 1.44013 -1.09849 S -1.61993 0.12256 -0.43763 O -1.88379 1.51068 -0.63219 O -0.79446 -0.8154 -1.21495 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 = 100 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 0.394838 -2.055666 0.577486 2 6 0 0.904110 -1.391508 -0.535896 3 6 0 1.419810 -0.003719 -0.389898 4 6 0 0.775826 0.800711 0.682141 5 6 0 -0.270242 0.097489 1.456658 6 6 0 -0.216924 -1.282719 1.585671 7 1 0 2.861592 -0.144542 -1.959445 8 1 0 0.331257 -3.137990 0.600715 9 1 0 1.196419 -1.940998 -1.432809 10 6 0 2.405511 0.446449 -1.178121 11 6 0 1.116027 2.068610 0.957803 12 1 0 -0.821105 0.699168 2.180259 13 1 0 -0.747043 -1.783693 2.396239 14 1 0 0.646005 2.653030 1.734983 15 1 0 1.878885 2.613844 0.422726 16 1 0 2.825081 1.440126 -1.098486 17 16 0 -1.619928 0.122558 -0.437631 18 8 0 -1.883787 1.510682 -0.632194 19 8 0 -0.794461 -0.815403 -1.214949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392869 0.000000 3 C 2.489355 1.487690 0.000000 4 C 2.883573 2.511154 1.486974 0.000000 5 C 2.418957 2.750725 2.505252 1.479411 0.000000 6 C 1.410013 2.401999 2.866638 2.478427 1.387250 7 H 4.021603 2.722710 2.135894 3.495983 4.640767 8 H 1.084439 2.161075 3.462646 3.964548 3.400406 9 H 2.167249 1.091713 2.211474 3.488106 3.828256 10 C 3.658626 2.458606 1.339983 2.498389 3.771404 11 C 4.204094 3.774714 2.490608 1.341378 2.460877 12 H 3.411233 3.837290 3.481588 2.191998 1.090443 13 H 2.164653 3.387850 3.952989 3.454910 2.156153 14 H 4.855379 4.645621 3.488869 2.134576 2.729059 15 H 4.902109 4.232256 2.778982 2.138103 3.466959 16 H 4.575535 3.467678 2.135784 2.789073 4.232311 17 S 3.135985 2.944965 3.042734 2.730095 2.326072 18 O 4.401624 4.025463 3.642234 3.050422 2.993985 19 O 2.483044 1.917851 2.498507 2.945603 2.871526 6 7 8 9 10 6 C 0.000000 7 H 4.831206 0.000000 8 H 2.170869 4.681639 0.000000 9 H 3.397365 2.505474 2.513268 0.000000 10 C 4.183985 1.080624 4.507215 2.688247 0.000000 11 C 3.660926 4.056523 5.277505 4.668880 2.975961 12 H 2.155562 5.604574 4.306586 4.908680 4.664079 13 H 1.090423 5.889062 2.494145 4.296906 5.261956 14 H 4.032005 5.136539 5.909445 5.607402 4.055988 15 H 4.574720 3.774804 5.959063 4.965416 2.745478 16 H 4.885937 1.803817 5.483210 3.767799 1.081561 17 S 2.834956 4.740388 3.939094 3.630489 4.105775 18 O 3.937061 5.198075 5.294963 4.694971 4.452943 19 O 2.897483 3.790917 3.155675 2.297396 3.439978 11 12 13 14 15 11 C 0.000000 12 H 2.668754 0.000000 13 H 4.514462 2.493337 0.000000 14 H 1.080035 2.483598 4.697058 0.000000 15 H 1.079602 3.747646 5.488951 1.800985 0.000000 16 H 2.746667 4.959220 5.946947 3.774660 2.141725 17 S 3.635905 2.797132 3.525130 4.032120 4.380458 18 O 3.440677 3.114119 4.616980 3.648059 4.060483 19 O 4.085137 3.717805 3.739052 4.775675 4.646342 16 17 18 19 16 H 0.000000 17 S 4.683035 0.000000 18 O 4.732425 1.426312 0.000000 19 O 4.266387 1.471526 2.633801 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): 1.2955192 1.1016370 0.9364308 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 349.5550840647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540117888E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877245 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021834 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345797 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005663 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833275 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319887 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832235 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612415 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610831 Mulliken charges: 1 1 C -0.339798 2 C 0.122755 3 C -0.021834 4 C 0.069563 5 C -0.345797 6 C -0.005663 7 H 0.156597 8 H 0.166725 9 H 0.143175 10 C -0.319887 11 C -0.358005 12 H 0.167765 13 H 0.136607 14 H 0.161016 15 H 0.158951 16 H 0.161127 17 S 1.169948 18 O -0.612415 19 O -0.610831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173072 2 C 0.265930 3 C -0.021834 4 C 0.069563 5 C -0.178031 6 C 0.130944 10 C -0.002163 11 C -0.038037 17 S 1.169948 18 O -0.612415 19 O -0.610831 APT charges: 1 1 C -0.339798 2 C 0.122755 3 C -0.021834 4 C 0.069563 5 C -0.345797 6 C -0.005663 7 H 0.156597 8 H 0.166725 9 H 0.143175 10 C -0.319887 11 C -0.358005 12 H 0.167765 13 H 0.136607 14 H 0.161016 15 H 0.158951 16 H 0.161127 17 S 1.169948 18 O -0.612415 19 O -0.610831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173072 2 C 0.265930 3 C -0.021834 4 C 0.069563 5 C -0.178031 6 C 0.130944 10 C -0.002163 11 C -0.038037 17 S 1.169948 18 O -0.612415 19 O -0.610831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495550840647D+02 E-N=-6.274440171932D+02 KE=-3.453928552574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.762 -17.927 123.292 -17.783 5.506 75.213 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 -0.000002300 -0.000000521 0.000002226 2 6 0.000001622 0.000001488 -0.000000663 3 6 -0.000000837 0.000000830 -0.000000536 4 6 -0.000000493 -0.000000758 0.000000280 5 6 0.000000609 0.000001751 -0.000000126 6 6 0.000000624 -0.000002256 -0.000000664 7 1 -0.000000228 0.000000255 0.000000341 8 1 -0.000000064 -0.000000207 0.000000229 9 1 0.000000521 -0.000000209 -0.000000282 10 6 0.000000494 -0.000000076 -0.000000823 11 6 0.000000096 0.000000118 0.000000073 12 1 -0.000000320 -0.000000001 -0.000000519 13 1 -0.000000083 -0.000000126 0.000000022 14 1 -0.000000106 0.000000021 0.000000098 15 1 0.000000021 -0.000000047 -0.000000007 16 1 -0.000000103 -0.000000099 -0.000000005 17 16 -0.000000430 0.000002537 0.000002192 18 8 0.000000077 0.000000016 0.000000144 19 8 0.000000901 -0.000002716 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438958 -2.052209 0.597651 2 6 0 0.928134 -1.379209 -0.532194 3 6 0 1.466625 0.000617 -0.374393 4 6 0 0.823192 0.804057 0.698591 5 6 0 -0.235173 0.102607 1.458074 6 6 0 -0.167931 -1.283940 1.599760 7 1 0 2.907774 -0.142410 -1.944516 8 1 0 0.393983 -3.135174 0.621232 9 1 0 1.228146 -1.934401 -1.423791 10 6 0 2.454345 0.447793 -1.161033 11 6 0 1.164561 2.071185 0.975397 12 1 0 -0.778874 0.700706 2.189981 13 1 0 -0.687591 -1.778011 2.421419 14 1 0 0.693165 2.655806 1.751495 15 1 0 1.929461 2.615596 0.442737 16 1 0 2.878961 1.439291 -1.077088 17 16 0 -1.568350 0.124015 -0.414301 18 8 0 -1.833550 1.512622 -0.615903 19 8 0 -0.727338 -0.819935 -1.190981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403129 0.000000 3 C 2.493002 1.489561 0.000000 4 C 2.883762 2.508485 1.486881 0.000000 5 C 2.416198 2.740479 2.502888 1.479521 0.000000 6 C 1.400991 2.399096 2.866904 2.480759 1.395388 7 H 4.025543 2.728241 2.136037 3.496754 4.638508 8 H 1.084155 2.167746 3.460493 3.963300 3.402847 9 H 2.173228 1.092332 2.214136 3.488215 3.820451 10 C 3.661252 2.462254 1.339538 2.499157 3.769931 11 C 4.203757 3.772790 2.490066 1.341181 2.463236 12 H 3.405462 3.827552 3.479713 2.191242 1.090422 13 H 2.161117 3.390198 3.952306 3.452200 2.160889 14 H 4.854007 4.642391 3.488219 2.134124 2.732532 15 H 4.902448 4.232211 2.778495 2.137981 3.468668 16 H 4.577001 3.470818 2.135008 2.789756 4.232209 17 S 3.128783 2.916507 3.037745 2.724053 2.298610 18 O 4.398297 3.999573 3.638081 3.047660 2.973942 19 O 2.465349 1.867451 2.480643 2.934616 2.847946 6 7 8 9 10 6 C 0.000000 7 H 4.829590 0.000000 8 H 2.168025 4.675344 0.000000 9 H 3.393227 2.510684 2.513922 0.000000 10 C 4.182966 1.080639 4.501024 2.692109 0.000000 11 C 3.663636 4.057669 5.274978 4.669567 2.977126 12 H 2.158803 5.603238 4.307034 4.902169 4.663364 13 H 1.090540 5.887548 2.500473 4.298853 5.259271 14 H 4.035604 5.137606 5.907830 5.607017 4.057080 15 H 4.576476 3.776594 5.954906 4.967719 2.747171 16 H 4.885187 1.804172 5.475869 3.771894 1.081857 17 S 2.828419 4.737956 3.942765 3.616149 4.104208 18 O 3.937538 5.194659 5.300416 4.680665 4.451637 19 O 2.883829 3.773710 3.146714 2.262775 3.425075 11 12 13 14 15 11 C 0.000000 12 H 2.670274 0.000000 13 H 4.509741 2.491172 0.000000 14 H 1.079965 2.486279 4.691910 0.000000 15 H 1.079436 3.748965 5.483423 1.800804 0.000000 16 H 2.747936 4.959738 5.942296 3.776042 2.143621 17 S 3.632015 2.781749 3.526294 4.026796 4.379175 18 O 3.439897 3.105565 4.622425 3.646331 4.061713 19 O 4.078118 3.707547 3.737502 4.770405 4.640095 16 17 18 19 16 H 0.000000 17 S 4.684850 0.000000 18 O 4.735592 1.428007 0.000000 19 O 4.257049 1.483770 2.644852 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): 1.2978825 1.1073565 0.9394515 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 349.8880231938 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.090634 0.004565 0.031539 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907928650128E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001047384 0.000015147 0.001268655 2 6 -0.005355405 0.002574230 -0.003263688 3 6 -0.000020421 0.000350041 -0.000212932 4 6 -0.000021227 0.000190075 0.000054331 5 6 -0.002867198 0.001040723 -0.003505021 6 6 0.000258525 -0.001363064 -0.000538494 7 1 -0.000028516 -0.000001685 -0.000019444 8 1 0.000317126 0.000080941 0.000072160 9 1 -0.000170207 0.000031946 -0.000100453 10 6 0.000151076 -0.000216139 0.000116346 11 6 0.000116559 0.000010481 0.000181737 12 1 -0.000059691 -0.000025630 -0.000093079 13 1 0.000279113 0.000108056 0.000123300 14 1 -0.000011340 0.000006420 0.000000064 15 1 0.000038466 -0.000007107 0.000047879 16 1 0.000085921 -0.000064898 0.000067507 17 16 0.001628484 -0.000039110 0.004309333 18 8 0.000641046 -0.000026883 -0.000079898 19 8 0.006065071 -0.002663545 0.001571697 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065071 RMS 0.001573297 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 = 0.000006225 at pt 44 Maximum DWI gradient std dev = 0.035630920 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434870 -2.051538 0.602097 2 6 0 0.904355 -1.368735 -0.545425 3 6 0 1.466402 0.002278 -0.375016 4 6 0 0.823330 0.804765 0.698857 5 6 0 -0.247638 0.105827 1.442797 6 6 0 -0.166855 -1.288526 1.597394 7 1 0 2.906399 -0.142458 -1.946062 8 1 0 0.410313 -3.134745 0.625336 9 1 0 1.216803 -1.931552 -1.429047 10 6 0 2.455195 0.447002 -1.160720 11 6 0 1.165155 2.071415 0.976111 12 1 0 -0.782286 0.699603 2.184871 13 1 0 -0.675070 -1.774287 2.430898 14 1 0 0.692499 2.656214 1.751225 15 1 0 1.931360 2.615352 0.445166 16 1 0 2.883700 1.436827 -1.073478 17 16 0 -1.565491 0.123577 -0.407459 18 8 0 -1.831518 1.512801 -0.616192 19 8 0 -0.707831 -0.828154 -1.185513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415430 0.000000 3 C 2.497392 1.491513 0.000000 4 C 2.884220 2.505774 1.486853 0.000000 5 C 2.413880 2.730284 2.500620 1.479504 0.000000 6 C 1.390998 2.396998 2.867770 2.483888 1.405221 7 H 4.030652 2.733810 2.136053 3.497428 4.636158 8 H 1.083735 2.175672 3.457881 3.961784 3.406237 9 H 2.179762 1.093240 2.216523 3.488585 3.813527 10 C 3.664961 2.465886 1.338963 2.499801 3.768290 11 C 4.203801 3.770639 2.489503 1.340939 2.465221 12 H 3.399326 3.818023 3.477914 2.190274 1.090455 13 H 2.157162 3.393753 3.951613 3.449156 2.166534 14 H 4.852813 4.638933 3.487579 2.133649 2.735591 15 H 4.903465 4.231898 2.777957 2.137830 3.470016 16 H 4.579629 3.473877 2.134131 2.790304 4.231841 17 S 3.122782 2.888974 3.034492 2.719268 2.271673 18 O 4.396050 3.974074 3.635399 3.046127 2.954267 19 O 2.449078 1.816889 2.464510 2.926043 2.827033 6 7 8 9 10 6 C 0.000000 7 H 4.828503 0.000000 8 H 2.164843 4.668653 0.000000 9 H 3.389297 2.514537 2.513680 0.000000 10 C 4.182631 1.080652 4.494492 2.695020 0.000000 11 C 3.667349 4.058603 5.272280 4.670245 2.978081 12 H 2.162531 5.601792 4.307745 4.896911 4.662411 13 H 1.090402 5.886218 2.507780 4.301522 5.256654 14 H 4.040189 5.138467 5.906138 5.606836 4.057972 15 H 4.579345 3.778120 5.950602 4.969668 2.748639 16 H 4.885385 1.804455 5.468353 3.775043 1.082119 17 S 2.823057 4.736652 3.948054 3.606710 4.103404 18 O 3.939353 5.191945 5.307248 4.670820 4.450657 19 O 2.872137 3.756497 3.138437 2.231818 3.410480 11 12 13 14 15 11 C 0.000000 12 H 2.671235 0.000000 13 H 4.504693 2.488404 0.000000 14 H 1.079905 2.488245 4.686314 0.000000 15 H 1.079277 3.749739 5.477731 1.800621 0.000000 16 H 2.748984 4.959818 5.937740 3.777196 2.145263 17 S 3.628328 2.768644 3.528598 4.021527 4.377657 18 O 3.439118 3.099699 4.628939 3.644546 4.062186 19 O 4.072861 3.701226 3.738271 4.767198 4.634887 16 17 18 19 16 H 0.000000 17 S 4.686524 0.000000 18 O 4.737949 1.429784 0.000000 19 O 4.247562 1.498913 2.658359 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): 1.2996146 1.1124359 0.9419792 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 350.1659735777 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000199 0.000030 0.000090 Rot= 1.000000 0.000020 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754941297140E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002050432 0.000092246 0.002278730 2 6 -0.012115062 0.005475588 -0.006909449 3 6 -0.000030121 0.000798790 -0.000347449 4 6 0.000118746 0.000389442 0.000136493 5 6 -0.006396906 0.001868064 -0.007837015 6 6 0.000408916 -0.002484290 -0.000960636 7 1 -0.000064899 0.000000512 -0.000057821 8 1 0.000725532 0.000101788 0.000169584 9 1 -0.000438198 0.000117857 -0.000187953 10 6 0.000398204 -0.000409885 0.000201520 11 6 0.000276442 0.000077660 0.000378764 12 1 -0.000147043 -0.000057413 -0.000226973 13 1 0.000598819 0.000213291 0.000353144 14 1 -0.000031344 0.000022473 -0.000008812 15 1 0.000087850 -0.000009542 0.000098350 16 1 0.000197086 -0.000120169 0.000147378 17 16 0.003607930 -0.000311527 0.009623350 18 8 0.001397623 0.000119183 -0.000194494 19 8 0.013456858 -0.005884069 0.003343289 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456858 RMS 0.003465771 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 = 0.000004246 at pt 70 Maximum DWI gradient std dev = 0.011260400 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430889 -2.051107 0.606544 2 6 0 0.880743 -1.358180 -0.558668 3 6 0 1.466396 0.003830 -0.375538 4 6 0 0.823678 0.805445 0.699167 5 6 0 -0.260048 0.109228 1.427526 6 6 0 -0.165963 -1.293201 1.595377 7 1 0 2.905003 -0.142478 -1.947555 8 1 0 0.427334 -3.134163 0.629404 9 1 0 1.207028 -1.928966 -1.433475 10 6 0 2.456024 0.446259 -1.160389 11 6 0 1.165721 2.071636 0.976821 12 1 0 -0.785580 0.698539 2.179840 13 1 0 -0.661993 -1.770191 2.440793 14 1 0 0.691775 2.656697 1.750898 15 1 0 1.933201 2.615135 0.447459 16 1 0 2.888242 1.434445 -1.070147 17 16 0 -1.562930 0.123315 -0.400392 18 8 0 -1.829515 1.513148 -0.616493 19 8 0 -0.688254 -0.836804 -1.180917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428368 0.000000 3 C 2.501905 1.493853 0.000000 4 C 2.884918 2.503333 1.486830 0.000000 5 C 2.412147 2.720231 2.498551 1.479759 0.000000 6 C 1.381465 2.395772 2.869040 2.487347 1.415568 7 H 4.035781 2.739447 2.135939 3.497944 4.633798 8 H 1.083303 2.184310 3.454932 3.960109 3.410143 9 H 2.186089 1.094325 2.218604 3.488857 3.806820 10 C 3.668795 2.469732 1.338319 2.500304 3.766688 11 C 4.204057 3.768630 2.488996 1.340644 2.467184 12 H 3.393466 3.808694 3.476201 2.189414 1.090618 13 H 2.153549 3.398022 3.950811 3.445922 2.172667 14 H 4.851909 4.635627 3.487043 2.133230 2.738637 15 H 4.904698 4.231689 2.777435 2.137611 3.471375 16 H 4.582461 3.477128 2.133257 2.790796 4.231584 17 S 3.117266 2.862065 3.031784 2.714816 2.244768 18 O 4.394219 3.948843 3.633060 3.044870 2.934660 19 O 2.433521 1.766572 2.449045 2.918499 2.807546 6 7 8 9 10 6 C 0.000000 7 H 4.827771 0.000000 8 H 2.162000 4.661517 0.000000 9 H 3.385741 2.517725 2.513143 0.000000 10 C 4.182676 1.080659 4.487578 2.697454 0.000000 11 C 3.671256 4.059481 5.269369 4.670766 2.978993 12 H 2.166230 5.600278 4.308668 4.891863 4.661413 13 H 1.090088 5.884769 2.515588 4.304462 5.253873 14 H 4.044947 5.139291 5.904382 5.606605 4.058842 15 H 4.582499 3.779540 5.946021 4.971328 2.750008 16 H 4.886025 1.804664 5.460468 3.777701 1.082344 17 S 2.818001 4.735693 3.953833 3.598859 4.102911 18 O 3.941493 5.189266 5.314426 4.662210 4.449710 19 O 2.861624 3.739160 3.130440 2.201976 3.396050 11 12 13 14 15 11 C 0.000000 12 H 2.672120 0.000000 13 H 4.499265 2.485558 0.000000 14 H 1.079868 2.490171 4.680382 0.000000 15 H 1.079186 3.750501 5.471700 1.800505 0.000000 16 H 2.750123 4.959934 5.933006 3.778447 2.146920 17 S 3.624666 2.755495 3.531201 4.016188 4.376180 18 O 3.438312 3.094004 4.635776 3.642684 4.062561 19 O 4.068425 3.696138 3.740144 4.764931 4.630283 16 17 18 19 16 H 0.000000 17 S 4.688344 0.000000 18 O 4.740172 1.431573 0.000000 19 O 4.238180 1.515291 2.672700 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): 1.3011135 1.1172075 0.9442933 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 350.4235190756 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484248538118E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002945427 0.000104680 0.003177179 2 6 -0.018844064 0.008379594 -0.010461908 3 6 0.000052259 0.001201424 -0.000428933 4 6 0.000356013 0.000574071 0.000215872 5 6 -0.009975642 0.002682566 -0.012250648 6 6 0.000444459 -0.003513290 -0.001213513 7 1 -0.000103001 0.000003313 -0.000094323 8 1 0.001178573 0.000127253 0.000264820 9 1 -0.000614318 0.000180658 -0.000244719 10 6 0.000660729 -0.000590754 0.000299361 11 6 0.000428494 0.000142376 0.000595993 12 1 -0.000238584 -0.000079957 -0.000360009 13 1 0.000946767 0.000337455 0.000617937 14 1 -0.000055041 0.000041421 -0.000020483 15 1 0.000137406 -0.000014101 0.000150631 16 1 0.000303776 -0.000178528 0.000218273 17 16 0.005237802 -0.000405819 0.015449613 18 8 0.002176721 0.000393626 -0.000343570 19 8 0.020853077 -0.009385985 0.004428426 ------------------------------------------------------------------- Cartesian Forces: Max 0.020853077 RMS 0.005373008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004326 at pt 26 Maximum DWI gradient std dev = 0.006972417 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427181 -2.050823 0.610630 2 6 0 0.857201 -1.347685 -0.571721 3 6 0 1.466492 0.005316 -0.376017 4 6 0 0.824175 0.806133 0.699426 5 6 0 -0.272595 0.112587 1.412099 6 6 0 -0.165342 -1.297602 1.593756 7 1 0 2.903486 -0.142487 -1.949062 8 1 0 0.445241 -3.133299 0.633425 9 1 0 1.198427 -1.926455 -1.437185 10 6 0 2.456875 0.445516 -1.160013 11 6 0 1.166264 2.071835 0.977589 12 1 0 -0.789270 0.697569 2.174390 13 1 0 -0.648193 -1.765578 2.451158 14 1 0 0.690923 2.657293 1.750494 15 1 0 1.935191 2.614844 0.449838 16 1 0 2.892856 1.431963 -1.066904 17 16 0 -1.560532 0.123128 -0.392988 18 8 0 -1.827441 1.513590 -0.616843 19 8 0 -0.668712 -0.845704 -1.177104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441275 0.000000 3 C 2.506262 1.496713 0.000000 4 C 2.885773 2.501167 1.486760 0.000000 5 C 2.410888 2.710051 2.496655 1.480477 0.000000 6 C 1.372939 2.395285 2.870624 2.490917 1.425881 7 H 4.040527 2.745333 2.135713 3.498272 4.631410 8 H 1.082867 2.193287 3.451497 3.958165 3.414293 9 H 2.191765 1.095645 2.220287 3.488869 3.800002 10 C 3.672403 2.473988 1.337642 2.500654 3.765184 11 C 4.204428 3.766829 2.488551 1.340299 2.469366 12 H 3.388031 3.799349 3.474514 2.188723 1.090983 13 H 2.150660 3.402741 3.949794 3.442401 2.179041 14 H 4.851310 4.632513 3.486622 2.132907 2.741971 15 H 4.905955 4.231700 2.776931 2.137308 3.472975 16 H 4.585136 3.480739 2.132407 2.791241 4.231582 17 S 3.111963 2.835607 3.029363 2.710478 2.217484 18 O 4.392613 3.923804 3.630824 3.043703 2.914955 19 O 2.418529 1.716648 2.434146 2.911810 2.789122 6 7 8 9 10 6 C 0.000000 7 H 4.827375 0.000000 8 H 2.159821 4.653726 0.000000 9 H 3.382591 2.520275 2.512208 0.000000 10 C 4.183028 1.080651 4.480068 2.699400 0.000000 11 C 3.675043 4.060351 5.266094 4.671026 2.979922 12 H 2.169592 5.598661 4.309772 4.886708 4.660390 13 H 1.089626 5.883093 2.523967 4.307563 5.250804 14 H 4.049562 5.140128 5.902470 5.606211 4.059753 15 H 4.585632 3.780898 5.940943 4.972632 2.751319 16 H 4.886942 1.804774 5.451931 3.779837 1.082509 17 S 2.812860 4.734910 3.959920 3.592073 4.102660 18 O 3.943618 5.186432 5.321826 4.654326 4.448728 19 O 2.852237 3.721697 3.122819 2.172986 3.381839 11 12 13 14 15 11 C 0.000000 12 H 2.673024 0.000000 13 H 4.493261 2.482659 0.000000 14 H 1.079858 2.492224 4.673965 0.000000 15 H 1.079180 3.751362 5.465094 1.800475 0.000000 16 H 2.751455 4.960179 5.927905 3.779904 2.148682 17 S 3.620961 2.741579 3.533942 4.010680 4.374824 18 O 3.437459 3.087826 4.642866 3.640672 4.063000 19 O 4.064711 3.691712 3.743110 4.763446 4.626299 16 17 18 19 16 H 0.000000 17 S 4.690403 0.000000 18 O 4.742407 1.433435 0.000000 19 O 4.229028 1.532585 2.687530 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): 1.3025111 1.1217569 0.9464663 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 350.6701060846 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107216300313E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003468672 0.000081444 0.003602275 2 6 -0.024139593 0.010621512 -0.013142036 3 6 0.000099047 0.001496381 -0.000509975 4 6 0.000571913 0.000742039 0.000191153 5 6 -0.013067600 0.003276407 -0.016022051 6 6 0.000298201 -0.004066932 -0.001209174 7 1 -0.000144592 0.000003099 -0.000128072 8 1 0.001597937 0.000174459 0.000336433 9 1 -0.000707230 0.000232574 -0.000264788 10 6 0.000909290 -0.000776210 0.000423751 11 6 0.000544117 0.000172740 0.000851336 12 1 -0.000358012 -0.000087836 -0.000516225 13 1 0.001271418 0.000472165 0.000858618 14 1 -0.000083803 0.000062274 -0.000035619 15 1 0.000194200 -0.000028936 0.000212829 16 1 0.000409194 -0.000239642 0.000282509 17 16 0.006466333 -0.000458290 0.020967522 18 8 0.002955502 0.000605163 -0.000538283 19 8 0.026652351 -0.012282410 0.004639797 ------------------------------------------------------------------- Cartesian Forces: Max 0.026652351 RMS 0.006928411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790744 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423834 -2.050590 0.614158 2 6 0 0.833819 -1.337377 -0.584434 3 6 0 1.466578 0.006760 -0.376509 4 6 0 0.824737 0.806855 0.699552 5 6 0 -0.285483 0.115787 1.396308 6 6 0 -0.165029 -1.301497 1.592507 7 1 0 2.901757 -0.142520 -1.950646 8 1 0 0.464223 -3.131996 0.637386 9 1 0 1.190722 -1.923885 -1.440304 10 6 0 2.457787 0.444720 -1.159568 11 6 0 1.166796 2.071994 0.978479 12 1 0 -0.793829 0.696764 2.168032 13 1 0 -0.633494 -1.760268 2.462037 14 1 0 0.689872 2.658021 1.749991 15 1 0 1.937527 2.614371 0.452552 16 1 0 2.897809 1.429207 -1.063547 17 16 0 -1.558188 0.122946 -0.385091 18 8 0 -1.825190 1.514040 -0.617281 19 8 0 -0.649364 -0.854693 -1.174092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453748 0.000000 3 C 2.510264 1.500107 0.000000 4 C 2.886695 2.499286 1.486613 0.000000 5 C 2.409997 2.699604 2.494892 1.481766 0.000000 6 C 1.365675 2.395424 2.872403 2.494424 1.435862 7 H 4.044632 2.751470 2.135399 3.498410 4.628965 8 H 1.082409 2.202295 3.447388 3.955803 3.418497 9 H 2.196584 1.097217 2.221519 3.488534 3.792863 10 C 3.675546 2.478693 1.336969 2.500864 3.763805 11 C 4.204810 3.765286 2.488183 1.339919 2.471931 12 H 3.383073 3.789859 3.472784 2.188220 1.091562 13 H 2.148695 3.407760 3.948422 3.438446 2.185514 14 H 4.850970 4.629629 3.486325 2.132704 2.745789 15 H 4.907061 4.232000 2.776467 2.136920 3.474963 16 H 4.587400 3.484766 2.131619 2.791678 4.231939 17 S 3.106633 2.809622 3.027008 2.706013 2.189339 18 O 4.391030 3.898972 3.628444 3.042412 2.894883 19 O 2.404113 1.667487 2.419804 2.905900 2.771497 6 7 8 9 10 6 C 0.000000 7 H 4.827249 0.000000 8 H 2.158458 4.645045 0.000000 9 H 3.379847 2.522172 2.510802 0.000000 10 C 4.183581 1.080631 4.471715 2.700843 0.000000 11 C 3.678482 4.061272 5.262268 4.670988 2.980927 12 H 2.172479 5.596897 4.311029 4.881222 4.659340 13 H 1.089042 5.881061 2.532977 4.310777 5.247286 14 H 4.053817 5.141029 5.900263 5.605595 4.060759 15 H 4.588492 3.782267 5.935109 4.973569 2.752633 16 H 4.887979 1.804796 5.442434 3.781444 1.082615 17 S 2.807280 4.734188 3.966138 3.586014 4.102609 18 O 3.945447 5.183250 5.329283 4.646764 4.447630 19 O 2.843991 3.704144 3.115708 2.144751 3.367948 11 12 13 14 15 11 C 0.000000 12 H 2.674013 0.000000 13 H 4.486448 2.479748 0.000000 14 H 1.079868 2.494524 4.666859 0.000000 15 H 1.079258 3.752385 5.457622 1.800527 0.000000 16 H 2.753080 4.960621 5.922212 3.781662 2.150653 17 S 3.617132 2.726159 3.536621 4.004865 4.373655 18 O 3.436531 3.080522 4.650100 3.638435 4.063657 19 O 4.061711 3.687503 3.747232 4.762664 4.623027 16 17 18 19 16 H 0.000000 17 S 4.692816 0.000000 18 O 4.744794 1.435390 0.000000 19 O 4.220291 1.550568 2.702499 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): 1.3039283 1.1261511 0.9485558 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 350.9128854202 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345254583794E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003515246 0.000121652 0.003437976 2 6 -0.026966892 0.011731951 -0.014404519 3 6 0.000037879 0.001658476 -0.000608013 4 6 0.000661003 0.000880941 0.000025249 5 6 -0.015325412 0.003492516 -0.018724363 6 6 0.000005853 -0.003953020 -0.001029061 7 1 -0.000186871 -0.000001479 -0.000157171 8 1 0.001923202 0.000244352 0.000376383 9 1 -0.000720430 0.000269885 -0.000253910 10 6 0.001130338 -0.000973903 0.000568649 11 6 0.000614114 0.000149157 0.001143514 12 1 -0.000509231 -0.000076756 -0.000694224 13 1 0.001530272 0.000606891 0.001032147 14 1 -0.000117060 0.000081941 -0.000052906 15 1 0.000260041 -0.000057182 0.000289696 16 1 0.000510149 -0.000302750 0.000341489 17 16 0.007304882 -0.000608000 0.025559225 18 8 0.003714921 0.000632872 -0.000779489 19 8 0.029648486 -0.013897544 0.003929329 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648486 RMS 0.007879232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919610 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52534 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420890 -2.050293 0.617062 2 6 0 0.810883 -1.327392 -0.596666 3 6 0 1.466564 0.008181 -0.377061 4 6 0 0.825260 0.807635 0.699468 5 6 0 -0.298973 0.118783 1.379847 6 6 0 -0.165028 -1.304737 1.591540 7 1 0 2.899737 -0.142618 -1.952366 8 1 0 0.484535 -3.130067 0.641335 9 1 0 1.183807 -1.921217 -1.442933 10 6 0 2.458804 0.443807 -1.159023 11 6 0 1.167328 2.072088 0.979566 12 1 0 -0.799712 0.696207 2.160276 13 1 0 -0.617660 -1.754019 2.473476 14 1 0 0.688534 2.658886 1.749365 15 1 0 1.940423 2.613593 0.455907 16 1 0 2.903373 1.425999 -1.059870 17 16 0 -1.555805 0.122707 -0.376481 18 8 0 -1.822624 1.514402 -0.617855 19 8 0 -0.630493 -0.863592 -1.172013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465543 0.000000 3 C 2.513768 1.503961 0.000000 4 C 2.887569 2.497701 1.486375 0.000000 5 C 2.409343 2.688830 2.493206 1.483689 0.000000 6 C 1.359692 2.396072 2.874236 2.497714 1.445394 7 H 4.047946 2.757702 2.135021 3.498380 4.626416 8 H 1.081921 2.211061 3.442400 3.952843 3.422618 9 H 2.200519 1.099031 2.222299 3.487847 3.785278 10 C 3.678057 2.483754 1.336329 2.500966 3.762557 11 C 4.205069 3.764044 2.487909 1.339518 2.475008 12 H 3.378556 3.780172 3.470946 2.187901 1.092349 13 H 2.147705 3.412992 3.946504 3.433830 2.192025 14 H 4.850784 4.627012 3.486151 2.132629 2.750243 15 H 4.907829 4.232627 2.776067 2.136445 3.477447 16 H 4.589055 3.489159 2.130929 2.792168 4.232736 17 S 3.101029 2.784328 3.024538 2.701159 2.159705 18 O 4.389240 3.874481 3.625664 3.040748 2.874034 19 O 2.390492 1.619784 2.406155 2.900803 2.754442 6 7 8 9 10 6 C 0.000000 7 H 4.827274 0.000000 8 H 2.157928 4.635228 0.000000 9 H 3.377489 2.523361 2.508879 0.000000 10 C 4.184196 1.080606 4.462242 2.701770 0.000000 11 C 3.681390 4.062313 5.257664 4.670681 2.982076 12 H 2.174870 5.594942 4.312406 4.875282 4.658260 13 H 1.088366 5.878501 2.542652 4.314105 5.243102 14 H 4.057559 5.142048 5.897569 5.604766 4.061915 15 H 4.590849 3.783750 5.928206 4.974190 2.754032 16 H 4.888965 1.804750 5.431631 3.782526 1.082670 17 S 2.800886 4.733463 3.972339 3.580562 4.102751 18 O 3.946719 5.179511 5.336632 4.639274 4.446309 19 O 2.836986 3.686636 3.109410 2.117464 3.354581 11 12 13 14 15 11 C 0.000000 12 H 2.675140 0.000000 13 H 4.478509 2.476861 0.000000 14 H 1.079891 2.497165 4.658777 0.000000 15 H 1.079409 3.753610 5.448891 1.800642 0.000000 16 H 2.755101 4.961328 5.915633 3.783824 2.152959 17 S 3.613088 2.708452 3.538993 3.998560 4.372756 18 O 3.435488 3.071450 4.657342 3.635861 4.064691 19 O 4.059516 3.683172 3.752680 4.762576 4.620666 16 17 18 19 16 H 0.000000 17 S 4.695728 0.000000 18 O 4.747446 1.437452 0.000000 19 O 4.212246 1.569031 2.717190 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): 1.3054887 1.1304402 0.9506055 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 351.1569474714 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831430090591E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003132593 0.000289340 0.002838508 2 6 -0.026760512 0.011527035 -0.014097852 3 6 -0.000132536 0.001689753 -0.000714688 4 6 0.000551794 0.000978701 -0.000266987 5 6 -0.016596079 0.003342064 -0.020210335 6 6 -0.000338481 -0.003234688 -0.000827386 7 1 -0.000223458 -0.000011111 -0.000178334 8 1 0.002117647 0.000330948 0.000389321 9 1 -0.000655924 0.000282853 -0.000219670 10 6 0.001318080 -0.001182475 0.000720346 11 6 0.000640206 0.000060180 0.001460906 12 1 -0.000677005 -0.000047208 -0.000875844 13 1 0.001696146 0.000732182 0.001112673 14 1 -0.000153014 0.000096062 -0.000069615 15 1 0.000332121 -0.000097833 0.000381668 16 1 0.000598620 -0.000363895 0.000393135 17 16 0.007714503 -0.000899620 0.028891521 18 8 0.004444876 0.000428515 -0.001055574 19 8 0.029255608 -0.013920802 0.002328206 ------------------------------------------------------------------- Cartesian Forces: Max 0.029255608 RMS 0.008128734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418391 -2.049789 0.619363 2 6 0 0.788956 -1.317931 -0.608250 3 6 0 1.466374 0.009606 -0.377716 4 6 0 0.825607 0.808501 0.699085 5 6 0 -0.313396 0.121580 1.362299 6 6 0 -0.165328 -1.307193 1.590708 7 1 0 2.897363 -0.142843 -1.954273 8 1 0 0.506513 -3.127288 0.645419 9 1 0 1.177784 -1.918510 -1.445138 10 6 0 2.459989 0.442696 -1.158338 11 6 0 1.167873 2.072072 0.980955 12 1 0 -0.807425 0.696001 2.150580 13 1 0 -0.600378 -1.746481 2.485517 14 1 0 0.686786 2.659880 1.748588 15 1 0 1.944156 2.612347 0.460318 16 1 0 2.909846 1.422133 -1.055656 17 16 0 -1.553322 0.122345 -0.366844 18 8 0 -1.819544 1.514568 -0.618625 19 8 0 -0.612572 -0.872172 -1.171170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476472 0.000000 3 C 2.516652 1.508110 0.000000 4 C 2.888252 2.496434 1.486040 0.000000 5 C 2.408798 2.677767 2.491540 1.486284 0.000000 6 C 1.354875 2.397121 2.875952 2.500620 1.454471 7 H 4.050352 2.763692 2.134597 3.498219 4.623694 8 H 1.081411 2.219287 3.436312 3.949068 3.426560 9 H 2.203651 1.101029 2.222680 3.486877 3.777206 10 C 3.679786 2.488927 1.335743 2.501007 3.761435 11 C 4.205021 3.763146 2.487741 1.339107 2.478709 12 H 3.374406 3.770345 3.468945 2.187759 1.093349 13 H 2.147653 3.418377 3.943781 3.428222 2.198552 14 H 4.850584 4.624728 3.486098 2.132682 2.755459 15 H 4.908031 4.233605 2.775760 2.135890 3.480522 16 H 4.589911 3.493752 2.130364 2.792797 4.234057 17 S 3.094902 2.760242 3.021819 2.695610 2.127757 18 O 4.386981 3.850640 3.622182 3.038374 2.851834 19 O 2.378166 1.574757 2.393557 2.896700 2.737793 6 7 8 9 10 6 C 0.000000 7 H 4.827285 0.000000 8 H 2.158168 4.624011 0.000000 9 H 3.375503 2.523720 2.506427 0.000000 10 C 4.184693 1.080586 4.451337 2.702147 0.000000 11 C 3.683565 4.063563 5.251983 4.670200 2.983454 12 H 2.176817 5.592757 4.313872 4.868872 4.657156 13 H 1.087624 5.875167 2.552998 4.317581 5.237941 14 H 4.060627 5.143256 5.894133 5.603804 4.063295 15 H 4.592439 3.785489 5.919839 4.974612 2.755634 16 H 4.889699 1.804666 5.419124 3.783072 1.082687 17 S 2.793227 4.732742 3.978406 3.575856 4.103139 18 O 3.947141 5.174957 5.343705 4.631752 4.444615 19 O 2.831473 3.669444 3.104496 2.091712 3.342107 11 12 13 14 15 11 C 0.000000 12 H 2.676452 0.000000 13 H 4.468978 2.474020 0.000000 14 H 1.079919 2.500217 4.649288 0.000000 15 H 1.079618 3.755072 5.438333 1.800799 0.000000 16 H 2.757657 4.962391 5.907766 3.786529 2.155770 17 S 3.608725 2.687539 3.540703 3.991519 4.372260 18 O 3.434259 3.059892 4.664387 3.632786 4.066286 19 O 4.058349 3.678472 3.759777 4.763267 4.619577 16 17 18 19 16 H 0.000000 17 S 4.699338 0.000000 18 O 4.750439 1.439636 0.000000 19 O 4.205308 1.587770 2.731047 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): 1.3073268 1.1346483 0.9526460 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 351.4046460915 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130790225140E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002420226 0.000590376 0.002057473 2 6 -0.023472438 0.010059895 -0.012383226 3 6 -0.000360151 0.001608900 -0.000809111 4 6 0.000213957 0.001031239 -0.000651834 5 6 -0.016825779 0.002937421 -0.020458767 6 6 -0.000641016 -0.002093477 -0.000737764 7 1 -0.000245648 -0.000026227 -0.000186539 8 1 0.002160561 0.000422606 0.000388134 9 1 -0.000518635 0.000261674 -0.000170170 10 6 0.001472422 -0.001388960 0.000864876 11 6 0.000626787 -0.000101172 0.001789153 12 1 -0.000834084 -0.000003018 -0.001031321 13 1 0.001750456 0.000838369 0.001087003 14 1 -0.000188993 0.000100214 -0.000082464 15 1 0.000404300 -0.000147947 0.000485793 16 1 0.000662966 -0.000416129 0.000430880 17 16 0.007581735 -0.001320091 0.030785096 18 8 0.005137710 0.000005228 -0.001350069 19 8 0.025496078 -0.012358902 -0.000027141 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785096 RMS 0.007719115 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= -0.0008701698 Current lowest Hessian eigenvalue = 0.0001211924 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029007 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416444 -2.048893 0.621125 2 6 0 0.769014 -1.309342 -0.618930 3 6 0 1.465948 0.011056 -0.378520 4 6 0 0.825569 0.809495 0.698258 5 6 0 -0.329108 0.124222 1.343196 6 6 0 -0.165914 -1.308668 1.589803 7 1 0 2.894610 -0.143301 -1.956377 8 1 0 0.530480 -3.123385 0.649936 9 1 0 1.172995 -1.915943 -1.446935 10 6 0 2.461438 0.441281 -1.157448 11 6 0 1.168446 2.071859 0.982808 12 1 0 -0.817537 0.696303 2.138351 13 1 0 -0.581369 -1.737165 2.498108 14 1 0 0.684442 2.660968 1.747643 15 1 0 1.949115 2.610386 0.466406 16 1 0 2.917559 1.417365 -1.050687 17 16 0 -1.550734 0.121770 -0.355759 18 8 0 -1.815651 1.514390 -0.619694 19 8 0 -0.596404 -0.880077 -1.172090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486263 0.000000 3 C 2.518758 1.512271 0.000000 4 C 2.888550 2.495527 1.485612 0.000000 5 C 2.408249 2.666630 2.489847 1.489571 0.000000 6 C 1.351078 2.398456 2.877315 2.502900 1.463087 7 H 4.051679 2.768858 2.134136 3.497977 4.620726 8 H 1.080910 2.226583 3.428927 3.944231 3.430227 9 H 2.206109 1.103067 2.222759 3.485767 3.768742 10 C 3.680528 2.493788 1.335224 2.501059 3.760438 11 C 4.204394 3.762663 2.487696 1.338692 2.483111 12 H 3.370576 3.760632 3.466771 2.187801 1.094582 13 H 2.148457 3.423812 3.939894 3.421170 2.205044 14 H 4.850119 4.622898 3.486166 2.132856 2.761510 15 H 4.907332 4.234957 2.775584 2.135257 3.484261 16 H 4.589715 3.498227 2.129951 2.793696 4.236005 17 S 3.088021 2.738353 3.018799 2.689003 2.092565 18 O 4.383933 3.828049 3.617605 3.034784 2.827598 19 O 2.368040 1.534477 2.382680 2.893936 2.721531 6 7 8 9 10 6 C 0.000000 7 H 4.827036 0.000000 8 H 2.159054 4.611169 0.000000 9 H 3.373905 2.523044 2.503519 0.000000 10 C 4.184816 1.080583 4.438702 2.701924 0.000000 11 C 3.684688 4.065143 5.244842 4.669715 2.985182 12 H 2.178400 5.590327 4.315385 4.862131 4.656071 13 H 1.086844 5.870712 2.563895 4.321240 5.231385 14 H 4.062761 5.144758 5.889601 5.602867 4.065007 15 H 4.592860 3.787695 5.909513 4.975027 2.757607 16 H 4.889913 1.804572 5.404505 3.783049 1.082675 17 S 2.783720 4.732159 3.984208 3.572343 4.103939 18 O 3.946285 5.169257 5.350257 4.624231 4.442323 19 O 2.827909 3.653097 3.101947 2.068653 3.331155 11 12 13 14 15 11 C 0.000000 12 H 2.677977 0.000000 13 H 4.457202 2.471228 0.000000 14 H 1.079945 2.503697 4.637784 0.000000 15 H 1.079873 3.756791 5.425160 1.800979 0.000000 16 H 2.760953 4.963953 5.898093 3.789988 2.159341 17 S 3.603964 2.662377 3.541167 3.983446 4.372427 18 O 3.432728 3.045046 4.670840 3.628965 4.068696 19 O 4.058597 3.673267 3.768976 4.764914 4.620354 16 17 18 19 16 H 0.000000 17 S 4.703949 0.000000 18 O 4.753782 1.441954 0.000000 19 O 4.200109 1.606500 2.743206 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): 1.3096002 1.1387501 0.9546926 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 351.6544136182 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173802382709E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001475865 0.000983763 0.001320495 2 6 -0.017753234 0.007633649 -0.009699495 3 6 -0.000567471 0.001435810 -0.000871170 4 6 -0.000335907 0.001043718 -0.001093096 5 6 -0.015973916 0.002425776 -0.019441698 6 6 -0.000833777 -0.000735319 -0.000828534 7 1 -0.000242734 -0.000047144 -0.000174874 8 1 0.002041431 0.000503007 0.000387522 9 1 -0.000328203 0.000204696 -0.000114038 10 6 0.001598036 -0.001566241 0.000989898 11 6 0.000577590 -0.000335065 0.002111659 12 1 -0.000943038 0.000049852 -0.001120691 13 1 0.001676731 0.000912418 0.000951134 14 1 -0.000221014 0.000090326 -0.000087333 15 1 0.000467100 -0.000203256 0.000595312 16 1 0.000688797 -0.000449562 0.000444110 17 16 0.006733221 -0.001845007 0.031056502 18 8 0.005775077 -0.000577044 -0.001646772 19 8 0.019117177 -0.009524374 -0.002778933 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056502 RMS 0.006826705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887183 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44001 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415303 -2.047361 0.622430 2 6 0 0.752492 -1.302161 -0.628340 3 6 0 1.465248 0.012533 -0.379526 4 6 0 0.824825 0.810677 0.696760 5 6 0 -0.346218 0.126794 1.322365 6 6 0 -0.166757 -1.308824 1.588540 7 1 0 2.891617 -0.144179 -1.958551 8 1 0 0.556349 -3.118077 0.655360 9 1 0 1.169978 -1.913827 -1.448310 10 6 0 2.463291 0.439431 -1.156266 11 6 0 1.169052 2.071305 0.985364 12 1 0 -0.830432 0.697339 2.123239 13 1 0 -0.560784 -1.725553 2.510820 14 1 0 0.681262 2.662031 1.746573 15 1 0 1.955791 2.607362 0.475038 16 1 0 2.926758 1.411483 -1.044830 17 16 0 -1.548197 0.120837 -0.342847 18 8 0 -1.810517 1.513657 -0.621215 19 8 0 -0.583186 -0.886733 -1.175462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494472 0.000000 3 C 2.519814 1.516031 0.000000 4 C 2.888185 2.495037 1.485116 0.000000 5 C 2.407649 2.655999 2.488152 1.493459 0.000000 6 C 1.348183 2.399921 2.877969 2.504154 1.471072 7 H 4.051629 2.772407 2.133636 3.497721 4.617512 8 H 1.080468 2.232467 3.420205 3.938134 3.433469 9 H 2.208016 1.104890 2.222689 3.484735 3.760270 10 C 3.679966 2.497735 1.334787 2.501220 3.759614 11 C 4.202769 3.762690 2.487810 1.338270 2.488119 12 H 3.367144 3.751645 3.464526 2.188050 1.096076 13 H 2.149959 3.429035 3.934444 3.412211 2.211256 14 H 4.849001 4.621700 3.486370 2.133127 2.768230 15 H 4.905230 4.236715 2.775618 2.134555 3.488615 16 H 4.588111 3.502108 2.129719 2.795037 4.238681 17 S 3.080288 2.720221 3.015614 2.681025 2.053709 18 O 4.379700 3.807610 3.611430 3.029235 2.800904 19 O 2.361452 1.501985 2.374505 2.892907 2.706018 6 7 8 9 10 6 C 0.000000 7 H 4.826168 0.000000 8 H 2.160348 4.596747 0.000000 9 H 3.372736 2.521119 2.500437 0.000000 10 C 4.184197 1.080613 4.424283 2.701068 0.000000 11 C 3.684220 4.067214 5.235837 4.669481 2.987415 12 H 2.179692 5.587737 4.316855 4.855492 4.655135 13 H 1.086058 5.864733 2.574848 4.325009 5.222998 14 H 4.063472 5.146691 5.883537 5.602196 4.067192 15 H 4.591472 3.790660 5.896746 4.975734 2.760188 16 H 4.889227 1.804495 5.387616 3.782428 1.082638 17 S 2.771743 4.732091 3.989498 3.570768 4.105507 18 O 3.943521 5.162068 5.355806 4.616826 4.439107 19 O 2.826885 3.638526 3.103119 2.050111 3.322664 11 12 13 14 15 11 C 0.000000 12 H 2.679641 0.000000 13 H 4.442463 2.468469 0.000000 14 H 1.079970 2.507411 4.623597 0.000000 15 H 1.080162 3.758696 5.408486 1.801170 0.000000 16 H 2.765246 4.966200 5.886136 3.794477 2.164002 17 S 3.598876 2.632322 3.539428 3.974145 4.373749 18 O 3.430729 3.026379 4.675891 3.624106 4.072228 19 O 4.060726 3.667675 3.780581 4.767687 4.623771 16 17 18 19 16 H 0.000000 17 S 4.709966 0.000000 18 O 4.757275 1.444385 0.000000 19 O 4.197448 1.624713 2.752345 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): 1.3124729 1.1426219 0.9567428 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 351.8991853848 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210042129799E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420597 0.001403062 0.000766453 2 6 -0.011228645 0.004894601 -0.006803815 3 6 -0.000684677 0.001186242 -0.000898347 4 6 -0.001001266 0.001028775 -0.001543719 5 6 -0.014019149 0.001961602 -0.017108790 6 6 -0.000874081 0.000610085 -0.001077732 7 1 -0.000203631 -0.000073611 -0.000136312 8 1 0.001770323 0.000551562 0.000394207 9 1 -0.000134842 0.000127059 -0.000064123 10 6 0.001699140 -0.001677008 0.001086128 11 6 0.000499760 -0.000620484 0.002401849 12 1 -0.000957158 0.000103412 -0.001096045 13 1 0.001466172 0.000933294 0.000719751 14 1 -0.000242175 0.000063510 -0.000078746 15 1 0.000505625 -0.000256308 0.000696408 16 1 0.000662442 -0.000452516 0.000422354 17 16 0.005009588 -0.002462439 0.029457960 18 8 0.006307424 -0.001213896 -0.001933276 19 8 0.011845749 -0.006106942 -0.005204206 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457960 RMS 0.005734712 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006678448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415355 -2.044900 0.623365 2 6 0 0.740526 -1.296846 -0.636270 3 6 0 1.464284 0.013978 -0.380805 4 6 0 0.823010 0.812107 0.694303 5 6 0 -0.364054 0.129451 1.300631 6 6 0 -0.167757 -1.307252 1.586603 7 1 0 2.888902 -0.145759 -1.960374 8 1 0 0.583096 -3.111223 0.662175 9 1 0 1.168997 -1.912473 -1.449365 10 6 0 2.465719 0.437039 -1.154687 11 6 0 1.169682 2.070212 0.988904 12 1 0 -0.845556 0.699368 2.105959 13 1 0 -0.539813 -1.711553 2.522559 14 1 0 0.677084 2.662786 1.745602 15 1 0 1.964544 2.602942 0.487119 16 1 0 2.937326 1.404502 -1.038210 17 16 0 -1.546180 0.119323 -0.328165 18 8 0 -1.803672 1.512113 -0.623406 19 8 0 -0.573978 -0.891471 -1.181666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500667 0.000000 3 C 2.519442 1.518995 0.000000 4 C 2.886815 2.494977 1.484621 0.000000 5 C 2.407067 2.646885 2.486640 1.497589 0.000000 6 C 1.346096 2.401302 2.877481 2.503897 1.477981 7 H 4.049800 2.773765 2.133094 3.497531 4.614283 8 H 1.080133 2.236673 3.410451 3.930789 3.436086 9 H 2.209462 1.106213 2.222662 3.484014 3.752622 10 C 3.677701 2.500281 1.334446 2.501586 3.759097 11 C 4.199617 3.763303 2.488171 1.337835 2.493206 12 H 3.364371 3.744375 3.462530 2.188514 1.097818 13 H 2.151837 3.433577 3.927261 3.401273 2.216595 14 H 4.846672 4.621258 3.486757 2.133433 2.774843 15 H 4.901121 4.238935 2.776020 2.133803 3.493183 16 H 4.584707 3.504963 2.129693 2.796939 4.242056 17 S 3.071953 2.707302 3.012766 2.671787 2.012585 18 O 4.373884 3.789902 3.603165 3.020897 2.772394 19 O 2.359517 1.479766 2.369753 2.893615 2.692238 6 7 8 9 10 6 C 0.000000 7 H 4.824239 0.000000 8 H 2.161634 4.581318 0.000000 9 H 3.371989 2.518032 2.497775 0.000000 10 C 4.182394 1.080680 4.408562 2.699728 0.000000 11 C 3.681474 4.069949 5.224759 4.669790 2.990309 12 H 2.180749 5.585291 4.318121 4.849790 4.654586 13 H 1.085310 5.857003 2.584769 4.328577 5.212658 14 H 4.062048 5.149205 5.875528 5.602034 4.069992 15 H 4.587504 3.794735 5.881388 4.977132 2.763664 16 H 4.887207 1.804450 5.368936 3.781317 1.082573 17 S 2.757082 4.733320 3.993872 3.571760 4.108456 18 O 3.938169 5.153278 5.359535 4.609420 4.434607 19 O 2.828640 3.626846 3.108998 2.037663 3.317442 11 12 13 14 15 11 C 0.000000 12 H 2.681084 0.000000 13 H 4.424502 2.465679 0.000000 14 H 1.079994 2.510637 4.606445 0.000000 15 H 1.080461 3.760439 5.387920 1.801364 0.000000 16 H 2.770727 4.969226 5.871913 3.800208 2.170067 17 S 3.593959 2.598516 3.534333 3.963913 4.377012 18 O 3.428098 3.004658 4.678296 3.618065 4.077085 19 O 4.064885 3.662376 3.794072 4.771456 4.630319 16 17 18 19 16 H 0.000000 17 S 4.717803 0.000000 18 O 4.760326 1.446835 0.000000 19 O 4.197776 1.641750 2.756994 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): 1.3160290 1.1460174 0.9587904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1290546675 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239230925051E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 0.000541073 0.001778479 0.000411446 2 6 -0.006045624 0.002694236 -0.004552394 3 6 -0.000696610 0.000896511 -0.000920368 4 6 -0.001566707 0.001001180 -0.001920136 5 6 -0.011117256 0.001666047 -0.013570992 6 6 -0.000743830 0.001670964 -0.001345135 7 1 -0.000124669 -0.000103545 -0.000070451 8 1 0.001403656 0.000551623 0.000393234 9 1 -0.000010512 0.000059187 -0.000039981 10 6 0.001770305 -0.001696027 0.001151026 11 6 0.000416875 -0.000892772 0.002613705 12 1 -0.000839511 0.000147668 -0.000927050 13 1 0.001144179 0.000874130 0.000447936 14 1 -0.000241843 0.000020668 -0.000050525 15 1 0.000500358 -0.000293374 0.000764737 16 1 0.000583005 -0.000418427 0.000366996 17 16 0.002458505 -0.003144882 0.025876087 18 8 0.006637900 -0.001775060 -0.002209298 19 8 0.005930704 -0.003036608 -0.006418839 ------------------------------------------------------------------- Cartesian Forces: Max 0.025876087 RMS 0.004663078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006757720 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04842 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416898 -2.041198 0.623975 2 6 0 0.732546 -1.293164 -0.643175 3 6 0 1.463067 0.015333 -0.382506 4 6 0 0.819957 0.813854 0.690646 5 6 0 -0.381148 0.132481 1.279926 6 6 0 -0.168685 -1.303734 1.583848 7 1 0 2.887442 -0.148413 -1.961090 8 1 0 0.609308 -3.102821 0.670446 9 1 0 1.169261 -1.911843 -1.450582 10 6 0 2.468923 0.434021 -1.152583 11 6 0 1.170362 2.068421 0.993711 12 1 0 -0.860934 0.702605 2.088695 13 1 0 -0.520328 -1.695884 2.532024 14 1 0 0.672030 2.662743 1.745301 15 1 0 1.975317 2.597059 0.503228 16 1 0 2.948806 1.396681 -1.031101 17 16 0 -1.545487 0.116922 -0.312376 18 8 0 -1.794678 1.509505 -0.626593 19 8 0 -0.568637 -0.893963 -1.190232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504945 0.000000 3 C 2.517299 1.521109 0.000000 4 C 2.884133 2.495244 1.484211 0.000000 5 C 2.406664 2.640283 2.485665 1.501390 0.000000 6 C 1.344663 2.402491 2.875604 2.501879 1.483315 7 H 4.045836 2.773253 2.132507 3.497450 4.611591 8 H 1.079918 2.239564 3.400073 3.922387 3.437972 9 H 2.210559 1.106973 2.222862 3.483718 3.746826 10 C 3.673374 2.501533 1.334191 2.502170 3.759113 11 C 4.194446 3.764483 2.488939 1.337374 2.497391 12 H 3.362546 3.739704 3.461237 2.189135 1.099702 13 H 2.153668 3.437116 3.918750 3.389074 2.220370 14 H 4.842471 4.621437 3.487418 2.133675 2.779924 15 H 4.894556 4.241763 2.777091 2.133027 3.497189 16 H 4.579176 3.506788 2.129840 2.799304 4.245897 17 S 3.063527 2.699483 3.011086 2.662160 1.972652 18 O 4.366061 3.773869 3.592357 3.009213 2.743916 19 O 2.361943 1.466871 2.367923 2.895260 2.681496 6 7 8 9 10 6 C 0.000000 7 H 4.820920 0.000000 8 H 2.162474 4.565458 0.000000 9 H 3.371597 2.514449 2.496145 0.000000 10 C 4.179094 1.080774 4.392135 2.698333 0.000000 11 C 3.675967 4.073520 5.211624 4.670874 2.994011 12 H 2.181622 5.583486 4.319063 4.845979 4.654672 13 H 1.084653 5.847704 2.592494 4.331571 5.200812 14 H 4.057808 5.152474 5.865234 5.602476 4.073544 15 H 4.580466 3.800323 5.863666 4.979688 2.768409 16 H 4.883539 1.804428 5.349209 3.780089 1.082478 17 S 2.740349 4.737038 3.996978 3.575088 4.113635 18 O 3.929913 5.143133 5.360505 4.601034 4.428501 19 O 2.832559 3.618639 3.119091 2.030800 3.315378 11 12 13 14 15 11 C 0.000000 12 H 2.681530 0.000000 13 H 4.403956 2.462783 0.000000 14 H 1.080019 2.511979 4.586750 0.000000 15 H 1.080734 3.761248 5.364105 1.801560 0.000000 16 H 2.777402 4.972825 5.856169 3.807234 2.177787 17 S 3.590271 2.564524 3.525313 3.953811 4.383190 18 O 3.424796 2.982576 4.677109 3.611161 4.083152 19 O 4.070558 3.658665 3.807965 4.775642 4.639692 16 17 18 19 16 H 0.000000 17 S 4.727898 0.000000 18 O 4.762037 1.449177 0.000000 19 O 4.200568 1.657334 2.756361 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): 1.3202086 1.1486615 0.9608759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3410706516 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262032704109E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001173180 0.002045961 0.000158094 2 6 -0.003164185 0.001473064 -0.003237722 3 6 -0.000657128 0.000652817 -0.000976382 4 6 -0.001782795 0.000967273 -0.002098936 5 6 -0.007736570 0.001534007 -0.009328579 6 6 -0.000453510 0.002223287 -0.001412511 7 1 -0.000019417 -0.000132192 0.000010084 8 1 0.001028983 0.000509418 0.000351973 9 1 0.000011638 0.000024761 -0.000052596 10 6 0.001800176 -0.001631136 0.001186927 11 6 0.000376498 -0.001055979 0.002690102 12 1 -0.000604895 0.000173214 -0.000646105 13 1 0.000787742 0.000723955 0.000214625 14 1 -0.000209116 -0.000031575 0.000001162 15 1 0.000437653 -0.000296768 0.000771136 16 1 0.000472853 -0.000355837 0.000298150 17 16 -0.000482763 -0.003771365 0.020684999 18 8 0.006640126 -0.002177974 -0.002491192 19 8 0.002381530 -0.000874932 -0.006123228 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684999 RMS 0.003643990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039824 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35256 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419943 -2.035889 0.624134 2 6 0 0.726649 -1.290160 -0.649986 3 6 0 1.461517 0.016715 -0.384935 4 6 0 0.815896 0.816021 0.685726 5 6 0 -0.395876 0.136231 1.262547 6 6 0 -0.169111 -1.298393 1.580520 7 1 0 2.888526 -0.152614 -1.959739 8 1 0 0.634175 -3.092786 0.679392 9 1 0 1.169040 -1.911369 -1.452874 10 6 0 2.473231 0.430245 -1.149747 11 6 0 1.171266 2.065888 1.000104 12 1 0 -0.873841 0.707202 2.074256 13 1 0 -0.503562 -1.680036 2.538566 14 1 0 0.666731 2.661215 1.746783 15 1 0 1.987555 2.590148 0.523407 16 1 0 2.960964 1.388207 -1.023496 17 16 0 -1.547106 0.113251 -0.296421 18 8 0 -1.783100 1.505511 -0.631381 19 8 0 -0.566238 -0.894237 -1.200071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.513221 1.522565 0.000000 4 C 2.879924 2.495614 1.483924 0.000000 5 C 2.406499 2.636747 2.485637 1.504403 0.000000 6 C 1.343711 2.403666 2.872537 2.498328 1.486834 7 H 4.039434 2.771854 2.131908 3.497504 4.610190 8 H 1.079805 2.241709 3.389142 3.913033 3.439131 9 H 2.211473 1.107357 2.223408 3.483816 3.743680 10 C 3.666669 2.502020 1.333982 2.502907 3.759971 11 C 4.186934 3.766104 2.490319 1.336895 2.499677 12 H 3.361738 3.737983 3.460967 2.189764 1.101512 13 H 2.155120 3.439809 3.909905 3.377023 2.222306 14 H 4.835704 4.621845 3.488451 2.133737 2.781935 15 H 4.885466 4.245412 2.779273 2.132290 3.499826 16 H 4.571204 3.507895 2.130045 2.801813 4.249920 17 S 3.055407 2.695279 3.011473 2.653729 1.938103 18 O 4.355598 3.756988 3.578378 2.994152 2.717772 19 O 2.367203 1.459762 2.367715 2.896810 2.674953 6 7 8 9 10 6 C 0.000000 7 H 4.816159 0.000000 8 H 2.162671 4.548816 0.000000 9 H 3.371627 2.511327 2.495673 0.000000 10 C 4.174269 1.080871 4.374886 2.697398 0.000000 11 C 3.667681 4.078161 5.196464 4.672866 2.998716 12 H 2.182391 5.582813 4.319683 4.844680 4.655512 13 H 1.084141 5.837296 2.597467 4.333902 5.188278 14 H 4.050280 5.156773 5.852257 5.603449 4.078057 15 H 4.570498 3.807953 5.843946 4.983905 2.774978 16 H 4.878124 1.804419 5.328515 3.779227 1.082365 17 S 2.722962 4.744696 3.998609 3.579654 4.122106 18 O 3.919100 5.132056 5.357768 4.589668 4.420549 19 O 2.837735 3.614207 3.131611 2.027229 3.315895 11 12 13 14 15 11 C 0.000000 12 H 2.679980 0.000000 13 H 4.382221 2.459999 0.000000 14 H 1.080046 2.509734 4.565409 0.000000 15 H 1.080933 3.760081 5.338633 1.801743 0.000000 16 H 2.785180 4.976502 5.839978 3.815561 2.187486 17 S 3.589333 2.534990 3.513121 3.945614 4.393286 18 O 3.421117 2.963869 4.672632 3.604578 4.089964 19 O 4.077012 3.657929 3.820840 4.779686 4.651148 16 17 18 19 16 H 0.000000 17 S 4.740976 0.000000 18 O 4.761687 1.451302 0.000000 19 O 4.204984 1.671442 2.750082 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): 1.3248507 1.1502543 0.9630562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5368269627 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000523 0.000096 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279177526194E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359687 0.002133759 -0.000092583 2 6 -0.001938755 0.001050216 -0.002501516 3 6 -0.000614320 0.000555407 -0.001057191 4 6 -0.001559077 0.000923641 -0.001962405 5 6 -0.004549053 0.001417703 -0.005246355 6 6 -0.000033542 0.002206797 -0.001147684 7 1 0.000082896 -0.000152125 0.000084320 8 1 0.000701527 0.000441934 0.000253993 9 1 -0.000032647 0.000026546 -0.000086385 10 6 0.001783744 -0.001496955 0.001192664 11 6 0.000426566 -0.001044989 0.002585082 12 1 -0.000332091 0.000172309 -0.000348103 13 1 0.000489445 0.000509103 0.000069306 14 1 -0.000139131 -0.000081493 0.000073440 15 1 0.000323619 -0.000256030 0.000694099 16 1 0.000365699 -0.000285102 0.000238845 17 16 -0.003029057 -0.004096366 0.014810478 18 8 0.006189993 -0.002417241 -0.002781949 19 8 0.000504496 0.000392886 -0.004778056 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810478 RMS 0.002716574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021607 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65640 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424075 -2.028830 0.623461 2 6 0 0.721171 -1.286654 -0.657268 3 6 0 1.459482 0.018572 -0.388420 4 6 0 0.811549 0.818698 0.680008 5 6 0 -0.406773 0.140699 1.250526 6 6 0 -0.168279 -1.291874 1.577403 7 1 0 2.893320 -0.158739 -1.955439 8 1 0 0.656679 -3.081314 0.686987 9 1 0 1.166582 -1.909978 -1.457144 10 6 0 2.479036 0.425652 -1.145932 11 6 0 1.172823 2.062820 1.008235 12 1 0 -0.881946 0.712916 2.064931 13 1 0 -0.489393 -1.666228 2.542475 14 1 0 0.662824 2.657496 1.751760 15 1 0 1.999903 2.583400 0.546190 16 1 0 2.974031 1.379128 -1.015016 17 16 0 -1.551752 0.108118 -0.281549 18 8 0 -1.769022 1.499769 -0.638654 19 8 0 -0.566506 -0.892480 -1.209681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509754 0.000000 3 C 2.507554 1.523481 0.000000 4 C 2.874326 2.495792 1.483765 0.000000 5 C 2.406320 2.636147 2.486759 1.506480 0.000000 6 C 1.343128 2.405182 2.869030 2.493971 1.488621 7 H 4.030526 2.770500 2.131403 3.497819 4.610693 8 H 1.079751 2.243209 3.377911 3.903092 3.439458 9 H 2.212320 1.107577 2.224245 3.484127 3.743287 10 C 3.657608 2.502174 1.333803 2.503808 3.761928 11 C 4.177353 3.767873 2.492342 1.336447 2.499676 12 H 3.361651 3.738800 3.461694 2.190234 1.102940 13 H 2.156043 3.442077 3.902155 3.366911 2.222823 14 H 4.826149 4.622027 3.489836 2.133530 2.780205 15 H 4.874616 4.249798 2.782786 2.131729 3.500710 16 H 4.560818 3.508526 2.130163 2.804196 4.253966 17 S 3.047866 2.693089 3.014460 2.648530 1.912928 18 O 4.342076 3.737052 3.560871 2.976924 2.696627 19 O 2.373384 1.455556 2.368356 2.897946 2.673124 6 7 8 9 10 6 C 0.000000 7 H 4.810234 0.000000 8 H 2.162288 4.530609 0.000000 9 H 3.372296 2.509334 2.495862 0.000000 10 C 4.168300 1.080947 4.356534 2.697138 0.000000 11 C 3.657386 4.083969 5.179934 4.675602 3.004488 12 H 2.183159 5.583528 4.319985 4.845725 4.657077 13 H 1.083799 5.826363 2.599766 4.335738 5.176087 14 H 4.039635 5.162327 5.836755 5.604699 4.083672 15 H 4.558746 3.817810 5.823492 4.989812 2.783653 16 H 4.871242 1.804424 5.306833 3.778964 1.082255 17 S 2.707338 4.757288 3.998463 3.583863 4.134639 18 O 3.907244 5.120743 5.350483 4.573190 4.411015 19 O 2.843578 3.614544 3.143966 2.024878 3.319165 11 12 13 14 15 11 C 0.000000 12 H 2.675990 0.000000 13 H 4.361497 2.458144 0.000000 14 H 1.080077 2.503154 4.543944 0.000000 15 H 1.080995 3.756373 5.314235 1.801852 0.000000 16 H 2.793802 4.979806 5.824538 3.825043 2.199218 17 S 3.592731 2.514038 3.500289 3.941830 4.407543 18 O 3.418147 2.952188 4.666966 3.601151 4.096695 19 O 4.083897 3.660585 3.831881 4.783692 4.663827 16 17 18 19 16 H 0.000000 17 S 4.757747 0.000000 18 O 4.759491 1.453074 0.000000 19 O 4.211116 1.683252 2.737695 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): 1.3296525 1.1504075 0.9652492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7072386826 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291716250388E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176646 0.001972894 -0.000343763 2 6 -0.001457461 0.001041122 -0.001958721 3 6 -0.000558605 0.000628946 -0.001085034 4 6 -0.001063434 0.000865598 -0.001507368 5 6 -0.002226067 0.001173516 -0.002300207 6 6 0.000434550 0.001769999 -0.000666549 7 1 0.000146007 -0.000154199 0.000132371 8 1 0.000441529 0.000348947 0.000124320 9 1 -0.000082736 0.000052194 -0.000113180 10 6 0.001703034 -0.001296582 0.001174715 11 6 0.000557800 -0.000881941 0.002301703 12 1 -0.000124083 0.000140111 -0.000136133 13 1 0.000309732 0.000296252 0.000016589 14 1 -0.000044707 -0.000112436 0.000148644 15 1 0.000200694 -0.000181252 0.000538912 16 1 0.000287947 -0.000226061 0.000200546 17 16 -0.004314969 -0.003852187 0.009586772 18 8 0.005241311 -0.002497249 -0.003022125 19 8 -0.000627188 0.000912329 -0.003091492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586772 RMS 0.001993112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718636 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95974 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428481 -2.020699 0.621533 2 6 0 0.715285 -1.281767 -0.664873 3 6 0 1.456907 0.021518 -0.392861 4 6 0 0.807822 0.821875 0.674638 5 6 0 -0.413474 0.145245 1.244047 6 6 0 -0.165367 -1.285338 1.575343 7 1 0 2.901641 -0.166482 -1.948149 8 1 0 0.675269 -3.069558 0.690724 9 1 0 1.161274 -1.906450 -1.463611 10 6 0 2.486385 0.420516 -1.140965 11 6 0 1.175570 2.059696 1.017718 12 1 0 -0.885192 0.718630 2.060793 13 1 0 -0.475973 -1.656114 2.545007 14 1 0 0.662634 2.651619 1.761468 15 1 0 2.010752 2.578167 0.568225 16 1 0 2.988533 1.369454 -1.005098 17 16 0 -1.558892 0.102066 -0.268854 18 8 0 -1.753881 1.492247 -0.649059 19 8 0 -0.569857 -0.889502 -1.217384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510999 0.000000 3 C 2.501460 1.523990 0.000000 4 C 2.868266 2.495630 1.483724 0.000000 5 C 2.405769 2.637127 2.488594 1.507852 0.000000 6 C 1.342820 2.407100 2.865915 2.489722 1.489256 7 H 4.019689 2.769622 2.131085 3.498563 4.612730 8 H 1.079721 2.243979 3.367472 3.893724 3.438966 9 H 2.213111 1.107752 2.225076 3.484364 3.744422 10 C 3.647039 2.502244 1.333673 2.505011 3.764736 11 C 4.167101 3.769397 2.494605 1.336093 2.498281 12 H 3.361715 3.740638 3.462919 2.190521 1.103794 13 H 2.156551 3.444208 3.896350 3.359590 2.222904 14 H 4.815063 4.621843 3.491337 2.133129 2.776264 15 H 4.863743 4.254158 2.786914 2.131414 3.500388 16 H 4.548948 3.508900 2.130175 2.806574 4.258050 17 S 3.041146 2.691414 3.019422 2.647572 1.898082 18 O 4.326418 3.713784 3.540881 2.960388 2.682341 19 O 2.378634 1.452835 2.370141 2.899407 2.674659 6 7 8 9 10 6 C 0.000000 7 H 4.803475 0.000000 8 H 2.161634 4.510902 0.000000 9 H 3.373573 2.508215 2.496033 0.000000 10 C 4.161737 1.080995 4.337723 2.697182 0.000000 11 C 3.646685 4.090423 5.163960 4.678409 3.010823 12 H 2.183963 5.585261 4.320011 4.847730 4.659148 13 H 1.083605 5.815130 2.600298 4.337311 5.164722 14 H 4.027388 5.168763 5.820526 5.605869 4.089988 15 H 4.547137 3.828698 5.804768 4.996175 2.793388 16 H 4.863505 1.804437 5.285057 3.778975 1.082171 17 S 2.695898 4.773730 3.996431 3.586207 4.150452 18 O 3.896963 5.110079 5.339087 4.551128 4.401186 19 O 2.849495 3.620507 3.153389 2.022776 3.326049 11 12 13 14 15 11 C 0.000000 12 H 2.670807 0.000000 13 H 4.343669 2.457912 0.000000 14 H 1.080111 2.494355 4.524038 0.000000 15 H 1.080918 3.751284 5.293450 1.801845 0.000000 16 H 2.802687 4.982872 5.810345 3.835055 2.211875 17 S 3.600676 2.502254 3.490233 3.944313 4.424267 18 O 3.417870 2.948967 4.663399 3.604766 4.102861 19 O 4.091451 3.664965 3.840846 4.788751 4.676823 16 17 18 19 16 H 0.000000 17 S 4.777803 0.000000 18 O 4.757346 1.454365 0.000000 19 O 4.220200 1.691481 2.719859 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): 1.3342443 1.1490099 0.9671957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8375827899 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301014325894E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865374 0.001597638 -0.000530646 2 6 -0.001218011 0.001098655 -0.001507851 3 6 -0.000478093 0.000750728 -0.000990306 4 6 -0.000603833 0.000788725 -0.000940567 5 6 -0.000963502 0.000835570 -0.000817992 6 6 0.000797119 0.001226064 -0.000273049 7 1 0.000152905 -0.000134834 0.000147911 8 1 0.000263353 0.000241069 0.000015510 9 1 -0.000103751 0.000080654 -0.000119734 10 6 0.001517983 -0.001052976 0.001156078 11 6 0.000683499 -0.000666966 0.001928469 12 1 -0.000025146 0.000090367 -0.000036342 13 1 0.000239341 0.000154212 0.000011729 14 1 0.000039924 -0.000115968 0.000192613 15 1 0.000124270 -0.000105870 0.000362985 16 1 0.000238752 -0.000187822 0.000182624 17 16 -0.004170623 -0.003036099 0.005989816 18 8 0.003968824 -0.002392961 -0.003105641 19 8 -0.001328386 0.000829813 -0.001665608 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989816 RMS 0.001484252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811490 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26329 # 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 0.432681 -2.012637 0.618216 2 6 0 0.708824 -1.275455 -0.672544 3 6 0 1.453819 0.025735 -0.397669 4 6 0 0.805058 0.825490 0.670546 5 6 0 -0.417070 0.149246 1.241161 6 6 0 -0.160126 -1.279616 1.574267 7 1 0 2.911801 -0.174820 -1.938715 8 1 0 0.689772 -3.058845 0.689793 9 1 0 1.153956 -1.900309 -1.471857 10 6 0 2.494763 0.415288 -1.134682 11 6 0 1.179787 2.056883 1.027934 12 1 0 -0.885619 0.723093 2.059951 13 1 0 -0.460997 -1.649232 2.547311 14 1 0 0.667216 2.644581 1.775318 15 1 0 2.020014 2.574547 0.587258 16 1 0 3.004737 1.359128 -0.993009 17 16 0 -1.566979 0.096203 -0.258298 18 8 0 -1.739738 1.483396 -0.662589 19 8 0 -0.576332 -0.886782 -1.222382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511871 0.000000 3 C 2.495938 1.524359 0.000000 4 C 2.862930 2.495420 1.483773 0.000000 5 C 2.404969 2.638120 2.490230 1.508809 0.000000 6 C 1.342674 2.408994 2.863092 2.485913 1.489505 7 H 4.007681 2.769060 2.130905 3.499604 4.614977 8 H 1.079709 2.244283 3.358717 3.886094 3.438162 9 H 2.213879 1.107920 2.225633 3.484480 3.745566 10 C 3.635885 2.502352 1.333606 2.506435 3.767517 11 C 4.157768 3.770664 2.496597 1.335843 2.496898 12 H 3.361657 3.742054 3.463982 2.190734 1.104199 13 H 2.156881 3.446108 3.891650 3.354011 2.223168 14 H 4.804537 4.621736 3.492703 2.132748 2.772670 15 H 4.854158 4.257797 2.790538 2.131257 3.499865 16 H 4.536553 3.509265 2.130190 2.809052 4.261935 17 S 3.035477 2.689298 3.024833 2.649749 1.890366 18 O 4.310698 3.688741 3.520478 2.947215 2.674635 19 O 2.381902 1.450866 2.373679 2.902290 2.677268 6 7 8 9 10 6 C 0.000000 7 H 4.795660 0.000000 8 H 2.161083 4.490442 0.000000 9 H 3.375047 2.507047 2.496078 0.000000 10 C 4.154461 1.081026 4.319294 2.696932 0.000000 11 C 3.636767 4.096507 5.150256 4.680704 3.016770 12 H 2.184736 5.587126 4.319983 4.849306 4.661266 13 H 1.083492 5.802938 2.600319 4.338759 5.153235 14 H 4.015500 5.175058 5.805854 5.606878 4.096068 15 H 4.536714 3.838599 5.789228 5.001434 2.802296 16 H 4.854918 1.804437 5.263969 3.778705 1.082117 17 S 2.688941 4.791318 3.993261 3.586401 4.167447 18 O 3.890107 5.100489 5.325731 4.525245 4.392576 19 O 2.854609 3.631404 3.158685 2.020735 3.336870 11 12 13 14 15 11 C 0.000000 12 H 2.666450 0.000000 13 H 4.328506 2.458810 0.000000 14 H 1.080140 2.486850 4.506180 0.000000 15 H 1.080811 3.746920 5.276128 1.801792 0.000000 16 H 2.810963 4.985977 5.796154 3.844480 2.223548 17 S 3.611562 2.496301 3.484420 3.952398 4.441135 18 O 3.422044 2.952932 4.663903 3.617343 4.109558 19 O 4.100371 3.668933 3.847755 4.796159 4.690054 16 17 18 19 16 H 0.000000 17 S 4.799517 0.000000 18 O 4.757590 1.455198 0.000000 19 O 4.233294 1.696202 2.699005 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): 1.3384667 1.1464617 0.9686632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9250760525 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308120120504E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631753 0.001166077 -0.000610243 2 6 -0.001018971 0.001031458 -0.001165896 3 6 -0.000392722 0.000773209 -0.000804785 4 6 -0.000313929 0.000693908 -0.000491249 5 6 -0.000386628 0.000547424 -0.000256977 6 6 0.000956064 0.000794398 -0.000117659 7 1 0.000126064 -0.000102803 0.000139911 8 1 0.000160727 0.000153344 -0.000043485 9 1 -0.000098111 0.000094472 -0.000111720 10 6 0.001230221 -0.000808849 0.001133858 11 6 0.000737172 -0.000483480 0.001560855 12 1 0.000005404 0.000047544 0.000000741 13 1 0.000213137 0.000084608 0.000007443 14 1 0.000089922 -0.000102966 0.000188041 15 1 0.000093054 -0.000059135 0.000232112 16 1 0.000194146 -0.000164316 0.000174741 17 16 -0.003306055 -0.001986979 0.003863200 18 8 0.002687003 -0.002112542 -0.002967365 19 8 -0.001608249 0.000434628 -0.000731525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863200 RMS 0.001112563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56735 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436895 -2.005329 0.613697 2 6 0 0.701999 -1.268338 -0.680283 3 6 0 1.450241 0.030809 -0.402307 4 6 0 0.803123 0.829447 0.667869 5 6 0 -0.418770 0.152656 1.239996 6 6 0 -0.152956 -1.274823 1.573405 7 1 0 2.922340 -0.182708 -1.927950 8 1 0 0.701667 -3.049608 0.685281 9 1 0 1.145806 -1.892043 -1.481442 10 6 0 2.503464 0.410278 -1.126969 11 6 0 1.185451 2.054390 1.038520 12 1 0 -0.884795 0.725896 2.060876 13 1 0 -0.443823 -1.644325 2.549436 14 1 0 0.675852 2.637345 1.791635 15 1 0 2.028850 2.571657 0.603638 16 1 0 3.022061 1.348268 -0.978173 17 16 0 -1.574857 0.091417 -0.249228 18 8 0 -1.728023 1.473849 -0.678744 19 8 0 -0.585314 -0.885559 -1.224860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512554 0.000000 3 C 2.490982 1.524769 0.000000 4 C 2.858848 2.495685 1.483867 0.000000 5 C 2.404437 2.638716 2.491026 1.509437 0.000000 6 C 1.342611 2.410415 2.859782 2.482345 1.489804 7 H 3.994916 2.768606 2.130787 3.500545 4.616424 8 H 1.079697 2.244479 3.351444 3.880420 3.437671 9 H 2.214722 1.108075 2.225887 3.484749 3.746321 10 C 3.624332 2.502510 1.333570 2.507649 3.769396 11 C 4.149955 3.772073 2.498194 1.335680 2.496139 12 H 3.361664 3.742838 3.464507 2.190949 1.104367 13 H 2.157099 3.447515 3.886688 3.348838 2.223601 14 H 4.795734 4.622274 3.493864 2.132497 2.770592 15 H 4.845949 4.260815 2.793317 2.131156 3.499623 16 H 4.523687 3.509709 2.130244 2.811105 4.264866 17 S 3.031192 2.686785 3.029575 2.653403 1.886286 18 O 4.296738 3.663960 3.501449 2.938592 2.672313 19 O 2.383083 1.449227 2.379035 2.907134 2.679765 6 7 8 9 10 6 C 0.000000 7 H 4.786403 0.000000 8 H 2.160788 4.469841 0.000000 9 H 3.376364 2.505448 2.496378 0.000000 10 C 4.145860 1.081046 4.301341 2.696213 0.000000 11 C 3.627822 4.101382 5.139029 4.682533 3.021524 12 H 2.185427 5.588432 4.320133 4.850254 4.662860 13 H 1.083407 5.789159 2.600393 4.340077 5.140413 14 H 4.004948 5.180224 5.793627 5.607963 4.101005 15 H 4.527266 3.846269 5.776392 5.005192 2.809238 16 H 4.844780 1.804414 5.243341 3.777993 1.082086 17 S 2.685219 4.808122 3.990226 3.585314 4.183874 18 O 3.886928 5.092207 5.312779 4.498050 4.386065 19 O 2.858102 3.645816 3.160390 2.018817 3.351018 11 12 13 14 15 11 C 0.000000 12 H 2.663837 0.000000 13 H 4.314845 2.459897 0.000000 14 H 1.080143 2.482287 4.490059 0.000000 15 H 1.080745 3.744289 5.260679 1.801736 0.000000 16 H 2.817586 4.988656 5.780311 3.852045 2.232772 17 S 3.623653 2.493055 3.482033 3.963907 4.457092 18 O 3.431378 2.962428 4.668332 3.638009 4.118710 19 O 4.111180 3.671857 3.852409 4.806311 4.704210 16 17 18 19 16 H 0.000000 17 S 4.821068 0.000000 18 O 4.761168 1.455700 0.000000 19 O 4.250176 1.698686 2.677841 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): 1.3423479 1.1432414 0.9695400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9745388673 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000054 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313601770937E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508342 0.000803576 -0.000584209 2 6 -0.000806564 0.000846041 -0.000901844 3 6 -0.000303275 0.000680678 -0.000609403 4 6 -0.000147509 0.000582712 -0.000217755 5 6 -0.000131387 0.000361145 -0.000075186 6 6 0.000922589 0.000506798 -0.000113493 7 1 0.000094131 -0.000069906 0.000120251 8 1 0.000107801 0.000098422 -0.000060501 9 1 -0.000081355 0.000090894 -0.000095916 10 6 0.000907234 -0.000590713 0.001063617 11 6 0.000713215 -0.000363706 0.001228691 12 1 0.000012780 0.000020445 0.000012996 13 1 0.000184053 0.000052448 -0.000004792 14 1 0.000105285 -0.000086269 0.000153714 15 1 0.000078380 -0.000039694 0.000154792 16 1 0.000142370 -0.000144737 0.000162775 17 16 -0.002374666 -0.001052126 0.002574549 18 8 0.001620126 -0.001733885 -0.002607005 19 8 -0.001551550 0.000037876 -0.000201281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607005 RMS 0.000827129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012708019 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87173 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441602 -1.998854 0.608389 2 6 0 0.695153 -1.261072 -0.688099 3 6 0 1.446302 0.036194 -0.406591 4 6 0 0.801847 0.833567 0.666280 5 6 0 -0.419361 0.155718 1.239479 6 6 0 -0.144565 -1.270734 1.572129 7 1 0 2.932786 -0.189548 -1.916346 8 1 0 0.712746 -3.041545 0.678836 9 1 0 1.137529 -1.882513 -1.491984 10 6 0 2.512023 0.405635 -1.117977 11 6 0 1.192441 2.051952 1.049365 12 1 0 -0.883338 0.727327 2.062736 13 1 0 -0.425327 -1.640516 2.550930 14 1 0 0.687354 2.630187 1.809094 15 1 0 2.038316 2.568613 0.618662 16 1 0 3.039513 1.337245 -0.960688 17 16 0 -1.582132 0.088056 -0.241180 18 8 0 -1.719336 1.464122 -0.696732 19 8 0 -0.595971 -0.886278 -1.225263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513106 0.000000 3 C 2.486167 1.525245 0.000000 4 C 2.855825 2.496646 1.483974 0.000000 5 C 2.404519 2.639127 2.490890 1.509764 0.000000 6 C 1.342589 2.411193 2.855565 2.478778 1.490280 7 H 3.981692 2.768349 2.130717 3.501089 4.616853 8 H 1.079670 2.244750 3.344956 3.876156 3.437801 9 H 2.215720 1.108204 2.225950 3.485380 3.746890 10 C 3.612277 2.502744 1.333535 2.508266 3.770022 11 C 4.143337 3.773885 2.499507 1.335582 2.495948 12 H 3.361942 3.743322 3.464458 2.191170 1.104429 13 H 2.157183 3.448298 3.880887 3.343494 2.224050 14 H 4.788539 4.623627 3.494862 2.132364 2.769887 15 H 4.838528 4.263590 2.795492 2.131081 3.499664 16 H 4.510067 3.510211 2.130277 2.812092 4.266211 17 S 3.028607 2.684382 3.033391 2.657561 1.883870 18 O 4.285463 3.640949 3.484885 2.934581 2.674092 19 O 2.382575 1.447763 2.385803 2.913709 2.681772 6 7 8 9 10 6 C 0.000000 7 H 4.775826 0.000000 8 H 2.160723 4.449431 0.000000 9 H 3.377399 2.503829 2.497249 0.000000 10 C 4.135739 1.081054 4.283571 2.695317 0.000000 11 C 3.619545 4.104700 5.129435 4.684174 3.024735 12 H 2.186030 5.588968 4.320539 4.850897 4.663571 13 H 1.083336 5.773975 2.600544 4.341225 5.125976 14 H 3.995676 5.183799 5.783309 5.609299 4.104362 15 H 4.518257 3.851467 5.764948 5.007871 2.814034 16 H 4.832708 1.804375 5.222613 3.777123 1.082074 17 S 2.683468 4.823664 3.988395 3.583882 4.199016 18 O 3.886782 5.085698 5.301721 4.471473 4.382036 19 O 2.859542 3.662671 3.159670 2.017089 3.367518 11 12 13 14 15 11 C 0.000000 12 H 2.662783 0.000000 13 H 4.301882 2.460648 0.000000 14 H 1.080119 2.480380 4.475185 0.000000 15 H 1.080716 3.743227 5.245947 1.801670 0.000000 16 H 2.821842 4.990176 5.762260 3.856947 2.238976 17 S 3.636022 2.490986 3.481672 3.977012 4.472151 18 O 3.445699 2.975974 4.675526 3.664836 4.131598 19 O 4.123778 3.673859 3.854560 4.818690 4.719725 16 17 18 19 16 H 0.000000 17 S 4.841257 0.000000 18 O 4.767852 1.455991 0.000000 19 O 4.269754 1.700076 2.658133 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): 1.3460104 1.1396092 0.9697992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9917995551 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317752118326E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433677 0.000539461 -0.000480035 2 6 -0.000589639 0.000622289 -0.000667649 3 6 -0.000197815 0.000534958 -0.000449428 4 6 -0.000048522 0.000460973 -0.000078020 5 6 -0.000027082 0.000244417 -0.000032934 6 6 0.000757717 0.000325668 -0.000136268 7 1 0.000067085 -0.000042933 0.000095765 8 1 0.000079399 0.000066580 -0.000053926 9 1 -0.000063315 0.000076246 -0.000074577 10 6 0.000611811 -0.000407882 0.000911367 11 6 0.000627300 -0.000303083 0.000928704 12 1 0.000013075 0.000006655 0.000013202 13 1 0.000143272 0.000035949 -0.000016094 14 1 0.000098072 -0.000071675 0.000112310 15 1 0.000065885 -0.000033545 0.000108342 16 1 0.000089511 -0.000123354 0.000138299 17 16 -0.001618492 -0.000396728 0.001679447 18 8 0.000842880 -0.001334396 -0.002069364 19 8 -0.001284820 -0.000199599 0.000070860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069364 RMS 0.000597337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017036780 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17634 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447144 -1.992929 0.602805 2 6 0 0.688573 -1.253991 -0.695871 3 6 0 1.442252 0.041578 -0.410631 4 6 0 0.801119 0.837655 0.665340 5 6 0 -0.419394 0.158682 1.238966 6 6 0 -0.135649 -1.267009 1.570247 7 1 0 2.943198 -0.195279 -1.904276 8 1 0 0.724355 -3.034064 0.671876 9 1 0 1.129376 -1.872445 -1.503050 10 6 0 2.520321 0.401387 -1.108140 11 6 0 1.200753 2.049145 1.060580 12 1 0 -0.881586 0.727982 2.064848 13 1 0 -0.406672 -1.637169 2.551575 14 1 0 0.701023 2.622780 1.827250 15 1 0 2.049136 2.564714 0.633540 16 1 0 3.056433 1.326397 -0.941322 17 16 0 -1.588901 0.086003 -0.234010 18 8 0 -1.713770 1.454498 -0.715674 19 8 0 -0.607539 -0.888740 -1.223992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513564 0.000000 3 C 2.481231 1.525743 0.000000 4 C 2.853316 2.498108 1.484084 0.000000 5 C 2.405206 2.639475 2.490103 1.509868 0.000000 6 C 1.342591 2.411390 2.850622 2.475075 1.490923 7 H 3.968285 2.768474 2.130708 3.501198 4.616523 8 H 1.079621 2.245144 3.338678 3.872485 3.438514 9 H 2.216886 1.108301 2.225928 3.486303 3.747375 10 C 3.599742 2.503106 1.333496 2.508229 3.769580 11 C 4.137130 3.775997 2.500621 1.335526 2.496106 12 H 3.362507 3.743686 3.464011 2.191380 1.104448 13 H 2.157145 3.448521 3.874452 3.337873 2.224452 14 H 4.782100 4.625542 3.495731 2.132305 2.770052 15 H 4.831090 4.266260 2.797287 2.131031 3.499881 16 H 4.495625 3.510756 2.130252 2.811881 4.265981 17 S 3.027820 2.682496 3.036619 2.661955 1.882203 18 O 4.276995 3.620436 3.471293 2.934683 2.678651 19 O 2.380919 1.446453 2.393469 2.921358 2.683031 6 7 8 9 10 6 C 0.000000 7 H 4.764474 0.000000 8 H 2.160825 4.429280 0.000000 9 H 3.378164 2.502762 2.498741 0.000000 10 C 4.124496 1.081050 4.265709 2.694623 0.000000 11 C 3.611454 4.106571 5.120259 4.685740 3.026501 12 H 2.186559 5.588858 4.321159 4.851401 4.663420 13 H 1.083272 5.758063 2.600732 4.342210 5.110432 14 H 3.987044 5.185855 5.773674 5.610831 4.106207 15 H 4.509191 3.854533 5.753506 5.009926 2.816993 16 H 4.819037 1.804328 5.201405 3.776463 1.082076 17 S 2.682895 4.838267 3.988308 3.582598 4.212988 18 O 3.888766 5.081524 5.293104 4.446571 4.380707 19 O 2.858940 3.681224 3.157638 2.015546 3.385462 11 12 13 14 15 11 C 0.000000 12 H 2.662735 0.000000 13 H 4.289032 2.460973 0.000000 14 H 1.080079 2.480194 4.460807 0.000000 15 H 1.080707 3.743174 5.231221 1.801589 0.000000 16 H 2.823743 4.990306 5.742487 3.859217 2.242380 17 S 3.648569 2.489414 3.482309 3.990962 4.486866 18 O 3.464552 2.991933 4.684211 3.696291 4.148785 19 O 4.137675 3.674965 3.854271 4.832513 4.736527 16 17 18 19 16 H 0.000000 17 S 4.859835 0.000000 18 O 4.777255 1.456150 0.000000 19 O 4.290854 1.700958 2.640625 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): 1.3496469 1.1355892 0.9694655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9824003830 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320722095010E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347899 0.000351978 -0.000333153 2 6 -0.000384466 0.000409154 -0.000441805 3 6 -0.000080133 0.000383650 -0.000324813 4 6 0.000012026 0.000345019 -0.000015039 5 6 0.000001661 0.000164052 -0.000038038 6 6 0.000527296 0.000212501 -0.000127229 7 1 0.000043298 -0.000023720 0.000068941 8 1 0.000058237 0.000047123 -0.000037646 9 1 -0.000046081 0.000056272 -0.000049268 10 6 0.000357558 -0.000261555 0.000682573 11 6 0.000494977 -0.000276138 0.000652649 12 1 0.000009757 0.000001899 0.000007099 13 1 0.000097154 0.000026739 -0.000020964 14 1 0.000079252 -0.000060161 0.000072175 15 1 0.000051105 -0.000031831 0.000075645 16 1 0.000042193 -0.000099803 0.000101152 17 16 -0.001040193 -0.000031476 0.000977981 18 8 0.000331136 -0.000952133 -0.001422414 19 8 -0.000902677 -0.000261571 0.000172153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422414 RMS 0.000399404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024188732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48111 # 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 0.453598 -1.987082 0.597507 2 6 0 0.682496 -1.247180 -0.703350 3 6 0 1.438381 0.046892 -0.414632 4 6 0 0.800930 0.841592 0.664692 5 6 0 -0.419331 0.161876 1.237947 6 6 0 -0.126786 -1.263136 1.567901 7 1 0 2.953539 -0.200204 -1.892249 8 1 0 0.737185 -3.026496 0.665574 9 1 0 1.121516 -1.862417 -1.514041 10 6 0 2.528339 0.397490 -1.098142 11 6 0 1.210804 2.045384 1.072669 12 1 0 -0.879961 0.728706 2.066406 13 1 0 -0.388765 -1.633498 2.551538 14 1 0 0.717011 2.614416 1.846519 15 1 0 2.062316 2.559114 0.649653 16 1 0 3.072516 1.315933 -0.921381 17 16 0 -1.595433 0.084827 -0.227841 18 8 0 -1.711512 1.445034 -0.734726 19 8 0 -0.619275 -0.892456 -1.221494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513962 0.000000 3 C 2.476141 1.526218 0.000000 4 C 2.850710 2.499706 1.484194 0.000000 5 C 2.406281 2.639715 2.489042 1.509858 0.000000 6 C 1.342612 2.411176 2.845409 2.471097 1.491681 7 H 3.954937 2.768985 2.130754 3.501002 4.615786 8 H 1.079554 2.245643 3.332301 3.868613 3.439601 9 H 2.218173 1.108366 2.225885 3.487308 3.747721 10 C 3.586915 2.503585 1.333459 2.507738 3.768498 11 C 4.130366 3.778138 2.501565 1.335499 2.496449 12 H 3.363265 3.743921 3.463399 2.191561 1.104455 13 H 2.157043 3.448354 3.867860 3.331911 2.224821 14 H 4.775270 4.627629 3.496478 2.132291 2.770665 15 H 4.822716 4.268770 2.798796 2.131010 3.500201 16 H 4.480587 3.511307 2.130178 2.810824 4.264685 17 S 3.028619 2.681289 3.039796 2.666808 1.880874 18 O 4.271062 3.602815 3.461082 2.938516 2.684710 19 O 2.378660 1.445306 2.401531 2.929437 2.683364 6 7 8 9 10 6 C 0.000000 7 H 4.752984 0.000000 8 H 2.161036 4.409378 0.000000 9 H 3.378722 2.502459 2.500702 0.000000 10 C 4.112803 1.081036 4.247659 2.694309 0.000000 11 C 3.602874 4.107375 5.110186 4.687211 3.027189 12 H 2.187056 5.588341 4.321925 4.851745 4.662679 13 H 1.083211 5.742175 2.600974 4.343074 5.094563 14 H 3.978068 5.186765 5.763239 5.612399 4.106909 15 H 4.499437 3.856084 5.740668 5.011648 2.818614 16 H 4.804544 1.804276 5.179660 3.776182 1.082086 17 S 2.683024 4.852282 3.989941 3.581603 4.226189 18 O 3.891996 5.080293 5.286922 4.424095 4.382437 19 O 2.856689 3.700558 3.155176 2.014141 3.403917 11 12 13 14 15 11 C 0.000000 12 H 2.663166 0.000000 13 H 4.275494 2.461024 0.000000 14 H 1.080034 2.480841 4.445736 0.000000 15 H 1.080710 3.743605 5.215646 1.801497 0.000000 16 H 2.823882 4.989367 5.721956 3.859499 2.243692 17 S 3.661978 2.487982 3.483338 4.006144 4.502358 18 O 3.488127 3.008479 4.693246 3.732024 4.171266 19 O 4.152502 3.675107 3.852019 4.847320 4.754520 16 17 18 19 16 H 0.000000 17 S 4.877127 0.000000 18 O 4.789408 1.456218 0.000000 19 O 4.312351 1.701561 2.625602 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): 1.3534783 1.1309915 0.9685818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9490592585 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000854 -0.000050 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322589219114E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219422 0.000207232 -0.000174789 2 6 -0.000201053 0.000217470 -0.000224685 3 6 0.000031726 0.000242164 -0.000215102 4 6 0.000053564 0.000254804 0.000019388 5 6 -0.000000819 0.000103993 -0.000046781 6 6 0.000278967 0.000136742 -0.000079866 7 1 0.000019768 -0.000010608 0.000040570 8 1 0.000034681 0.000033178 -0.000019616 9 1 -0.000028700 0.000033856 -0.000022445 10 6 0.000130971 -0.000142861 0.000404986 11 6 0.000324221 -0.000258161 0.000387877 12 1 0.000004457 0.000002442 -0.000000475 13 1 0.000052067 0.000021098 -0.000019658 14 1 0.000054613 -0.000050592 0.000033229 15 1 0.000031699 -0.000031175 0.000048278 16 1 0.000002251 -0.000074294 0.000055802 17 16 -0.000565909 0.000105431 0.000409033 18 8 0.000027890 -0.000596680 -0.000743364 19 8 -0.000469816 -0.000194037 0.000147619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743364 RMS 0.000221333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039945753 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78579 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460235 -1.980623 0.593718 2 6 0 0.677516 -1.240891 -0.709652 3 6 0 1.435165 0.052106 -0.418669 4 6 0 0.801827 0.845254 0.664359 5 6 0 -0.419686 0.166233 1.235702 6 6 0 -0.119134 -1.257937 1.565697 7 1 0 2.962303 -0.204159 -1.882397 8 1 0 0.750375 -3.018141 0.661951 9 1 0 1.114914 -1.853669 -1.523132 10 6 0 2.535230 0.394421 -1.089983 11 6 0 1.224702 2.039332 1.087398 12 1 0 -0.879374 0.731457 2.065800 13 1 0 -0.373462 -1.627682 2.551495 14 1 0 0.737607 2.603617 1.868875 15 1 0 2.081185 2.549555 0.670165 16 1 0 3.086337 1.306990 -0.904512 17 16 0 -1.601788 0.083622 -0.223463 18 8 0 -1.714468 1.435514 -0.752723 19 8 0 -0.629518 -0.896598 -1.218776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 2.471316 1.526612 0.000000 4 C 2.847325 2.501072 1.484301 0.000000 5 C 2.407363 2.639745 2.488059 1.509833 0.000000 6 C 1.342642 2.410842 2.840733 2.466574 1.492477 7 H 3.943008 2.769548 2.130803 3.500698 4.614930 8 H 1.079481 2.246157 3.326123 3.863738 3.440708 9 H 2.219409 1.108405 2.225843 3.488170 3.747821 10 C 3.575093 2.503997 1.333411 2.507121 3.767281 11 C 4.121671 3.780035 2.502319 1.335518 2.496899 12 H 3.364069 3.743955 3.462831 2.191671 1.104471 13 H 2.156967 3.448078 3.861954 3.325356 2.225214 14 H 4.766363 4.629541 3.497092 2.132328 2.771475 15 H 4.812052 4.271026 2.800028 2.131064 3.500630 16 H 4.466487 3.511707 2.130058 2.809545 4.263102 17 S 3.029989 2.680660 3.043383 2.673139 1.879721 18 O 4.267580 3.589789 3.456240 2.947587 2.690980 19 O 2.376512 1.444328 2.408968 2.937516 2.682929 6 7 8 9 10 6 C 0.000000 7 H 4.742895 0.000000 8 H 2.161278 4.391449 0.000000 9 H 3.379147 2.502559 2.502693 0.000000 10 C 4.102264 1.081022 4.230906 2.694221 0.000000 11 C 3.592582 4.107577 5.097453 4.688537 3.027243 12 H 2.187637 5.587676 4.322773 4.851855 4.661768 13 H 1.083139 5.728275 2.601300 4.343836 5.080330 14 H 3.967054 5.186995 5.749869 5.613864 4.106925 15 H 4.487803 3.856797 5.724541 5.013244 2.819376 16 H 4.791224 1.804221 5.159194 3.776105 1.082082 17 S 2.683121 4.864751 3.992188 3.580880 4.238203 18 O 3.895490 5.082998 5.283162 4.406547 4.388342 19 O 2.853831 3.717666 3.153123 2.012874 3.420373 11 12 13 14 15 11 C 0.000000 12 H 2.663634 0.000000 13 H 4.259660 2.461175 0.000000 14 H 1.079993 2.481610 4.427678 0.000000 15 H 1.080728 3.744087 5.197500 1.801396 0.000000 16 H 2.823068 4.988071 5.703200 3.858684 2.243637 17 S 3.678614 2.486423 3.483925 4.025049 4.521469 18 O 3.519853 3.022773 4.700992 3.774906 4.203888 19 O 4.168484 3.674430 3.849025 4.863551 4.774095 16 17 18 19 16 H 0.000000 17 S 4.892747 0.000000 18 O 4.804923 1.456168 0.000000 19 O 4.331529 1.701996 2.614014 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): 1.3576381 1.1251697 0.9672162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8825543161 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000900 -0.000047 0.000589 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429733965E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051805 0.000073339 -0.000034790 2 6 -0.000049109 0.000050791 -0.000033345 3 6 0.000091569 0.000109501 -0.000090569 4 6 0.000095515 0.000227626 0.000067118 5 6 -0.000001052 0.000053563 -0.000031228 6 6 0.000049381 0.000065006 -0.000012797 7 1 -0.000001667 -0.000000278 0.000010915 8 1 0.000006619 0.000019068 -0.000004814 9 1 -0.000009882 0.000010495 0.000000103 10 6 -0.000051808 -0.000031849 0.000110654 11 6 0.000103482 -0.000251898 0.000108478 12 1 -0.000000423 0.000004391 -0.000004247 13 1 0.000012101 0.000014248 -0.000013275 14 1 0.000026088 -0.000043799 -0.000007565 15 1 0.000000004 -0.000034380 0.000021631 16 1 -0.000023599 -0.000040443 0.000010173 17 16 -0.000145774 0.000099413 0.000005087 18 8 -0.000087331 -0.000265941 -0.000147197 19 8 -0.000065918 -0.000058852 0.000045668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265941 RMS 0.000080670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103845770 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08688 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001283 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 0.446517 -2.054328 0.590653 2 6 0 0.975885 -1.399012 -0.506266 3 6 0 1.468794 -0.003260 -0.372071 4 6 0 0.824259 0.802159 0.699024 5 6 0 -0.209512 0.097166 1.488574 6 6 0 -0.170118 -1.276704 1.604914 7 1 0 2.911210 -0.141880 -1.941042 8 1 0 0.364330 -3.136011 0.613530 9 1 0 1.260491 -1.942801 -1.408495 10 6 0 2.452476 0.449900 -1.161877 11 6 0 1.163292 2.070830 0.973541 12 1 0 -0.767537 0.702425 2.203869 13 1 0 -0.710696 -1.784580 2.404391 14 1 0 0.694645 2.655049 1.751803 15 1 0 1.924108 2.616887 0.436047 16 1 0 2.867000 1.445756 -1.086552 17 16 0 -1.575707 0.125896 -0.427629 18 8 0 -1.838225 1.513537 -0.615153 19 8 0 -0.765785 -0.806077 -1.205585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383077 0.000000 3 C 2.485713 1.486302 0.000000 4 C 2.883393 2.514134 1.487068 0.000000 5 C 2.421892 2.760997 2.507748 1.479557 0.000000 6 C 1.419036 2.405278 2.866385 2.476105 1.379349 7 H 4.017667 2.717434 2.135754 3.495214 4.643093 8 H 1.085042 2.155251 3.464878 3.965858 3.398298 9 H 2.161386 1.091203 2.208933 3.488086 3.836064 10 C 3.656008 2.455325 1.340439 2.497625 3.772995 11 C 4.204438 3.776871 2.491155 1.341577 2.458699 12 H 3.417028 3.847128 3.483481 2.192789 1.090586 13 H 2.168306 3.386021 3.953735 3.457685 2.151946 14 H 4.856755 4.649020 3.489521 2.135028 2.725721 15 H 4.901778 4.232556 2.779485 2.138238 3.465421 16 H 4.574095 3.464932 2.136612 2.788420 4.232600 17 S 3.143193 2.973575 3.047746 2.736149 2.353539 18 O 4.404961 4.051422 3.646387 3.053185 3.014048 19 O 2.500857 1.968257 2.516467 2.956721 2.895476 6 7 8 9 10 6 C 0.000000 7 H 4.832826 0.000000 8 H 2.173822 4.687991 0.000000 9 H 3.401612 2.500359 2.513054 0.000000 10 C 4.185008 1.080619 4.513444 2.684523 0.000000 11 C 3.658223 4.055378 5.280070 4.668273 2.974797 12 H 2.152349 5.605918 4.306262 4.915211 4.664815 13 H 1.090562 5.890624 2.487817 4.295197 5.264677 14 H 4.028408 5.135472 5.911104 5.607842 4.054896 15 H 4.572973 3.773025 5.963241 4.963212 2.743787 16 H 4.886703 1.803523 5.490558 3.763885 1.081311 17 S 2.841513 4.742841 3.935453 3.644945 4.107353 18 O 3.936588 5.201492 5.289538 4.709321 4.454250 19 O 2.911222 3.808195 3.164638 2.332190 3.454937 11 12 13 14 15 11 C 0.000000 12 H 2.667272 0.000000 13 H 4.519220 2.495723 0.000000 14 H 1.080108 2.480944 4.702250 0.000000 15 H 1.079777 3.746374 5.494495 1.801180 0.000000 16 H 2.745418 4.958757 5.951610 3.773298 2.139837 17 S 3.639802 2.812527 3.523989 4.037454 4.381744 18 O 3.441458 3.122685 4.611566 3.649789 4.059256 19 O 4.092252 3.728265 3.740646 4.781045 4.652651 16 17 18 19 16 H 0.000000 17 S 4.681223 0.000000 18 O 4.729266 1.424651 0.000000 19 O 4.275751 1.459370 2.622850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931673 1.0958479 0.9333412 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 349.2217041713 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= -0.009999 -0.000688 -0.005710 Rot= 1.000000 0.000136 -0.000189 0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917643045966E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353257 -0.000391863 0.000035169 2 6 0.004096156 -0.001287025 0.001784439 3 6 0.000421622 -0.000421027 0.000261894 4 6 0.000183916 -0.000200544 0.000164878 5 6 0.002213495 0.000031773 0.002515445 6 6 -0.000119893 -0.000056171 0.000395834 7 1 0.000031440 0.000006752 0.000038337 8 1 -0.000175547 0.000068812 -0.000054756 9 1 0.000369485 -0.000110193 0.000152237 10 6 -0.000222997 0.000201020 -0.000057961 11 6 -0.000130106 -0.000054369 -0.000194827 12 1 0.000140954 0.000001273 0.000142972 13 1 -0.000107454 -0.000003900 -0.000158799 14 1 0.000014959 -0.000008639 0.000004867 15 1 -0.000055263 0.000014831 -0.000063703 16 1 -0.000115223 0.000046552 -0.000090519 17 16 -0.002272739 0.001003671 -0.002720338 18 8 -0.000604446 0.000220075 0.000126099 19 8 -0.004021619 0.000938970 -0.002281269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096156 RMS 0.001112610 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 = 0.000006840 at pt 18 Maximum DWI gradient std dev = 0.039920337 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449739 -2.055775 0.588511 2 6 0 0.999453 -1.408060 -0.493668 3 6 0 1.471083 -0.005531 -0.370103 4 6 0 0.825756 0.800834 0.700015 5 6 0 -0.196243 0.094926 1.503632 6 6 0 -0.171117 -1.274419 1.607551 7 1 0 2.913372 -0.141183 -1.939190 8 1 0 0.351480 -3.136520 0.610154 9 1 0 1.282266 -1.948668 -1.397935 10 6 0 2.451417 0.451357 -1.162511 11 6 0 1.162625 2.070764 0.972245 12 1 0 -0.758556 0.702814 2.213417 13 1 0 -0.721078 -1.787430 2.397130 14 1 0 0.695488 2.654743 1.751695 15 1 0 1.920273 2.618143 0.431324 16 1 0 2.859280 1.450122 -1.092742 17 16 0 -1.580337 0.127431 -0.434223 18 8 0 -1.841026 1.514827 -0.614613 19 8 0 -0.784513 -0.800765 -1.214854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375803 0.000000 3 C 2.483060 1.484854 0.000000 4 C 2.883408 2.516797 1.487220 0.000000 5 C 2.424924 2.770896 2.510169 1.479387 0.000000 6 C 1.426332 2.408987 2.866707 2.474682 1.373512 7 H 4.015523 2.712489 2.135564 3.494416 4.645263 8 H 1.085418 2.150783 3.466628 3.966834 3.397137 9 H 2.156511 1.090843 2.206326 3.488490 3.844653 10 C 3.654929 2.452138 1.340788 2.496780 3.774316 11 C 4.205210 3.778591 2.491595 1.341757 2.456182 12 H 3.422004 3.856773 3.485343 2.193179 1.090651 13 H 2.171158 3.385390 3.954531 3.460058 2.148733 14 H 4.858227 4.651926 3.490075 2.135410 2.722018 15 H 4.902315 4.232474 2.779878 2.138405 3.463540 16 H 4.574256 3.462232 2.137340 2.787611 4.232485 17 S 3.151759 3.002762 3.054988 2.743948 2.381608 18 O 4.409571 4.077526 3.652580 3.057738 3.034534 19 O 2.520031 2.017784 2.536478 2.970659 2.922070 6 7 8 9 10 6 C 0.000000 7 H 4.835046 0.000000 8 H 2.176081 4.694091 0.000000 9 H 3.405860 2.494086 2.511927 0.000000 10 C 4.186792 1.080619 4.519396 2.680011 0.000000 11 C 3.656874 4.053922 5.282506 4.667751 2.973323 12 H 2.149792 5.607096 4.306171 4.923126 4.665195 13 H 1.090446 5.892625 2.482682 4.294404 5.267631 14 H 4.026176 5.134086 5.912713 5.608553 4.053491 15 H 4.572686 3.770870 5.967348 4.960746 2.741785 16 H 4.888559 1.803233 5.497836 3.759240 1.081088 17 S 2.849548 4.746630 3.933956 3.665164 4.109789 18 O 3.937830 5.205879 5.286035 4.729096 4.456033 19 O 2.926871 3.825450 3.174411 2.371240 3.470129 11 12 13 14 15 11 C 0.000000 12 H 2.665095 0.000000 13 H 4.523748 2.497292 0.000000 14 H 1.080180 2.477390 4.707032 0.000000 15 H 1.079931 3.744391 5.500019 1.801337 0.000000 16 H 2.743722 4.957610 5.956502 3.771462 2.137472 17 S 3.643973 2.831323 3.524426 4.042885 4.382589 18 O 3.442253 3.135102 4.607579 3.651400 4.056927 19 O 4.101272 3.743591 3.744858 4.788669 4.659904 16 17 18 19 16 H 0.000000 17 S 4.679033 0.000000 18 O 4.725005 1.423154 0.000000 19 O 4.284697 1.450610 2.615049 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): 1.2901054 1.0893873 0.9296898 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 348.8259243818 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827791421347E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614627 -0.000482210 -0.000071729 2 6 0.006250196 -0.002116546 0.003074918 3 6 0.000790179 -0.000662884 0.000567715 4 6 0.000456948 -0.000385283 0.000372843 5 6 0.003547359 -0.000276327 0.003936530 6 6 -0.000166926 0.000109825 0.000587504 7 1 0.000051684 0.000020751 0.000049442 8 1 -0.000264068 0.000050177 -0.000076388 9 1 0.000584781 -0.000175532 0.000251484 10 6 -0.000337327 0.000403203 -0.000157810 11 6 -0.000189519 -0.000032640 -0.000380868 12 1 0.000244737 0.000004339 0.000249808 13 1 -0.000193682 -0.000033186 -0.000194264 14 1 0.000022081 -0.000009559 -0.000003340 15 1 -0.000101329 0.000028828 -0.000113505 16 1 -0.000196834 0.000087449 -0.000151685 17 16 -0.003614592 0.001434336 -0.004566730 18 8 -0.001042158 0.000500818 0.000229350 19 8 -0.006456155 0.001534442 -0.003603277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456155 RMS 0.001775673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025503318 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452587 -2.057330 0.587178 2 6 0 1.022445 -1.416521 -0.481269 3 6 0 1.474146 -0.007982 -0.367588 4 6 0 0.827887 0.799250 0.701563 5 6 0 -0.182800 0.092809 1.518415 6 6 0 -0.171977 -1.272893 1.610062 7 1 0 2.915681 -0.140099 -1.937440 8 1 0 0.339915 -3.137062 0.607129 9 1 0 1.307094 -1.955525 -1.385660 10 6 0 2.450260 0.453060 -1.163302 11 6 0 1.161941 2.070776 0.970683 12 1 0 -0.747434 0.702810 2.224626 13 1 0 -0.730731 -1.790044 2.390572 14 1 0 0.696336 2.654547 1.751291 15 1 0 1.915726 2.619735 0.425736 16 1 0 2.850530 1.455096 -1.099689 17 16 0 -1.585410 0.129259 -0.440899 18 8 0 -1.844118 1.516553 -0.613932 19 8 0 -0.802913 -0.796286 -1.224921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370019 0.000000 3 C 2.480925 1.483557 0.000000 4 C 2.883398 2.519243 1.487399 0.000000 5 C 2.427759 2.780185 2.512496 1.479119 0.000000 6 C 1.432380 2.412662 2.867197 2.473636 1.368817 7 H 4.014511 2.708141 2.135395 3.493650 4.647339 8 H 1.085779 2.147258 3.468097 3.967567 3.396431 9 H 2.152357 1.090630 2.203929 3.489258 3.853454 10 C 3.654714 2.449319 1.341089 2.495929 3.775499 11 C 4.206128 3.780062 2.491922 1.341937 2.453710 12 H 3.426318 3.865994 3.487150 2.193322 1.090710 13 H 2.173456 3.385353 3.955335 3.462151 2.146165 14 H 4.859667 4.654490 3.490515 2.135735 2.718385 15 H 4.903242 4.232255 2.780153 2.138607 3.461664 16 H 4.575236 3.459845 2.137990 2.786705 4.232184 17 S 3.160941 3.031827 3.063510 2.752836 2.409886 18 O 4.414766 4.103377 3.660023 3.063439 3.055148 19 O 2.539727 2.066311 2.557624 2.986065 2.949732 6 7 8 9 10 6 C 0.000000 7 H 4.837522 0.000000 8 H 2.177851 4.700126 0.000000 9 H 3.409983 2.487526 2.510513 0.000000 10 C 4.188865 1.080621 4.525148 2.675361 0.000000 11 C 3.656264 4.052252 5.284835 4.667389 2.971643 12 H 2.147613 5.608181 4.306187 4.931734 4.665370 13 H 1.090343 5.894940 2.478187 4.294187 5.270697 14 H 4.024761 5.132472 5.914295 5.609479 4.051870 15 H 4.573149 3.768447 5.971332 4.958286 2.739571 16 H 4.890830 1.802975 5.504937 3.754505 1.080897 17 S 2.858367 4.751000 3.933713 3.688561 4.112584 18 O 3.939951 5.210743 5.283666 4.751950 4.458083 19 O 2.943189 3.842682 3.184603 2.412841 3.485369 11 12 13 14 15 11 C 0.000000 12 H 2.662596 0.000000 13 H 4.528159 2.498427 0.000000 14 H 1.080244 2.473418 4.711645 0.000000 15 H 1.080054 3.742063 5.505495 1.801450 0.000000 16 H 2.741684 4.956042 5.961399 3.769260 2.134751 17 S 3.648286 2.852401 3.525823 4.048351 4.383090 18 O 3.443045 3.149970 4.604374 3.652838 4.053930 19 O 4.111128 3.761615 3.750274 4.797274 4.667427 16 17 18 19 16 H 0.000000 17 S 4.676474 0.000000 18 O 4.720111 1.421778 0.000000 19 O 4.293256 1.443477 2.608954 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): 1.2867683 1.0826295 0.9257502 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 348.4040489998 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707681966810E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674916 -0.000560875 0.000026845 2 6 0.007169319 -0.002407064 0.003708300 3 6 0.001189345 -0.000826995 0.000880378 4 6 0.000787721 -0.000548864 0.000632764 5 6 0.004267620 -0.000443424 0.004577187 6 6 -0.000178186 0.000042839 0.000679793 7 1 0.000063683 0.000037949 0.000051016 8 1 -0.000276439 0.000037258 -0.000078508 9 1 0.000750925 -0.000220895 0.000349344 10 6 -0.000419745 0.000578002 -0.000256076 11 6 -0.000224327 0.000002749 -0.000551655 12 1 0.000344244 -0.000004959 0.000337183 13 1 -0.000219788 -0.000042574 -0.000192796 14 1 0.000024657 -0.000006071 -0.000015599 15 1 -0.000141256 0.000043179 -0.000159145 16 1 -0.000261788 0.000121005 -0.000199673 17 16 -0.004605881 0.001854736 -0.005562639 18 8 -0.001375966 0.000812512 0.000333326 19 8 -0.007569055 0.001531490 -0.004560044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569055 RMS 0.002122173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014400733 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455066 -2.058985 0.586612 2 6 0 1.044617 -1.424350 -0.469015 3 6 0 1.478088 -0.010606 -0.364432 4 6 0 0.830801 0.797373 0.703765 5 6 0 -0.169224 0.090692 1.532801 6 6 0 -0.172714 -1.272093 1.612462 7 1 0 2.917999 -0.138496 -1.935961 8 1 0 0.329873 -3.137695 0.604548 9 1 0 1.334688 -1.963234 -1.371618 10 6 0 2.448986 0.455048 -1.164288 11 6 0 1.161237 2.070893 0.968804 12 1 0 -0.734131 0.702342 2.237434 13 1 0 -0.739539 -1.792410 2.384868 14 1 0 0.697095 2.654566 1.750431 15 1 0 1.910421 2.621677 0.419178 16 1 0 2.840708 1.460699 -1.107392 17 16 0 -1.590902 0.131364 -0.447698 18 8 0 -1.847537 1.518742 -0.613083 19 8 0 -0.820932 -0.792656 -1.235723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365533 0.000000 3 C 2.479297 1.482399 0.000000 4 C 2.883345 2.521345 1.487566 0.000000 5 C 2.430252 2.788553 2.514635 1.478765 0.000000 6 C 1.437246 2.416117 2.867858 2.472946 1.365116 7 H 4.014684 2.704609 2.135276 3.492907 4.649277 8 H 1.086099 2.144516 3.469295 3.968064 3.396062 9 H 2.148853 1.090518 2.201760 3.490281 3.862126 10 C 3.655370 2.446997 1.341360 2.495061 3.776515 11 C 4.207213 3.781223 2.492097 1.342121 2.451411 12 H 3.429917 3.874484 3.488827 2.193213 1.090753 13 H 2.175285 3.385753 3.956178 3.463964 2.144144 14 H 4.861133 4.656637 3.490807 2.136014 2.715017 15 H 4.904557 4.231883 2.780264 2.138844 3.459908 16 H 4.577020 3.457886 2.138565 2.785681 4.231693 17 S 3.170712 3.060500 3.073400 2.762983 2.438278 18 O 4.420564 4.128814 3.668857 3.070498 3.075854 19 O 2.559818 2.113564 2.579970 3.003003 2.978213 6 7 8 9 10 6 C 0.000000 7 H 4.840336 0.000000 8 H 2.179210 4.706142 0.000000 9 H 3.413894 2.480932 2.508833 0.000000 10 C 4.191261 1.080623 4.530699 2.670718 0.000000 11 C 3.656402 4.050342 5.287083 4.667102 2.969736 12 H 2.145734 5.609125 4.306311 4.940705 4.665308 13 H 1.090244 5.897675 2.474464 4.294506 5.273923 14 H 4.024208 5.130604 5.915927 5.610507 4.050011 15 H 4.574366 3.765693 5.975187 4.955787 2.737096 16 H 4.893513 1.802755 5.511829 3.749831 1.080748 17 S 2.867963 4.755831 3.934888 3.714841 4.115697 18 O 3.942949 5.216012 5.282627 4.777666 4.460424 19 O 2.960103 3.859775 3.195334 2.456709 3.500605 11 12 13 14 15 11 C 0.000000 12 H 2.659844 0.000000 13 H 4.532472 2.499111 0.000000 14 H 1.080298 2.469161 4.716145 0.000000 15 H 1.080152 3.739459 5.510934 1.801521 0.000000 16 H 2.739261 4.954032 5.966303 3.766636 2.131600 17 S 3.652741 2.875762 3.528337 4.053794 4.383194 18 O 3.443829 3.167274 4.602076 3.653963 4.050220 19 O 4.121753 3.782244 3.756969 4.806752 4.675110 16 17 18 19 16 H 0.000000 17 S 4.673488 0.000000 18 O 4.714589 1.420574 0.000000 19 O 4.301358 1.437932 2.604642 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): 1.2831813 1.0756127 0.9215336 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 347.9583216226 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573542349082E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653877 -0.000593361 0.000161743 2 6 0.007278942 -0.002404409 0.003956766 3 6 0.001541272 -0.000915916 0.001148218 4 6 0.001109174 -0.000672698 0.000885769 5 6 0.004551287 -0.000573800 0.004709600 6 6 -0.000164430 -0.000072742 0.000700859 7 1 0.000064520 0.000056353 0.000042604 8 1 -0.000251242 0.000023726 -0.000070071 9 1 0.000847675 -0.000243535 0.000425751 10 6 -0.000479745 0.000709233 -0.000340143 11 6 -0.000242139 0.000041229 -0.000692876 12 1 0.000418605 -0.000018770 0.000395172 13 1 -0.000215710 -0.000043674 -0.000171637 14 1 0.000021651 0.000001376 -0.000031799 15 1 -0.000170668 0.000052742 -0.000193525 16 1 -0.000305971 0.000139814 -0.000228968 17 16 -0.005163578 0.002126158 -0.006061745 18 8 -0.001599986 0.001057290 0.000427831 19 8 -0.007893534 0.001330985 -0.005063550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893534 RMS 0.002257748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009816879 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457257 -2.060711 0.586678 2 6 0 1.065861 -1.431581 -0.456851 3 6 0 1.482877 -0.013370 -0.360646 4 6 0 0.834516 0.795219 0.706626 5 6 0 -0.155592 0.088475 1.546722 6 6 0 -0.173334 -1.271887 1.614764 7 1 0 2.920121 -0.136331 -1.934925 8 1 0 0.321313 -3.138440 0.602411 9 1 0 1.364324 -1.971536 -1.356025 10 6 0 2.447580 0.457288 -1.165471 11 6 0 1.160506 2.071117 0.966613 12 1 0 -0.718977 0.701399 2.251520 13 1 0 -0.747535 -1.794555 2.379971 14 1 0 0.697648 2.654879 1.748996 15 1 0 1.904463 2.623879 0.411743 16 1 0 2.829984 1.466773 -1.115670 17 16 0 -1.596712 0.133690 -0.454669 18 8 0 -1.851264 1.521314 -0.612054 19 8 0 -0.838608 -0.789717 -1.247031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362042 0.000000 3 C 2.478089 1.481378 0.000000 4 C 2.883236 2.523061 1.487702 0.000000 5 C 2.432338 2.795858 2.516546 1.478365 0.000000 6 C 1.441127 2.419234 2.868649 2.472530 1.362178 7 H 4.015896 2.701972 2.135216 3.492181 4.651066 8 H 1.086382 2.142371 3.470270 3.968363 3.395900 9 H 2.145884 1.090479 2.199829 3.491441 3.870365 10 C 3.656738 2.445223 1.341609 2.494177 3.777369 11 C 4.208433 3.782076 2.492112 1.342303 2.449390 12 H 3.432853 3.882078 3.490339 2.192907 1.090788 13 H 2.176755 3.386402 3.957062 3.465530 2.142546 14 H 4.862670 4.658380 3.490949 2.136260 2.712078 15 H 4.906158 4.231367 2.780180 2.139098 3.458364 16 H 4.579407 3.456389 2.139061 2.784535 4.231040 17 S 3.180973 3.088588 3.084532 2.774364 2.466665 18 O 4.426865 4.153709 3.678988 3.078887 3.096553 19 O 2.580152 2.159486 2.603399 3.021281 3.007122 6 7 8 9 10 6 C 0.000000 7 H 4.843474 0.000000 8 H 2.180264 4.712169 0.000000 9 H 3.417526 2.474592 2.506992 0.000000 10 C 4.193917 1.080620 4.536042 2.666260 0.000000 11 C 3.657171 4.048209 5.289269 4.666822 2.967623 12 H 2.144072 5.609916 4.306521 4.949657 4.665030 13 H 1.090152 5.900825 2.471474 4.295223 5.277283 14 H 4.024440 5.128501 5.917671 5.611535 4.047936 15 H 4.576188 3.762602 5.978882 4.953240 2.734354 16 H 4.896473 1.802567 5.518443 3.745384 1.080635 17 S 2.878229 4.760867 3.937394 3.743281 4.119011 18 O 3.946662 5.221484 5.282832 4.805569 4.463012 19 O 2.977406 3.876617 3.206611 2.502296 3.515779 11 12 13 14 15 11 C 0.000000 12 H 2.656985 0.000000 13 H 4.536697 2.499420 0.000000 14 H 1.080342 2.464841 4.720609 0.000000 15 H 1.080231 3.736730 5.516301 1.801558 0.000000 16 H 2.736474 4.951655 5.971131 3.763610 2.128021 17 S 3.657310 2.901064 3.531914 4.059141 4.382914 18 O 3.444594 3.186595 4.600589 3.654651 4.045898 19 O 4.132922 3.804944 3.764723 4.816794 4.682799 16 17 18 19 16 H 0.000000 17 S 4.670082 0.000000 18 O 4.708575 1.419531 0.000000 19 O 4.309010 1.433610 2.601832 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): 1.2794362 1.0684162 0.9170947 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 347.4963079454 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435639338809E-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605992 -0.000595918 0.000285556 2 6 0.006954353 -0.002256320 0.003971906 3 6 0.001812324 -0.000947968 0.001350996 4 6 0.001381673 -0.000752848 0.001099815 5 6 0.004556876 -0.000671663 0.004553386 6 6 -0.000136152 -0.000184080 0.000683113 7 1 0.000055632 0.000072692 0.000027114 8 1 -0.000211987 0.000012045 -0.000057689 9 1 0.000881886 -0.000246075 0.000476989 10 6 -0.000524693 0.000788939 -0.000403676 11 6 -0.000250806 0.000074421 -0.000796083 12 1 0.000463752 -0.000033453 0.000423174 13 1 -0.000197697 -0.000040806 -0.000144988 14 1 0.000013902 0.000010892 -0.000049644 15 1 -0.000188582 0.000056655 -0.000214991 16 1 -0.000329749 0.000145837 -0.000241077 17 16 -0.005382147 0.002267636 -0.006251248 18 8 -0.001731204 0.001210651 0.000506901 19 8 -0.007773373 0.001089366 -0.005219554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773373 RMS 0.002265604 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= -0.0004315581 Current lowest Hessian eigenvalue = 0.0000522809 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485394 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52510 # 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 0.459249 -2.062491 0.587256 2 6 0 1.086181 -1.438277 -0.444742 3 6 0 1.488446 -0.016242 -0.356271 4 6 0 0.839008 0.792823 0.710117 5 6 0 -0.141970 0.086105 1.560152 6 6 0 -0.173834 -1.272154 1.616983 7 1 0 2.921843 -0.133619 -1.934475 8 1 0 0.314096 -3.139300 0.600685 9 1 0 1.395248 -1.980167 -1.339167 10 6 0 2.446030 0.459724 -1.166839 11 6 0 1.159740 2.071438 0.964140 12 1 0 -0.702389 0.699998 2.266517 13 1 0 -0.754807 -1.796509 2.375776 14 1 0 0.697881 2.655538 1.746908 15 1 0 1.897990 2.626239 0.403581 16 1 0 2.818572 1.473132 -1.124320 17 16 0 -1.602756 0.136192 -0.461839 18 8 0 -1.855269 1.524178 -0.610843 19 8 0 -0.855992 -0.787314 -1.258661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359304 0.000000 3 C 2.477221 1.480482 0.000000 4 C 2.883076 2.524401 1.487797 0.000000 5 C 2.434021 2.802088 2.518215 1.477947 0.000000 6 C 1.444218 2.421972 2.869533 2.472323 1.359820 7 H 4.017965 2.700202 2.135213 3.491470 4.652703 8 H 1.086631 2.140680 3.471073 3.968513 3.395852 9 H 2.143356 1.090487 2.198129 3.492626 3.877960 10 C 3.658650 2.443976 1.341839 2.493279 3.778071 11 C 4.209763 3.782652 2.491975 1.342481 2.447699 12 H 3.435210 3.888718 3.491672 2.192464 1.090819 13 H 2.177954 3.387166 3.957981 3.466887 2.141272 14 H 4.864313 4.659767 3.490955 2.136483 2.709652 15 H 4.907943 4.230718 2.779894 2.139351 3.457076 16 H 4.582197 3.455330 2.139479 2.783282 4.230254 17 S 3.191657 3.116027 3.096758 2.786908 2.494965 18 O 4.433580 4.178021 3.690276 3.088519 3.117158 19 O 2.600643 2.204144 2.627784 3.040714 3.036180 6 7 8 9 10 6 C 0.000000 7 H 4.846889 0.000000 8 H 2.181095 4.718209 0.000000 9 H 3.420837 2.468729 2.505096 0.000000 10 C 4.196755 1.080610 4.541174 2.662124 0.000000 11 C 3.658446 4.045893 5.291409 4.666496 2.965339 12 H 2.142580 5.610553 4.306791 4.958258 4.664569 13 H 1.090067 5.904339 2.469128 4.296193 5.280727 14 H 4.025361 5.126206 5.919566 5.612481 4.045683 15 H 4.578456 3.759202 5.982392 4.950646 2.731365 16 H 4.899575 1.802406 5.524724 3.741294 1.080551 17 S 2.889075 4.765863 3.941082 3.773156 4.122422 18 O 3.950937 5.226959 5.284125 4.834951 4.465800 19 O 2.994951 3.893081 3.218402 2.549012 3.530847 11 12 13 14 15 11 C 0.000000 12 H 2.654159 0.000000 13 H 4.540840 2.499447 0.000000 14 H 1.080376 2.460668 4.725093 0.000000 15 H 1.080298 3.734020 5.521557 1.801568 0.000000 16 H 2.733378 4.949008 5.975807 3.760235 2.124055 17 S 3.661964 2.927877 3.536440 4.064308 4.382295 18 O 3.445337 3.207430 4.599769 3.654798 4.041108 19 O 4.144451 3.829173 3.773307 4.827131 4.690395 16 17 18 19 16 H 0.000000 17 S 4.666308 0.000000 18 O 4.702239 1.418616 0.000000 19 O 4.316258 1.430190 2.600234 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): 1.2756116 1.0611015 0.9124819 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 347.0242850290 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300017412411E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562711 -0.000579690 0.000379537 2 6 0.006436827 -0.002052784 0.003854396 3 6 0.001994007 -0.000939715 0.001484563 4 6 0.001585817 -0.000791177 0.001259567 5 6 0.004396451 -0.000738277 0.004253692 6 6 -0.000098316 -0.000266916 0.000646974 7 1 0.000040112 0.000084609 0.000008330 8 1 -0.000171614 0.000003054 -0.000045267 9 1 0.000868700 -0.000234456 0.000503785 10 6 -0.000557526 0.000817274 -0.000444494 11 6 -0.000254655 0.000097425 -0.000857941 12 1 0.000482030 -0.000046509 0.000426510 13 1 -0.000175374 -0.000036370 -0.000119972 14 1 0.000003133 0.000020391 -0.000066675 15 1 -0.000196036 0.000055571 -0.000224172 16 1 -0.000336279 0.000141848 -0.000239651 17 16 -0.005364928 0.002310727 -0.006242650 18 8 -0.001789332 0.001279828 0.000566470 19 8 -0.007425728 0.000875167 -0.005143004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425728 RMS 0.002200514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972092 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461142 -2.064311 0.588249 2 6 0 1.105654 -1.444510 -0.432666 3 6 0 1.494705 -0.019193 -0.351365 4 6 0 0.844214 0.790229 0.714187 5 6 0 -0.128411 0.083570 1.573100 6 6 0 -0.174200 -1.272781 1.619136 7 1 0 2.923002 -0.130437 -1.934691 8 1 0 0.308046 -3.140265 0.599316 9 1 0 1.426802 -1.988903 -1.321340 10 6 0 2.444331 0.462281 -1.168372 11 6 0 1.158933 2.071841 0.961431 12 1 0 -0.684784 0.698179 2.282077 13 1 0 -0.761461 -1.798301 2.372148 14 1 0 0.697705 2.656555 1.744148 15 1 0 1.891150 2.628658 0.394880 16 1 0 2.806692 1.479589 -1.133160 17 16 0 -1.608971 0.138837 -0.469214 18 8 0 -1.859523 1.527252 -0.609460 19 8 0 -0.873145 -0.785308 -1.270483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357135 0.000000 3 C 2.476617 1.479695 0.000000 4 C 2.882881 2.525407 1.487852 0.000000 5 C 2.435343 2.807319 2.519650 1.477531 0.000000 6 C 1.446688 2.424337 2.870471 2.472268 1.357904 7 H 4.020678 2.699189 2.135258 3.490779 4.654193 8 H 1.086848 2.139335 3.471750 3.968559 3.395860 9 H 2.141195 1.090524 2.196638 3.493759 3.884793 10 C 3.660932 2.443188 1.342053 2.492379 3.778636 11 C 4.211167 3.782997 2.491707 1.342649 2.446347 12 H 3.437084 3.894434 3.492824 2.191938 1.090845 13 H 2.178947 3.387959 3.958918 3.468071 2.140249 14 H 4.866070 4.660866 3.490847 2.136693 2.707762 15 H 4.909813 4.229956 2.779418 2.139591 3.456053 16 H 4.585202 3.454645 2.139827 2.781946 4.229367 17 S 3.202726 3.142850 3.109930 2.800511 2.523124 18 O 4.440644 4.201774 3.702561 3.099264 3.137600 19 O 2.621269 2.247694 2.653002 3.061136 3.065215 6 7 8 9 10 6 C 0.000000 7 H 4.850494 0.000000 8 H 2.181764 4.724220 0.000000 9 H 3.423805 2.463476 2.503232 0.000000 10 C 4.199684 1.080594 4.546072 2.658395 0.000000 11 C 3.660097 4.043450 5.293504 4.666095 2.962937 12 H 2.141230 5.611048 4.307093 4.966268 4.663970 13 H 1.089988 5.908121 2.467315 4.297287 5.284185 14 H 4.026850 5.123780 5.921621 5.613295 4.043305 15 H 4.581015 3.755558 5.985690 4.948020 2.728178 16 H 4.902692 1.802266 5.530620 3.737639 1.080491 17 S 2.900421 4.770629 3.945785 3.803855 4.125856 18 O 3.955647 5.232276 5.286324 4.865188 4.468748 19 O 3.012649 3.909061 3.230663 2.596340 3.545779 11 12 13 14 15 11 C 0.000000 12 H 2.651480 0.000000 13 H 4.544891 2.499280 0.000000 14 H 1.080401 2.456803 4.729618 0.000000 15 H 1.080355 3.731448 5.526653 1.801559 0.000000 16 H 2.730052 4.946196 5.980256 3.756591 2.119784 17 S 3.666680 2.955772 3.541767 4.069229 4.381405 18 O 3.446063 3.229298 4.599460 3.654341 4.036006 19 O 4.156210 3.854465 3.782511 4.837560 4.697863 16 17 18 19 16 H 0.000000 17 S 4.662244 0.000000 18 O 4.695753 1.417795 0.000000 19 O 4.323172 1.427416 2.599583 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): 1.2717716 1.0537094 0.9077340 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 346.5469567279 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170046498260E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537050 -0.000551721 0.000443609 2 6 0.005862462 -0.001840121 0.003664753 3 6 0.002092997 -0.000904823 0.001555028 4 6 0.001717419 -0.000793964 0.001362093 5 6 0.004143615 -0.000774268 0.003895950 6 6 -0.000052788 -0.000317034 0.000603296 7 1 0.000021593 0.000090933 -0.000010157 8 1 -0.000135342 -0.000003118 -0.000034344 9 1 0.000824790 -0.000214878 0.000509904 10 6 -0.000578368 0.000800061 -0.000463396 11 6 -0.000255286 0.000108312 -0.000879660 12 1 0.000479110 -0.000056692 0.000412466 13 1 -0.000153015 -0.000031432 -0.000099244 14 1 -0.000008700 0.000028184 -0.000080704 15 1 -0.000195102 0.000050973 -0.000223050 16 1 -0.000329839 0.000131014 -0.000229100 17 16 -0.005201289 0.002286540 -0.006100920 18 8 -0.001792951 0.001285331 0.000604987 19 8 -0.006976355 0.000706704 -0.004931511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976355 RMS 0.002096089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107252 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463036 -2.066155 0.589587 2 6 0 1.124393 -1.450353 -0.420611 3 6 0 1.501556 -0.022197 -0.345999 4 6 0 0.850051 0.787488 0.718765 5 6 0 -0.114960 0.080884 1.585587 6 6 0 -0.174402 -1.273672 1.621239 7 1 0 2.923501 -0.126909 -1.935585 8 1 0 0.303005 -3.141315 0.598260 9 1 0 1.458482 -1.997583 -1.302812 10 6 0 2.442489 0.464873 -1.170040 11 6 0 1.158081 2.072302 0.958551 12 1 0 -0.666536 0.695988 2.297911 13 1 0 -0.767582 -1.799950 2.368956 14 1 0 0.697063 2.657900 1.740754 15 1 0 1.884078 2.631053 0.385835 16 1 0 2.794543 1.485973 -1.142047 17 16 0 -1.615314 0.141601 -0.476785 18 8 0 -1.863994 1.530472 -0.607920 19 8 0 -0.890134 -0.783586 -1.282429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355399 0.000000 3 C 2.476209 1.479003 0.000000 4 C 2.882662 2.526137 1.487874 0.000000 5 C 2.436364 2.811674 2.520868 1.477131 0.000000 6 C 1.448676 2.426363 2.871420 2.472315 1.356328 7 H 4.023811 2.698785 2.135340 3.490113 4.655542 8 H 1.087039 2.138254 3.472326 3.968535 3.395891 9 H 2.139343 1.090575 2.195336 3.494793 3.890834 10 C 3.663417 2.442767 1.342250 2.491490 3.779084 11 C 4.212605 3.783162 2.491335 1.342806 2.445312 12 H 3.438566 3.899304 3.493805 2.191372 1.090869 13 H 2.179780 3.388727 3.959845 3.469106 2.139420 14 H 4.867920 4.661743 3.490654 2.136892 2.706376 15 H 4.911684 4.229107 2.778783 2.139810 3.455274 16 H 4.588256 3.454256 2.140113 2.780567 4.228412 17 S 3.214168 3.169143 3.123911 2.815055 2.551103 18 O 4.448012 4.225027 3.715684 3.110973 3.157831 19 O 2.642063 2.290333 2.678955 3.082416 3.094143 6 7 8 9 10 6 C 0.000000 7 H 4.854180 0.000000 8 H 2.182313 4.730118 0.000000 9 H 3.426431 2.458883 2.501465 0.000000 10 C 4.202606 1.080573 4.550700 2.655106 0.000000 11 C 3.661995 4.040947 5.295542 4.665615 2.960478 12 H 2.140010 5.611418 4.307403 4.973553 4.663275 13 H 1.089913 5.912041 2.465924 4.298407 5.287577 14 H 4.028771 5.121294 5.923805 5.613962 4.040866 15 H 4.583715 3.751765 5.988752 4.945395 2.724868 16 H 4.905714 1.802144 5.536084 3.734444 1.080450 17 S 2.912204 4.775043 3.951355 3.834925 4.129271 18 O 3.960693 5.237338 5.289267 4.895803 4.471831 19 O 3.030469 3.924493 3.243372 2.643899 3.560570 11 12 13 14 15 11 C 0.000000 12 H 2.649029 0.000000 13 H 4.548819 2.498992 0.000000 14 H 1.080419 2.453349 4.734157 0.000000 15 H 1.080406 3.729094 5.531533 1.801536 0.000000 16 H 2.726591 4.943324 5.984410 3.752782 2.115319 17 S 3.671446 2.984370 3.547747 4.073859 4.380323 18 O 3.446788 3.251788 4.599523 3.653269 4.030741 19 O 4.168126 3.880460 3.792180 4.847953 4.705222 16 17 18 19 16 H 0.000000 17 S 4.657977 0.000000 18 O 4.689268 1.417039 0.000000 19 O 4.329832 1.425103 2.599659 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): 1.2679658 1.0462619 0.9028798 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 346.0674593166 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474742586619E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531983 -0.000516325 0.000484184 2 6 0.005298666 -0.001638934 0.003438736 3 6 0.002122520 -0.000853456 0.001572664 4 6 0.001781915 -0.000769266 0.001411547 5 6 0.003844387 -0.000782736 0.003525988 6 6 -0.000000634 -0.000338568 0.000557961 7 1 0.000003255 0.000091591 -0.000025719 8 1 -0.000104173 -0.000006899 -0.000025011 9 1 0.000764059 -0.000192054 0.000500389 10 6 -0.000586120 0.000746498 -0.000462831 11 6 -0.000252558 0.000107349 -0.000865464 12 1 0.000461223 -0.000063676 0.000387647 13 1 -0.000131985 -0.000026496 -0.000082913 14 1 -0.000019865 0.000033242 -0.000090424 15 1 -0.000188104 0.000044405 -0.000214022 16 1 -0.000314604 0.000116085 -0.000213341 17 16 -0.004956876 0.002218236 -0.005867860 18 8 -0.001757430 0.001248412 0.000622913 19 8 -0.006495660 0.000582593 -0.004654444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495660 RMS 0.001972248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465032 -2.068010 0.591223 2 6 0 1.142517 -1.455872 -0.408576 3 6 0 1.508902 -0.025230 -0.340244 4 6 0 0.856422 0.784646 0.723772 5 6 0 -0.101654 0.078073 1.597639 6 6 0 -0.174404 -1.274749 1.623304 7 1 0 2.923315 -0.123191 -1.937106 8 1 0 0.298869 -3.142426 0.597496 9 1 0 1.489943 -2.006102 -1.283804 10 6 0 2.440523 0.467415 -1.171809 11 6 0 1.157189 2.072791 0.955574 12 1 0 -0.647951 0.693478 2.313792 13 1 0 -0.773220 -1.801469 2.366099 14 1 0 0.695942 2.659507 1.736818 15 1 0 1.876894 2.633363 0.376640 16 1 0 2.782289 1.492145 -1.150886 17 16 0 -1.621767 0.144464 -0.484530 18 8 0 -1.868652 1.533788 -0.606244 19 8 0 -0.907032 -0.782053 -1.294475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353993 0.000000 3 C 2.475933 1.478392 0.000000 4 C 2.882430 2.526654 1.487870 0.000000 5 C 2.437146 2.815288 2.521895 1.476753 0.000000 6 C 1.450287 2.428091 2.872340 2.472421 1.355020 7 H 4.027148 2.698829 2.135445 3.489481 4.656755 8 H 1.087207 2.137379 3.472816 3.968464 3.395927 9 H 2.137756 1.090633 2.194201 3.495709 3.896111 10 C 3.665955 2.442616 1.342429 2.490629 3.779430 11 C 4.214032 3.783197 2.490891 1.342949 2.444552 12 H 3.439737 3.903430 3.494633 2.190802 1.090889 13 H 2.180481 3.389441 3.960732 3.470009 2.138740 14 H 4.869818 4.662456 3.490402 2.137083 2.705427 15 H 4.913482 4.228204 2.778030 2.140004 3.454707 16 H 4.591222 3.454081 2.140346 2.779183 4.227424 17 S 3.225991 3.195013 3.138583 2.830415 2.578872 18 O 4.455666 4.247856 3.729500 3.123490 3.177812 19 O 2.663100 2.332273 2.705564 3.104454 3.122943 6 7 8 9 10 6 C 0.000000 7 H 4.857825 0.000000 8 H 2.182771 4.735790 0.000000 9 H 3.428732 2.454936 2.499836 0.000000 10 C 4.205429 1.080548 4.555006 2.652250 0.000000 11 C 3.664018 4.038456 5.297492 4.665072 2.958028 12 H 2.138911 5.611686 4.307703 4.980062 4.662530 13 H 1.089843 5.915958 2.464852 4.299485 5.290819 14 H 4.030975 5.118820 5.926057 5.614491 4.038433 15 H 4.586429 3.747933 5.991550 4.942816 2.721525 16 H 4.908550 1.802037 5.541071 3.731695 1.080422 17 S 2.924378 4.779056 3.957685 3.866072 4.132656 18 O 3.966011 5.242110 5.292836 4.926466 4.475042 19 O 3.048430 3.939369 3.256549 2.691449 3.575239 11 12 13 14 15 11 C 0.000000 12 H 2.646846 0.000000 13 H 4.552576 2.498637 0.000000 14 H 1.080430 2.450350 4.738643 0.000000 15 H 1.080453 3.727003 5.536134 1.801504 0.000000 16 H 2.723099 4.940486 5.988215 3.748922 2.110794 17 S 3.676267 3.013360 3.554261 4.078187 4.379139 18 O 3.447538 3.274575 4.599862 3.651620 4.025450 19 O 4.180175 3.906905 3.802225 4.858251 4.712529 16 17 18 19 16 H 0.000000 17 S 4.653598 0.000000 18 O 4.682908 1.416329 0.000000 19 O 4.336321 1.423127 2.600287 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): 1.2642321 1.0387655 0.8979382 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 345.5876473246 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669139105014E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545622 -0.000476723 0.000508900 2 6 0.004773891 -0.001456332 0.003197365 3 6 0.002097209 -0.000792660 0.001548374 4 6 0.001789482 -0.000725214 0.001415468 5 6 0.003526794 -0.000768560 0.003166230 6 6 0.000056865 -0.000338532 0.000514677 7 1 -0.000012614 0.000087333 -0.000036911 8 1 -0.000077372 -0.000008951 -0.000016766 9 1 0.000696320 -0.000168922 0.000480161 10 6 -0.000579691 0.000667066 -0.000445976 11 6 -0.000245457 0.000096302 -0.000821392 12 1 0.000433704 -0.000067641 0.000356976 13 1 -0.000112374 -0.000021833 -0.000070044 14 1 -0.000029136 0.000035235 -0.000095334 15 1 -0.000177068 0.000037066 -0.000199407 16 1 -0.000293998 0.000099141 -0.000195271 17 16 -0.004675598 0.002121571 -0.005573624 18 8 -0.001694648 0.001185849 0.000622195 19 8 -0.006021930 0.000495805 -0.004355621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021930 RMS 0.001840690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74547 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467230 -2.069864 0.593134 2 6 0 1.160136 -1.461121 -0.396563 3 6 0 1.516649 -0.028273 -0.334171 4 6 0 0.863229 0.781748 0.729125 5 6 0 -0.088529 0.075170 1.609277 6 6 0 -0.174161 -1.275946 1.625349 7 1 0 2.922485 -0.119449 -1.939147 8 1 0 0.295589 -3.143580 0.597032 9 1 0 1.520968 -2.014398 -1.264488 10 6 0 2.438464 0.469827 -1.173638 11 6 0 1.156269 2.073279 0.952579 12 1 0 -0.629281 0.690703 2.329542 13 1 0 -0.778387 -1.802867 2.363509 14 1 0 0.694367 2.661289 1.732471 15 1 0 1.869699 2.635545 0.367475 16 1 0 2.770066 1.497989 -1.159619 17 16 0 -1.628322 0.147411 -0.492424 18 8 0 -1.873471 1.537167 -0.604460 19 8 0 -0.923914 -0.780632 -1.306631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352845 0.000000 3 C 2.475736 1.477852 0.000000 4 C 2.882187 2.527012 1.487847 0.000000 5 C 2.437742 2.818289 2.522754 1.476403 0.000000 6 C 1.451605 2.429562 2.873195 2.472550 1.353923 7 H 4.030490 2.699170 2.135564 3.488891 4.657832 8 H 1.087356 2.136667 3.473221 3.968358 3.395960 9 H 2.136399 1.090692 2.193217 3.496505 3.900680 10 C 3.668416 2.442647 1.342591 2.489812 3.779691 11 C 4.215402 3.783144 2.490405 1.343077 2.444016 12 H 3.440665 3.906918 3.495326 2.190253 1.090905 13 H 2.181072 3.390083 3.961547 3.470786 2.138175 14 H 4.871704 4.663046 3.490115 2.137263 2.704832 15 H 4.915152 4.227281 2.777207 2.140172 3.454309 16 H 4.593993 3.454049 2.140536 2.777837 4.226436 17 S 3.238222 3.220569 3.153847 2.846470 2.606402 18 O 4.463607 4.270331 3.743871 3.136660 3.197513 19 O 2.684494 2.373721 2.732776 3.127173 3.151632 6 7 8 9 10 6 C 0.000000 7 H 4.861310 0.000000 8 H 2.183154 4.741114 0.000000 9 H 3.430734 2.451581 2.498372 0.000000 10 C 4.208071 1.080521 4.558936 2.649797 0.000000 11 C 3.666057 4.036044 5.299321 4.664493 2.955652 12 H 2.137926 5.611870 4.307981 4.985799 4.661771 13 H 1.089777 5.919730 2.464017 4.300481 5.293834 14 H 4.033316 5.116424 5.928302 5.614899 4.036069 15 H 4.589050 3.744176 5.994065 4.940333 2.718246 16 H 4.911134 1.801944 5.545541 3.729357 1.080405 17 S 2.936919 4.782684 3.964716 3.897118 4.136031 18 O 3.971563 5.246614 5.296962 4.956962 4.478388 19 O 3.066590 3.953735 3.270267 2.738869 3.589835 11 12 13 14 15 11 C 0.000000 12 H 2.644944 0.000000 13 H 4.556109 2.498255 0.000000 14 H 1.080436 2.447805 4.742985 0.000000 15 H 1.080497 3.725187 5.540399 1.801467 0.000000 16 H 2.719683 4.937763 5.991627 3.745127 2.106350 17 S 3.681161 3.042489 3.561225 4.082233 4.377944 18 O 3.448349 3.297405 4.600422 3.649478 4.020251 19 O 4.192373 3.933622 3.812620 4.868449 4.719870 16 17 18 19 16 H 0.000000 17 S 4.649196 0.000000 18 O 4.676769 1.415653 0.000000 19 O 4.342719 1.421403 2.601326 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): 1.2605986 1.0312152 0.8929204 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 345.1084180632 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172899348939E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574149 -0.000435705 0.000524460 2 6 0.004296642 -0.001293120 0.002952976 3 6 0.002030710 -0.000727221 0.001492240 4 6 0.001751805 -0.000669030 0.001382583 5 6 0.003207536 -0.000737170 0.002826437 6 6 0.000118085 -0.000324217 0.000476063 7 1 -0.000024711 0.000079345 -0.000043367 8 1 -0.000053861 -0.000009951 -0.000009027 9 1 0.000627694 -0.000147035 0.000453264 10 6 -0.000558752 0.000572038 -0.000416200 11 6 -0.000232760 0.000077660 -0.000754327 12 1 0.000400557 -0.000068994 0.000323721 13 1 -0.000093945 -0.000017645 -0.000059472 14 1 -0.000035827 0.000034406 -0.000095623 15 1 -0.000163508 0.000029805 -0.000181197 16 1 -0.000270502 0.000081657 -0.000176687 17 16 -0.004385030 0.002007138 -0.005241345 18 8 -0.001613619 0.001109468 0.000605648 19 8 -0.005574664 0.000438571 -0.004060146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574664 RMS 0.001708320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05058 # 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 0.469725 -2.071709 0.595316 2 6 0 1.177343 -1.466142 -0.384580 3 6 0 1.524709 -0.031307 -0.327855 4 6 0 0.870376 0.778834 0.734739 5 6 0 -0.075618 0.072209 1.620511 6 6 0 -0.173622 -1.277216 1.627397 7 1 0 2.921106 -0.115839 -1.941574 8 1 0 0.293175 -3.144768 0.596905 9 1 0 1.551422 -2.022439 -1.245001 10 6 0 2.436357 0.472037 -1.175487 11 6 0 1.155341 2.073734 0.949647 12 1 0 -0.610732 0.687713 2.345016 13 1 0 -0.783057 -1.804156 2.361156 14 1 0 0.692395 2.663147 1.727863 15 1 0 1.862586 2.637575 0.358507 16 1 0 2.757986 1.503421 -1.168210 17 16 0 -1.634987 0.150427 -0.500438 18 8 0 -1.878426 1.540586 -0.602596 19 8 0 -0.940860 -0.779255 -1.318929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351898 0.000000 3 C 2.475576 1.477374 0.000000 4 C 2.881936 2.527255 1.487812 0.000000 5 C 2.438198 2.820784 2.523468 1.476081 0.000000 6 C 1.452690 2.430812 2.873957 2.472672 1.352996 7 H 4.033671 2.699678 2.135687 3.488350 4.658773 8 H 1.087487 2.136083 3.473543 3.968225 3.395986 9 H 2.135243 1.090746 2.192368 3.497188 3.904609 10 C 3.670698 2.442782 1.342735 2.489053 3.779879 11 C 4.216671 3.783036 2.489907 1.343189 2.443650 12 H 3.441402 3.909858 3.495903 2.189743 1.090917 13 H 2.181569 3.390647 3.962267 3.471442 2.137702 14 H 4.873511 4.663541 3.489814 2.137431 2.704502 15 H 4.916655 4.226373 2.776362 2.140316 3.454040 16 H 4.596489 3.454101 2.140691 2.776565 4.225476 17 S 3.250905 3.245908 3.169621 2.863110 2.633662 18 O 4.471854 4.292512 3.758678 3.150340 3.216901 19 O 2.706385 2.414872 2.760559 3.150519 3.180243 6 7 8 9 10 6 C 0.000000 7 H 4.864534 0.000000 8 H 2.183476 4.745978 0.000000 9 H 3.432464 2.448749 2.497083 0.000000 10 C 4.210467 1.080494 4.562442 2.647706 0.000000 11 C 3.668018 4.033771 5.300992 4.663903 2.953409 12 H 2.137051 5.611990 4.308230 4.990797 4.661031 13 H 1.089716 5.923236 2.463351 4.301373 5.296558 14 H 4.035659 5.114165 5.930457 5.615209 4.033833 15 H 4.591493 3.740605 5.996280 4.937995 2.715126 16 H 4.913419 1.801861 5.549467 3.727383 1.080394 17 S 2.949819 4.785996 3.972440 3.927967 4.139440 18 O 3.977339 5.250915 5.301622 4.987152 4.481891 19 O 3.085038 3.967693 3.284648 2.786116 3.604428 11 12 13 14 15 11 C 0.000000 12 H 2.643317 0.000000 13 H 4.559362 2.497872 0.000000 14 H 1.080439 2.445682 4.747085 0.000000 15 H 1.080536 3.723638 5.544277 1.801426 0.000000 16 H 2.716439 4.935220 5.994620 3.741506 2.102121 17 S 3.686161 3.071544 3.568599 4.086049 4.376837 18 O 3.449268 3.320070 4.601191 3.646958 4.015255 19 O 4.204764 3.960490 3.823396 4.878586 4.727349 16 17 18 19 16 H 0.000000 17 S 4.644860 0.000000 18 O 4.670933 1.415005 0.000000 19 O 4.349113 1.419877 2.602657 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): 1.2570861 1.0235989 0.8878305 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 344.6299861592 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270596863584E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613203 -0.000395715 0.000535997 2 6 0.003866234 -0.001147580 0.002712723 3 6 0.001934745 -0.000660449 0.001413136 4 6 0.001680248 -0.000606660 0.001321615 5 6 0.002896355 -0.000693647 0.002510044 6 6 0.000181229 -0.000302064 0.000443917 7 1 -0.000032578 0.000068950 -0.000045491 8 1 -0.000032766 -0.000010460 -0.000001372 9 1 0.000561592 -0.000127057 0.000422642 10 6 -0.000523992 0.000470501 -0.000376756 11 6 -0.000213506 0.000054162 -0.000671266 12 1 0.000364552 -0.000068184 0.000289909 13 1 -0.000076487 -0.000014077 -0.000050260 14 1 -0.000039715 0.000031346 -0.000091942 15 1 -0.000148453 0.000023095 -0.000160988 16 1 -0.000245762 0.000064647 -0.000158543 17 16 -0.004101366 0.001882199 -0.004889181 18 8 -0.001521212 0.001027098 0.000576471 19 8 -0.005162322 0.000403894 -0.003780654 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162322 RMS 0.001579253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35570 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472612 -2.073541 0.597782 2 6 0 1.194204 -1.470965 -0.372635 3 6 0 1.533003 -0.034314 -0.321363 4 6 0 0.877769 0.775936 0.740533 5 6 0 -0.062957 0.069220 1.631342 6 6 0 -0.172735 -1.278524 1.629477 7 1 0 2.919308 -0.112498 -1.944235 8 1 0 0.291675 -3.145989 0.597177 9 1 0 1.581222 -2.030208 -1.225453 10 6 0 2.434256 0.473987 -1.177311 11 6 0 1.154440 2.074127 0.946855 12 1 0 -0.592483 0.684560 2.360089 13 1 0 -0.787180 -1.805347 2.359044 14 1 0 0.690112 2.664984 1.723153 15 1 0 1.855643 2.639435 0.349884 16 1 0 2.746149 1.508376 -1.176630 17 16 0 -1.641778 0.153500 -0.508545 18 8 0 -1.883493 1.544028 -0.600683 19 8 0 -0.957950 -0.777865 -1.331415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351112 0.000000 3 C 2.475420 1.476949 0.000000 4 C 2.881675 2.527417 1.487770 0.000000 5 C 2.438546 2.822862 2.524057 1.475789 0.000000 6 C 1.453588 2.431874 2.874609 2.472768 1.352209 7 H 4.036566 2.700248 2.135806 3.487861 4.659579 8 H 1.087604 2.135604 3.473778 3.968066 3.396002 9 H 2.134263 1.090794 2.191641 3.497769 3.907965 10 C 3.672724 2.442963 1.342860 2.488363 3.780005 11 C 4.217807 3.782897 2.489420 1.343286 2.443405 12 H 3.441988 3.912330 3.496378 2.189282 1.090924 13 H 2.181982 3.391131 3.962876 3.471981 2.137300 14 H 4.875180 4.663958 3.489516 2.137583 2.704354 15 H 4.917964 4.225508 2.775537 2.140437 3.453862 16 H 4.598657 3.454188 2.140817 2.775397 4.224566 17 S 3.264095 3.271108 3.185835 2.880232 2.660619 18 O 4.480441 4.314442 3.773808 3.164394 3.235945 19 O 2.728935 2.455894 2.788892 3.174449 3.208815 6 7 8 9 10 6 C 0.000000 7 H 4.867418 0.000000 8 H 2.183745 4.750295 0.000000 9 H 3.433950 2.446371 2.495973 0.000000 10 C 4.212571 1.080468 4.565489 2.645935 0.000000 11 C 3.669827 4.031686 5.302476 4.663328 2.951349 12 H 2.136278 5.612057 4.308445 4.995105 4.660332 13 H 1.089658 5.926382 2.462808 4.302151 5.298945 14 H 4.037887 5.112089 5.932451 5.615440 4.031773 15 H 4.593699 3.737312 5.998190 4.935844 2.712247 16 H 4.915377 1.801786 5.552833 3.725723 1.080388 17 S 2.963093 4.789098 3.980890 3.958568 4.142947 18 O 3.983353 5.255103 5.306833 5.016946 4.485582 19 O 3.103885 3.981380 3.299855 2.833193 3.619108 11 12 13 14 15 11 C 0.000000 12 H 2.641944 0.000000 13 H 4.562289 2.497508 0.000000 14 H 1.080439 2.443934 4.750853 0.000000 15 H 1.080571 3.722335 5.547731 1.801383 0.000000 16 H 2.713449 4.932902 5.997180 3.738151 2.098224 17 S 3.691318 3.100340 3.576379 4.089711 4.375925 18 O 3.450350 3.342389 4.602195 3.644200 4.010564 19 O 4.217412 3.987413 3.834628 4.888732 4.735083 16 17 18 19 16 H 0.000000 17 S 4.640682 0.000000 18 O 4.665466 1.414385 0.000000 19 O 4.355595 1.418512 2.604186 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): 1.2537086 1.0159004 0.8826672 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 344.1521152642 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360317936895E-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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658550 -0.000358714 0.000546894 2 6 0.003478384 -0.001017362 0.002480599 3 6 0.001818989 -0.000594693 0.001318676 4 6 0.001584942 -0.000542704 0.001240657 5 6 0.002598785 -0.000642306 0.002217666 6 6 0.000244436 -0.000277124 0.000419207 7 1 -0.000036374 0.000057394 -0.000044113 8 1 -0.000013537 -0.000010889 0.000006410 9 1 0.000499675 -0.000109172 0.000390258 10 6 -0.000477086 0.000369809 -0.000330613 11 6 -0.000187271 0.000028396 -0.000578757 12 1 0.000327528 -0.000065626 0.000256761 13 1 -0.000059924 -0.000011234 -0.000041750 14 1 -0.000040908 0.000026800 -0.000085189 15 1 -0.000132562 0.000017156 -0.000140034 16 1 -0.000220809 0.000048798 -0.000141235 17 16 -0.003833235 0.001751934 -0.004531326 18 8 -0.001422697 0.000943725 0.000537920 19 8 -0.004786887 0.000385810 -0.003522030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786887 RMS 0.001455943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66081 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475979 -2.075364 0.600560 2 6 0 1.210767 -1.475610 -0.360747 3 6 0 1.541456 -0.037279 -0.314765 4 6 0 0.885324 0.773082 0.746428 5 6 0 -0.050585 0.066232 1.641758 6 6 0 -0.171443 -1.279851 1.631626 7 1 0 2.917243 -0.109535 -1.946981 8 1 0 0.291168 -3.147254 0.597932 9 1 0 1.610304 -2.037692 -1.205941 10 6 0 2.432224 0.475635 -1.179065 11 6 0 1.153607 2.074432 0.944277 12 1 0 -0.574701 0.681298 2.374641 13 1 0 -0.790684 -1.806458 2.357202 14 1 0 0.687623 2.666711 1.718495 15 1 0 1.848965 2.641112 0.341740 16 1 0 2.734651 1.512812 -1.184849 17 16 0 -1.648713 0.156616 -0.516723 18 8 0 -1.888653 1.547482 -0.598749 19 8 0 -0.975259 -0.776411 -1.344136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350455 0.000000 3 C 2.475248 1.476572 0.000000 4 C 2.881403 2.527521 1.487724 0.000000 5 C 2.438810 2.824590 2.524538 1.475526 0.000000 6 C 1.454336 2.432771 2.875143 2.472825 1.351536 7 H 4.039086 2.700807 2.135916 3.487428 4.660251 8 H 1.087709 2.135210 3.473928 3.967884 3.396006 9 H 2.133439 1.090834 2.191024 3.498255 3.910811 10 C 3.674447 2.443146 1.342968 2.487750 3.780079 11 C 4.218783 3.782744 2.488963 1.343367 2.443241 12 H 3.442451 3.914395 3.496766 2.188875 1.090926 13 H 2.182324 3.391536 3.963368 3.472409 2.136955 14 H 4.876663 4.664306 3.489232 2.137716 2.704316 15 H 4.919067 4.224711 2.774768 2.140540 3.453743 16 H 4.600466 3.454277 2.140921 2.774354 4.223723 17 S 3.277860 3.296227 3.202431 2.897745 2.687233 18 O 4.489413 4.336142 3.789163 3.178702 3.254606 19 O 2.752311 2.496927 2.817761 3.198930 3.237380 6 7 8 9 10 6 C 0.000000 7 H 4.869912 0.000000 8 H 2.183970 4.754007 0.000000 9 H 3.435220 2.444385 2.495036 0.000000 10 C 4.214356 1.080445 4.568059 2.644445 0.000000 11 C 3.671433 4.029825 5.303750 4.662786 2.949508 12 H 2.135601 5.612085 4.308622 4.998772 4.659691 13 H 1.089604 5.929103 2.462350 4.302814 5.300970 14 H 4.039912 5.110230 5.934224 5.615610 4.029926 15 H 4.595628 3.734370 5.999795 4.933911 2.709674 16 H 4.916999 1.801720 5.555639 3.724336 1.080385 17 S 2.976771 4.792121 3.990131 3.988885 4.146628 18 O 3.989636 5.259283 5.312645 5.046271 4.489499 19 O 3.123257 3.994961 3.316076 2.880115 3.633980 11 12 13 14 15 11 C 0.000000 12 H 2.640798 0.000000 13 H 4.564859 2.497175 0.000000 14 H 1.080439 2.442509 4.754217 0.000000 15 H 1.080601 3.721251 5.550740 1.801339 0.000000 16 H 2.710774 4.930841 5.999306 3.735132 2.094749 17 S 3.696693 3.128702 3.584595 4.093316 4.375320 18 O 3.451659 3.364193 4.603488 3.641358 4.006286 19 O 4.230391 4.014307 3.846423 4.898976 4.743193 16 17 18 19 16 H 0.000000 17 S 4.636760 0.000000 18 O 4.660435 1.413792 0.000000 19 O 4.362264 1.417283 2.605833 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): 1.2504751 1.0081025 0.8774257 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 343.6743113342 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442489659656E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706256 -0.000326065 0.000558951 2 6 0.003127974 -0.000900224 0.002258667 3 6 0.001691183 -0.000531658 0.001215286 4 6 0.001474460 -0.000480514 0.001146862 5 6 0.002317925 -0.000586583 0.001948882 6 6 0.000305918 -0.000253009 0.000402074 7 1 -0.000036641 0.000045715 -0.000040199 8 1 0.000004071 -0.000011485 0.000014364 9 1 0.000442605 -0.000093340 0.000357334 10 6 -0.000420449 0.000275419 -0.000280429 11 6 -0.000154278 0.000002576 -0.000482550 12 1 0.000290702 -0.000061692 0.000225022 13 1 -0.000044296 -0.000009169 -0.000033560 14 1 -0.000039728 0.000021495 -0.000076332 15 1 -0.000116265 0.000012049 -0.000119286 16 1 -0.000196280 0.000034567 -0.000124865 17 16 -0.003584438 0.001620197 -0.004178652 18 8 -0.001322134 0.000862398 0.000493055 19 8 -0.004446586 0.000379324 -0.003284623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446586 RMS 0.001339814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96592 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479909 -2.077185 0.603688 2 6 0 1.227052 -1.480089 -0.348937 3 6 0 1.550000 -0.040187 -0.308123 4 6 0 0.892963 0.770293 0.752352 5 6 0 -0.038545 0.063271 1.651740 6 6 0 -0.169692 -1.281188 1.633888 7 1 0 2.915070 -0.107024 -1.949670 8 1 0 0.291749 -3.148581 0.599261 9 1 0 1.638606 -2.044881 -1.186565 10 6 0 2.430329 0.476954 -1.180703 11 6 0 1.152895 2.074627 0.941975 12 1 0 -0.557541 0.677978 2.388553 13 1 0 -0.793491 -1.807512 2.355680 14 1 0 0.685044 2.668258 1.714028 15 1 0 1.842654 2.642594 0.334192 16 1 0 2.723587 1.516703 -1.192821 17 16 0 -1.655816 0.159762 -0.524950 18 8 0 -1.893887 1.550938 -0.596826 19 8 0 -0.992854 -0.774849 -1.357135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349904 0.000000 3 C 2.475046 1.476238 0.000000 4 C 2.881118 2.527582 1.487677 0.000000 5 C 2.439008 2.826023 2.524924 1.475291 0.000000 6 C 1.454959 2.433527 2.875558 2.472836 1.350959 7 H 4.041185 2.701306 2.136015 3.487051 4.660793 8 H 1.087802 2.134886 3.473997 3.967677 3.395998 9 H 2.132751 1.090865 2.190505 3.498655 3.913198 10 C 3.675842 2.443302 1.343060 2.487216 3.780107 11 C 4.219584 3.782587 2.488549 1.343432 2.443123 12 H 3.442814 3.916105 3.497078 2.188524 1.090924 13 H 2.182602 3.391867 3.963740 3.472732 2.136657 14 H 4.877925 4.664588 3.488970 2.137831 2.704332 15 H 4.919960 4.223996 2.774081 2.140626 3.453657 16 H 4.601909 3.454348 2.141005 2.773448 4.222957 17 S 3.292275 3.321298 3.219356 2.915566 2.713458 18 O 4.498824 4.357618 3.804653 3.193152 3.272842 19 O 2.776677 2.538072 2.847150 3.223927 3.265957 6 7 8 9 10 6 C 0.000000 7 H 4.871992 0.000000 8 H 2.184156 4.757092 0.000000 9 H 3.436296 2.442740 2.494264 0.000000 10 C 4.215815 1.080423 4.570153 2.643201 0.000000 11 C 3.672803 4.028209 5.304803 4.662290 2.947907 12 H 2.135012 5.612079 4.308760 5.001849 4.659117 13 H 1.089553 5.931367 2.461955 4.303364 5.302623 14 H 4.041673 5.108609 5.935739 5.615728 4.028312 15 H 4.597261 3.731822 6.001105 4.932216 2.707446 16 H 4.918287 1.801659 5.557901 3.723185 1.080382 17 S 2.990901 4.795206 4.000249 4.018881 4.150567 18 O 3.996232 5.263563 5.319126 5.075058 4.493684 19 O 3.143278 4.008610 3.333511 2.926886 3.649153 11 12 13 14 15 11 C 0.000000 12 H 2.639851 0.000000 13 H 4.567055 2.496880 0.000000 14 H 1.080439 2.441355 4.757131 0.000000 15 H 1.080626 3.720357 5.553298 1.801296 0.000000 16 H 2.708451 4.929047 6.001009 3.732494 2.091756 17 S 3.702356 3.156463 3.593300 4.096974 4.375142 18 O 3.453265 3.385316 4.605144 3.638589 4.002529 19 O 4.243779 4.041087 3.858904 4.909415 4.751800 16 17 18 19 16 H 0.000000 17 S 4.633197 0.000000 18 O 4.655905 1.413228 0.000000 19 O 4.369227 1.416174 2.607530 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): 1.2473899 1.0001900 0.8720986 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 343.1959897065 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517605062186E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752773 -0.000298472 0.000572623 2 6 0.002810245 -0.000794412 0.002047923 3 6 0.001557397 -0.000472551 0.001108218 4 6 0.001355783 -0.000422342 0.001046279 5 6 0.002055557 -0.000529134 0.001703086 6 6 0.000363983 -0.000231953 0.000391967 7 1 -0.000034115 0.000034691 -0.000034674 8 1 0.000020107 -0.000012358 0.000022373 9 1 0.000390522 -0.000079437 0.000324614 10 6 -0.000356950 0.000190967 -0.000228543 11 6 -0.000115404 -0.000021558 -0.000387376 12 1 0.000254914 -0.000056717 0.000195170 13 1 -0.000029708 -0.000007879 -0.000025521 14 1 -0.000036609 0.000016051 -0.000066282 15 1 -0.000099885 0.000007752 -0.000099452 16 1 -0.000172577 0.000022229 -0.000109430 17 16 -0.003355776 0.001489919 -0.003839243 18 8 -0.001222635 0.000784879 0.000444596 19 8 -0.004137622 0.000380323 -0.003066329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137622 RMS 0.001231610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617168 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27102 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484476 -2.079017 0.607206 2 6 0 1.243062 -1.484407 -0.337238 3 6 0 1.558571 -0.043025 -0.301496 4 6 0 0.900613 0.767586 0.758241 5 6 0 -0.026883 0.060359 1.661265 6 6 0 -0.167431 -1.282538 1.636310 7 1 0 2.912948 -0.105010 -1.952177 8 1 0 0.293517 -3.149996 0.601263 9 1 0 1.666059 -2.051762 -1.167428 10 6 0 2.428637 0.477931 -1.182180 11 6 0 1.152363 2.074695 0.940002 12 1 0 -0.541155 0.674653 2.401716 13 1 0 -0.795517 -1.808536 2.354541 14 1 0 0.682501 2.669571 1.709872 15 1 0 1.836818 2.643868 0.327337 16 1 0 2.713054 1.520040 -1.200493 17 16 0 -1.663110 0.162926 -0.533211 18 8 0 -1.899180 1.554390 -0.594939 19 8 0 -1.010787 -0.773142 -1.370445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.474810 1.475942 0.000000 4 C 2.880821 2.527611 1.487630 0.000000 5 C 2.439152 2.827203 2.525229 1.475083 0.000000 6 C 1.455478 2.434159 2.875859 2.472798 1.350463 7 H 4.042847 2.701718 2.136100 3.486729 4.661214 8 H 1.087886 2.134621 3.473990 3.967450 3.395975 9 H 2.132183 1.090887 2.190072 3.498976 3.915177 10 C 3.676907 2.443417 1.343136 2.486763 3.780096 11 C 4.220208 3.782430 2.488185 1.343484 2.443029 12 H 3.443092 3.917503 3.497323 2.188228 1.090917 13 H 2.182825 3.392129 3.964000 3.472958 2.136399 14 H 4.878953 4.664807 3.488736 2.137925 2.704362 15 H 4.920650 4.223370 2.773490 2.140699 3.453587 16 H 4.602993 3.454386 2.141074 2.772683 4.222272 17 S 3.307414 3.346333 3.236563 2.933622 2.739248 18 O 4.508727 4.378856 3.820195 3.207647 3.290604 19 O 2.802182 2.579390 2.877034 3.249400 3.294550 6 7 8 9 10 6 C 0.000000 7 H 4.873658 0.000000 8 H 2.184307 4.759560 0.000000 9 H 3.437199 2.441393 2.493644 0.000000 10 C 4.216954 1.080404 4.571790 2.642175 0.000000 11 C 3.673924 4.026844 5.305635 4.661845 2.946555 12 H 2.134505 5.612048 4.308857 5.004390 4.658613 13 H 1.089505 5.933172 2.461604 4.303810 5.303913 14 H 4.043138 5.107230 5.936976 5.615802 4.026940 15 H 4.598596 3.729687 6.002139 4.930762 2.705581 16 H 4.919257 1.801603 5.559651 3.722238 1.080379 17 S 3.005535 4.798495 4.011343 4.048511 4.154850 18 O 4.003197 5.268043 5.326356 5.103235 4.498179 19 O 3.164065 4.022500 3.352354 2.973481 3.664733 11 12 13 14 15 11 C 0.000000 12 H 2.639078 0.000000 13 H 4.568878 2.496628 0.000000 14 H 1.080439 2.440426 4.759578 0.000000 15 H 1.080646 3.719625 5.555416 1.801254 0.000000 16 H 2.706495 4.927521 6.002312 3.730254 2.089268 17 S 3.708384 3.183464 3.602568 4.100802 4.375513 18 O 3.455240 3.405599 4.607253 3.636050 3.999405 19 O 4.257648 4.067660 3.872196 4.920148 4.761017 16 17 18 19 16 H 0.000000 17 S 4.630101 0.000000 18 O 4.651944 1.412696 0.000000 19 O 4.376592 1.415171 2.609226 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): 1.2444538 0.9921518 0.8666785 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 342.7166154932 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586190662051E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794952 -0.000276022 0.000587336 2 6 0.002521253 -0.000698608 0.001848843 3 6 0.001422300 -0.000418148 0.001001601 4 6 0.001234442 -0.000369543 0.000943830 5 6 0.001812806 -0.000472013 0.001479795 6 6 0.000417091 -0.000215017 0.000387786 7 1 -0.000029584 0.000024838 -0.000028318 8 1 0.000034481 -0.000013492 0.000030222 9 1 0.000343334 -0.000067339 0.000292571 10 6 -0.000289619 0.000118472 -0.000176994 11 6 -0.000072104 -0.000042773 -0.000296888 12 1 0.000220800 -0.000051026 0.000167529 13 1 -0.000016291 -0.000007304 -0.000017616 14 1 -0.000032028 0.000010930 -0.000055806 15 1 -0.000083716 0.000004211 -0.000081039 16 1 -0.000149978 0.000011919 -0.000094919 17 16 -0.003146356 0.001363377 -0.003518800 18 8 -0.001126522 0.000712068 0.000394817 19 8 -0.003855259 0.000385468 -0.002863950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855259 RMS 0.001131606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57612 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489739 -2.080877 0.611154 2 6 0 1.258780 -1.488563 -0.325686 3 6 0 1.567110 -0.045782 -0.294939 4 6 0 0.908211 0.764974 0.764038 5 6 0 -0.015645 0.057517 1.670307 6 6 0 -0.164615 -1.283908 1.638939 7 1 0 2.911022 -0.103507 -1.954398 8 1 0 0.296559 -3.151528 0.604029 9 1 0 1.692586 -2.058319 -1.148640 10 6 0 2.427214 0.478569 -1.183453 11 6 0 1.152074 2.074624 0.938402 12 1 0 -0.525682 0.671375 2.414024 13 1 0 -0.796681 -1.809562 2.353855 14 1 0 0.680120 2.670619 1.706126 15 1 0 1.831570 2.644921 0.321254 16 1 0 2.703146 1.522829 -1.207798 17 16 0 -1.670614 0.166096 -0.541493 18 8 0 -1.904520 1.557831 -0.593114 19 8 0 -1.029092 -0.771263 -1.384084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349048 0.000000 3 C 2.474540 1.475680 0.000000 4 C 2.880514 2.527613 1.487583 0.000000 5 C 2.439251 2.828163 2.525465 1.474899 0.000000 6 C 1.455912 2.434684 2.876058 2.472716 1.350036 7 H 4.044090 2.702034 2.136174 3.486460 4.661523 8 H 1.087962 2.134406 3.473917 3.967204 3.395937 9 H 2.131719 1.090900 2.189715 3.499223 3.916794 10 C 3.677661 2.443483 1.343198 2.486387 3.780051 11 C 4.220660 3.782275 2.487872 1.343523 2.442943 12 H 3.443299 3.918628 3.497509 2.187981 1.090905 13 H 2.183001 3.392330 3.964156 3.473098 2.136173 14 H 4.879746 4.664965 3.488530 2.137999 2.704381 15 H 4.921151 4.222833 2.772998 2.140760 3.453521 16 H 4.603744 3.454388 2.141128 2.772052 4.221665 17 S 3.323343 3.371323 3.254003 2.951847 2.764557 18 O 4.519174 4.399830 3.835714 3.222102 3.307850 19 O 2.828941 2.620893 2.907374 3.275300 3.323139 6 7 8 9 10 6 C 0.000000 7 H 4.874932 0.000000 8 H 2.184427 4.761449 0.000000 9 H 3.437950 2.440312 2.493160 0.000000 10 C 4.217795 1.080388 4.573006 2.641342 0.000000 11 C 3.674800 4.025723 5.306258 4.661450 2.945445 12 H 2.134071 5.611995 4.308914 5.006447 4.658176 13 H 1.089461 5.934537 2.461288 4.304161 5.304864 14 H 4.044302 5.106088 5.937940 5.615837 4.025803 15 H 4.599646 3.727958 6.002920 4.929541 2.704075 16 H 4.919932 1.801552 5.560934 3.721471 1.080375 17 S 3.020733 4.802122 4.023508 4.077716 4.159560 18 O 4.010588 5.272816 5.334412 5.130723 4.503024 19 O 3.185716 4.036787 3.372773 3.019847 3.680812 11 12 13 14 15 11 C 0.000000 12 H 2.638452 0.000000 13 H 4.570344 2.496418 0.000000 14 H 1.080440 2.439684 4.761566 0.000000 15 H 1.080660 3.719033 5.557121 1.801212 0.000000 16 H 2.704899 4.926246 6.003248 3.728406 2.087280 17 S 3.714853 3.209557 3.612482 4.104921 4.376551 18 O 3.457656 3.424891 4.609910 3.633892 3.997025 19 O 4.272060 4.093928 3.886420 4.931263 4.770941 16 17 18 19 16 H 0.000000 17 S 4.627576 0.000000 18 O 4.648618 1.412197 0.000000 19 O 4.384465 1.414267 2.610878 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): 1.2416643 0.9839827 0.8611591 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 342.2358151468 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648783283418E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830086 -0.000258239 0.000601810 2 6 0.002257950 -0.000611944 0.001661743 3 6 0.001289446 -0.000368900 0.000898543 4 6 0.001114702 -0.000322747 0.000843347 5 6 0.001590477 -0.000416838 0.001278676 6 6 0.000463905 -0.000202320 0.000388078 7 1 -0.000023797 0.000016431 -0.000021751 8 1 0.000047046 -0.000014778 0.000037644 9 1 0.000300837 -0.000056871 0.000261563 10 6 -0.000221403 0.000058646 -0.000127557 11 6 -0.000026250 -0.000060333 -0.000213687 12 1 0.000188887 -0.000044939 0.000142327 13 1 -0.000004178 -0.000007338 -0.000009929 14 1 -0.000026465 0.000006427 -0.000045508 15 1 -0.000068067 0.000001355 -0.000064374 16 1 -0.000128698 0.000003647 -0.000081354 17 16 -0.002954447 0.001242279 -0.003221005 18 8 -0.001035460 0.000644344 0.000345515 19 8 -0.003594571 0.000392116 -0.002674084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594571 RMS 0.001039731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88121 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495734 -2.082781 0.615567 2 6 0 1.274175 -1.492557 -0.314326 3 6 0 1.575562 -0.048450 -0.288499 4 6 0 0.915701 0.762464 0.769695 5 6 0 -0.004870 0.054759 1.678846 6 6 0 -0.161208 -1.285311 1.641821 7 1 0 2.909422 -0.102502 -1.956250 8 1 0 0.300937 -3.153202 0.607635 9 1 0 1.718104 -2.064535 -1.130317 10 6 0 2.426118 0.478879 -1.184484 11 6 0 1.152087 2.074406 0.937205 12 1 0 -0.511240 0.668192 2.425393 13 1 0 -0.796915 -1.810621 2.353692 14 1 0 0.678024 2.671385 1.702864 15 1 0 1.827014 2.645743 0.316001 16 1 0 2.693954 1.525088 -1.214668 17 16 0 -1.678345 0.169260 -0.549789 18 8 0 -1.909897 1.561253 -0.591375 19 8 0 -1.047776 -0.769190 -1.398048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348716 0.000000 3 C 2.474240 1.475448 0.000000 4 C 2.880199 2.527592 1.487538 0.000000 5 C 2.439313 2.828936 2.525641 1.474738 0.000000 6 C 1.456272 2.435115 2.876166 2.472594 1.349667 7 H 4.044952 2.702258 2.136235 3.486240 4.661733 8 H 1.088031 2.134233 3.473790 3.966944 3.395884 9 H 2.131345 1.090905 2.189424 3.499403 3.918092 10 C 3.678134 2.443503 1.343247 2.486080 3.779979 11 C 4.220954 3.782123 2.487608 1.343551 2.442858 12 H 3.443446 3.919516 3.497646 2.187781 1.090891 13 H 2.183138 3.392477 3.964223 3.473164 2.135977 14 H 4.880322 4.665068 3.488352 2.138054 2.704376 15 H 4.921482 4.222377 2.772602 2.140811 3.453454 16 H 4.604199 3.454355 2.141171 2.771547 4.221130 17 S 3.340115 3.396241 3.271633 2.970186 2.789345 18 O 4.530205 4.420500 3.851143 3.236446 3.324539 19 O 2.857025 2.662549 2.938107 3.301563 3.351690 6 7 8 9 10 6 C 0.000000 7 H 4.875851 0.000000 8 H 2.184522 4.762823 0.000000 9 H 3.438569 2.439463 2.492797 0.000000 10 C 4.218368 1.080375 4.573850 2.640677 0.000000 11 C 3.675449 4.024828 5.306690 4.661100 2.944558 12 H 2.133702 5.611925 4.308936 5.008079 4.657803 13 H 1.089419 5.935504 2.460999 4.304429 5.305511 14 H 4.045180 5.105164 5.938648 5.615837 4.024884 15 H 4.600436 3.726604 6.003476 4.928531 2.702902 16 H 4.920348 1.801505 5.561809 3.720859 1.080370 17 S 3.036551 4.806204 4.036823 4.106425 4.164771 18 O 4.018459 5.277954 5.343361 5.157441 4.508252 19 O 3.208300 4.051603 3.394894 3.065892 3.697463 11 12 13 14 15 11 C 0.000000 12 H 2.637954 0.000000 13 H 4.571485 2.496250 0.000000 14 H 1.080441 2.439094 4.763129 0.000000 15 H 1.080670 3.718559 5.558450 1.801173 0.000000 16 H 2.703638 4.925199 6.003858 3.726924 2.085761 17 S 3.721838 3.234622 3.623127 4.109446 4.378368 18 O 3.460582 3.443065 4.613208 3.632253 3.995492 19 O 4.287056 4.119787 3.901674 4.942833 4.781647 16 17 18 19 16 H 0.000000 17 S 4.625725 0.000000 18 O 4.645992 1.411733 0.000000 19 O 4.392936 1.413453 2.612458 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): 1.2390168 0.9756840 0.8555365 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 341.7534501186 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705911993737E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856023 -0.000244252 0.000614333 2 6 0.002018002 -0.000533855 0.001486976 3 6 0.001161550 -0.000324894 0.000801228 4 6 0.000999780 -0.000282026 0.000747697 5 6 0.001389164 -0.000364922 0.001099474 6 6 0.000503318 -0.000193260 0.000391212 7 1 -0.000017403 0.000009560 -0.000015414 8 1 0.000057650 -0.000016047 0.000044347 9 1 0.000262799 -0.000047922 0.000231904 10 6 -0.000155004 0.000011190 -0.000081685 11 6 0.000020051 -0.000073951 -0.000139436 12 1 0.000159630 -0.000038783 0.000119709 13 1 0.000006531 -0.000007829 -0.000002591 14 1 -0.000020365 0.000002691 -0.000035803 15 1 -0.000053261 -0.000000891 -0.000049648 16 1 -0.000108924 -0.000002681 -0.000068805 17 16 -0.002778052 0.001127934 -0.002947794 18 8 -0.000950528 0.000581701 0.000297987 19 8 -0.003350960 0.000398235 -0.002493692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350960 RMS 0.000955659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18629 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502479 -2.084743 0.620465 2 6 0 1.289209 -1.496383 -0.303206 3 6 0 1.583878 -0.051022 -0.282217 4 6 0 0.923038 0.760060 0.775175 5 6 0 0.005411 0.052100 1.686871 6 6 0 -0.157187 -1.286762 1.644998 7 1 0 2.908253 -0.101965 -1.957674 8 1 0 0.306680 -3.155042 0.612134 9 1 0 1.742534 -2.070399 -1.112573 10 6 0 2.425398 0.478886 -1.185243 11 6 0 1.152458 2.074040 0.936428 12 1 0 -0.497916 0.665146 2.435766 13 1 0 -0.796164 -1.811747 2.354115 14 1 0 0.676321 2.671870 1.700137 15 1 0 1.823241 2.646324 0.311608 16 1 0 2.685555 1.526848 -1.221036 17 16 0 -1.686317 0.172407 -0.558094 18 8 0 -1.915304 1.564650 -0.589743 19 8 0 -1.066826 -0.766912 -1.412315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348436 0.000000 3 C 2.473920 1.475242 0.000000 4 C 2.879880 2.527553 1.487495 0.000000 5 C 2.439344 2.829549 2.525767 1.474597 0.000000 6 C 1.456571 2.435468 2.876199 2.472440 1.349350 7 H 4.045486 2.702400 2.136287 3.486062 4.661860 8 H 1.088093 2.134095 3.473620 3.966674 3.395818 9 H 2.131047 1.090904 2.189188 3.499523 3.919118 10 C 3.678368 2.443481 1.343285 2.485837 3.779884 11 C 4.221111 3.781972 2.487389 1.343569 2.442769 12 H 3.443544 3.920203 3.497741 2.187620 1.090874 13 H 2.183241 3.392579 3.964215 3.473168 2.135805 14 H 4.880705 4.665121 3.488198 2.138092 2.704346 15 H 4.921666 4.221991 2.772291 2.140853 3.453383 16 H 4.604404 3.454290 2.141202 2.771153 4.220661 17 S 3.357761 3.421050 3.289407 2.988591 2.813590 18 O 4.541844 4.440825 3.866424 3.250623 3.340647 19 O 2.886451 2.704284 2.969150 3.328111 3.380153 6 7 8 9 10 6 C 0.000000 7 H 4.876465 0.000000 8 H 2.184593 4.763757 0.000000 9 H 3.439073 2.438817 2.492537 0.000000 10 C 4.218711 1.080364 4.574381 2.640158 0.000000 11 C 3.675899 4.024132 5.306958 4.660790 2.943872 12 H 2.133391 5.611841 4.308926 5.009344 4.657485 13 H 1.089379 5.936125 2.460732 4.304627 5.305894 14 H 4.045806 5.104435 5.939132 5.615804 4.024161 15 H 4.600999 3.725585 6.003842 4.927705 2.702026 16 H 4.920543 1.801461 5.562343 3.720382 1.080365 17 S 3.053035 4.810839 4.051343 4.134566 4.170545 18 O 4.026858 5.283516 5.353242 5.183310 4.513889 19 O 3.231850 4.067042 3.418783 3.111499 3.714728 11 12 13 14 15 11 C 0.000000 12 H 2.637562 0.000000 13 H 4.572341 2.496120 0.000000 14 H 1.080444 2.438632 4.764317 0.000000 15 H 1.080675 3.718183 5.559452 1.801136 0.000000 16 H 2.702675 4.924349 6.004189 3.725768 2.084660 17 S 3.729403 3.258571 3.634583 4.114484 4.381055 18 O 3.464078 3.460028 4.617231 3.631254 3.994893 19 O 4.302653 4.145139 3.918027 4.954911 4.793181 16 17 18 19 16 H 0.000000 17 S 4.624637 0.000000 18 O 4.644121 1.411303 0.000000 19 O 4.402078 1.412721 2.613947 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): 1.2365044 0.9672638 0.8498105 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 341.2696433241 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758083398705E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871300 -0.000232946 0.000623143 2 6 0.001799638 -0.000463956 0.001324925 3 6 0.001040628 -0.000286040 0.000711103 4 6 0.000892030 -0.000247070 0.000658918 5 6 0.001209244 -0.000317294 0.000941851 6 6 0.000534560 -0.000186805 0.000395579 7 1 -0.000010956 0.000004169 -0.000009617 8 1 0.000066155 -0.000017110 0.000050060 9 1 0.000228954 -0.000040347 0.000203899 10 6 -0.000092718 -0.000024875 -0.000040522 11 6 0.000064674 -0.000083694 -0.000075016 12 1 0.000133386 -0.000032866 0.000099733 13 1 0.000015766 -0.000008609 0.000004231 14 1 -0.000014126 -0.000000252 -0.000026971 15 1 -0.000039627 -0.000002603 -0.000036923 16 1 -0.000090807 -0.000007246 -0.000057349 17 16 -0.002615252 0.001021188 -0.002699662 18 8 -0.000872331 0.000523997 0.000253080 19 8 -0.003120515 0.000402357 -0.002320462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120515 RMS 0.000878886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49137 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509962 -2.086774 0.625855 2 6 0 1.303843 -1.500040 -0.292371 3 6 0 1.592017 -0.053495 -0.276126 4 6 0 0.930189 0.757764 0.780454 5 6 0 0.015185 0.049547 1.694386 6 6 0 -0.152545 -1.288275 1.648501 7 1 0 2.907592 -0.101850 -1.958634 8 1 0 0.313774 -3.157059 0.617546 9 1 0 1.765806 -2.075899 -1.095511 10 6 0 2.425089 0.478618 -1.185708 11 6 0 1.153229 2.073530 0.936076 12 1 0 -0.485753 0.662267 2.445119 13 1 0 -0.794398 -1.812965 2.355176 14 1 0 0.675104 2.672084 1.697977 15 1 0 1.820317 2.646662 0.308082 16 1 0 2.678012 1.528148 -1.226845 17 16 0 -1.694537 0.175527 -0.566410 18 8 0 -1.920737 1.568012 -0.588235 19 8 0 -1.086201 -0.764424 -1.426844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348200 0.000000 3 C 2.473588 1.475060 0.000000 4 C 2.879563 2.527499 1.487453 0.000000 5 C 2.439350 2.830029 2.525853 1.474474 0.000000 6 C 1.456819 2.435753 2.876172 2.472264 1.349076 7 H 4.045755 2.702477 2.136330 3.485923 4.661919 8 H 1.088150 2.133986 3.473423 3.966402 3.395742 9 H 2.130813 1.090897 2.188998 3.499592 3.919913 10 C 3.678411 2.443427 1.343314 2.485647 3.779772 11 C 4.221155 3.781821 2.487208 1.343579 2.442679 12 H 3.443602 3.920724 3.497802 2.187492 1.090855 13 H 2.183318 3.392645 3.964147 3.473125 2.135655 14 H 4.880927 4.665128 3.488065 2.138116 2.704294 15 H 4.921729 4.221662 2.772051 2.140887 3.453308 16 H 4.604411 3.454201 2.141225 2.770853 4.220248 17 S 3.376287 3.445708 3.307288 3.007030 2.837291 18 O 4.554093 4.460761 3.881511 3.264596 3.356171 19 O 2.917177 2.745992 3.000404 3.354854 3.408471 6 7 8 9 10 6 C 0.000000 7 H 4.876829 0.000000 8 H 2.184645 4.764336 0.000000 9 H 3.439480 2.438345 2.492362 0.000000 10 C 4.218868 1.080354 4.574661 2.639763 0.000000 11 C 3.676183 4.023607 5.307090 4.660510 2.943355 12 H 2.133129 5.611747 4.308888 5.010303 4.657213 13 H 1.089342 5.936464 2.460486 4.304767 5.306064 14 H 4.046219 5.103873 5.939428 5.615741 4.023604 15 H 4.601373 3.724847 6.004050 4.927030 2.701402 16 H 4.920559 1.801420 5.562604 3.720016 1.080359 17 S 3.070225 4.816100 4.067086 4.162072 4.176927 18 O 4.035822 5.289536 5.364069 5.208264 4.519951 19 O 3.256360 4.083159 3.444439 3.156532 3.732621 11 12 13 14 15 11 C 0.000000 12 H 2.637258 0.000000 13 H 4.572957 2.496022 0.000000 14 H 1.080447 2.438272 4.765187 0.000000 15 H 1.080677 3.717890 5.560180 1.801102 0.000000 16 H 2.701968 4.923665 6.004294 3.724891 2.083918 17 S 3.737599 3.281369 3.646918 4.120127 4.384683 18 O 3.468189 3.475742 4.622046 3.630995 3.995291 19 O 4.318844 4.169902 3.935513 4.967523 4.805551 16 17 18 19 16 H 0.000000 17 S 4.624386 0.000000 18 O 4.643048 1.410907 0.000000 19 O 4.411936 1.412065 2.615334 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): 1.2341190 0.9587358 0.8439847 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 340.7847574101 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805770063994E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875161 -0.000223168 0.000626663 2 6 0.001601452 -0.000401932 0.001175972 3 6 0.000928182 -0.000252018 0.000628975 4 6 0.000793082 -0.000217308 0.000578310 5 6 0.001050754 -0.000274704 0.000805258 6 6 0.000557208 -0.000181750 0.000399705 7 1 -0.000004882 0.000000120 -0.000004553 8 1 0.000072500 -0.000017801 0.000054551 9 1 0.000199010 -0.000034010 0.000177834 10 6 -0.000036404 -0.000050985 -0.000004791 11 6 0.000105704 -0.000089922 -0.000020664 12 1 0.000110424 -0.000027453 0.000082408 13 1 0.000023505 -0.000009497 0.000010390 14 1 -0.000008091 -0.000002446 -0.000019164 15 1 -0.000027442 -0.000003866 -0.000026174 16 1 -0.000074477 -0.000010288 -0.000047061 17 16 -0.002464404 0.000922603 -0.002475910 18 8 -0.000801044 0.000470919 0.000211237 19 8 -0.002900239 0.000403505 -0.002152985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900239 RMS 0.000808802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79645 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518146 -2.088877 0.631725 2 6 0 1.318041 -1.503527 -0.281860 3 6 0 1.599949 -0.055868 -0.270249 4 6 0 0.937134 0.755571 0.785517 5 6 0 0.024460 0.047103 1.701409 6 6 0 -0.147287 -1.289858 1.652353 7 1 0 2.907485 -0.102102 -1.959119 8 1 0 0.322159 -3.159255 0.623855 9 1 0 1.787873 -2.081033 -1.079218 10 6 0 2.425212 0.478111 -1.185869 11 6 0 1.154429 2.072882 0.936144 12 1 0 -0.474743 0.659576 2.453470 13 1 0 -0.791607 -1.814298 2.356911 14 1 0 0.674441 2.672048 1.696396 15 1 0 1.818274 2.646761 0.305403 16 1 0 2.671361 1.529033 -1.232056 17 16 0 -1.703013 0.178611 -0.574741 18 8 0 -1.926196 1.571332 -0.586869 19 8 0 -1.105839 -0.761730 -1.441577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347999 0.000000 3 C 2.473253 1.474898 0.000000 4 C 2.879251 2.527431 1.487414 0.000000 5 C 2.439337 2.830399 2.525906 1.474366 0.000000 6 C 1.457023 2.435984 2.876102 2.472074 1.348840 7 H 4.045823 2.702503 2.136368 3.485816 4.661926 8 H 1.088201 2.133901 3.473209 3.966130 3.395656 9 H 2.130632 1.090888 2.188845 3.499617 3.920520 10 C 3.678311 2.443348 1.343336 2.485503 3.779650 11 C 4.221110 3.781667 2.487056 1.343583 2.442589 12 H 3.443629 3.921112 3.497836 2.187391 1.090836 13 H 2.183373 3.392684 3.964037 3.473045 2.135524 14 H 4.881021 4.665099 3.487948 2.138128 2.704225 15 H 4.921696 4.221375 2.771867 2.140916 3.453233 16 H 4.604269 3.454095 2.141240 2.770631 4.219884 17 S 3.395675 3.470178 3.325245 3.025485 2.860475 18 O 4.566936 4.480275 3.896373 3.278348 3.371134 19 O 2.949107 2.787544 3.031755 3.381699 3.436590 6 7 8 9 10 6 C 0.000000 7 H 4.876999 0.000000 8 H 2.184681 4.764646 0.000000 9 H 3.439809 2.438017 2.492256 0.000000 10 C 4.218883 1.080346 4.574753 2.639468 0.000000 11 C 3.676335 4.023221 5.307114 4.660252 2.942979 12 H 2.132911 5.611645 4.308830 5.011013 4.656980 13 H 1.089306 5.936582 2.460258 4.304863 5.306068 14 H 4.046465 5.103448 5.939574 5.615652 4.023184 15 H 4.601595 3.724337 6.004132 4.926474 2.700984 16 H 4.920442 1.801382 5.562662 3.719744 1.080352 17 S 3.088144 4.822032 4.084031 4.188888 4.183948 18 O 4.045373 5.296028 5.375817 5.232255 4.526443 19 O 3.281790 4.099967 3.471789 3.200850 3.751122 11 12 13 14 15 11 C 0.000000 12 H 2.637028 0.000000 13 H 4.573380 2.495952 0.000000 14 H 1.080449 2.437997 4.765802 0.000000 15 H 1.080676 3.717664 5.560684 1.801070 0.000000 16 H 2.701471 4.923112 6.004223 3.724246 2.083472 17 S 3.746466 3.303034 3.660182 4.126449 4.389292 18 O 3.472948 3.490226 4.627701 3.631554 3.996717 19 O 4.335596 4.194018 3.954131 4.980673 4.818733 16 17 18 19 16 H 0.000000 17 S 4.625025 0.000000 18 O 4.642800 1.410542 0.000000 19 O 4.422526 1.411475 2.616617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318516 0.9501176 0.8380658 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 340.2993302058 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849402566610E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867593 -0.000213869 0.000623769 2 6 0.001422205 -0.000347457 0.001040346 3 6 0.000825223 -0.000222421 0.000555189 4 6 0.000703952 -0.000192052 0.000506638 5 6 0.000913353 -0.000237558 0.000688841 6 6 0.000571247 -0.000176986 0.000402393 7 1 0.000000519 -0.000002784 -0.000000308 8 1 0.000076702 -0.000018013 0.000057675 9 1 0.000172655 -0.000028745 0.000153955 10 6 0.000012624 -0.000068755 0.000025123 11 6 0.000141591 -0.000093134 0.000023840 12 1 0.000090858 -0.000022731 0.000067659 13 1 0.000029761 -0.000010340 0.000015747 14 1 -0.000002522 -0.000003999 -0.000012442 15 1 -0.000016923 -0.000004759 -0.000017309 16 1 -0.000060004 -0.000012088 -0.000037980 17 16 -0.002324159 0.000832385 -0.002274989 18 8 -0.000736523 0.000422159 0.000172601 19 8 -0.002688151 0.000401147 -0.001990747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688151 RMS 0.000744757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10152 # 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 0.526971 -2.091053 0.638044 2 6 0 1.331775 -1.506846 -0.271703 3 6 0 1.607655 -0.058143 -0.264597 4 6 0 0.943869 0.753475 0.790367 5 6 0 0.033267 0.044766 1.707980 6 6 0 -0.141434 -1.291518 1.656566 7 1 0 2.907947 -0.102664 -1.959137 8 1 0 0.331731 -3.161621 0.631011 9 1 0 1.808711 -2.085808 -1.063753 10 6 0 2.425770 0.477399 -1.185726 11 6 0 1.156071 2.072108 0.936616 12 1 0 -0.464825 0.657076 2.460881 13 1 0 -0.787809 -1.815757 2.359337 14 1 0 0.674377 2.671785 1.695388 15 1 0 1.817110 2.646635 0.303527 16 1 0 2.665618 1.529552 -1.236648 17 16 0 -1.711750 0.181654 -0.583096 18 8 0 -1.931685 1.574602 -0.585661 19 8 0 -1.125665 -0.758838 -1.456450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.472925 1.474755 0.000000 4 C 2.878948 2.527353 1.487376 0.000000 5 C 2.439309 2.830683 2.525936 1.474272 0.000000 6 C 1.457191 2.436171 2.876003 2.471878 1.348636 7 H 4.045749 2.702496 2.136400 3.485736 4.661896 8 H 1.088248 2.133836 3.472991 3.965864 3.395564 9 H 2.130493 1.090876 2.188721 3.499606 3.920976 10 C 3.678113 2.443255 1.343352 2.485396 3.779521 11 C 4.220998 3.781511 2.486928 1.343582 2.442501 12 H 3.443632 3.921396 3.497849 2.187311 1.090816 13 H 2.183411 3.392702 3.963897 3.472941 2.135410 14 H 4.881017 4.665038 3.487845 2.138131 2.704148 15 H 4.921589 4.221119 2.771725 2.140939 3.453159 16 H 4.604027 3.453980 2.141249 2.770471 4.219562 17 S 3.415882 3.494429 3.343261 3.043959 2.883201 18 O 4.580334 4.499340 3.910993 3.291886 3.385590 19 O 2.982097 2.828807 3.063091 3.408555 3.464465 6 7 8 9 10 6 C 0.000000 7 H 4.877029 0.000000 8 H 2.184704 4.764763 0.000000 9 H 3.440073 2.437805 2.492202 0.000000 10 C 4.218794 1.080339 4.574712 2.639255 0.000000 11 C 3.676388 4.022945 5.307057 4.660009 2.942714 12 H 2.132727 5.611538 4.308755 5.011530 4.656777 13 H 1.089272 5.936541 2.460047 4.304927 5.305952 14 H 4.046583 5.103132 5.939607 5.615538 4.022875 15 H 4.601702 3.724006 6.004117 4.926007 2.700727 16 H 4.920231 1.801345 5.562579 3.719545 1.080346 17 S 3.106802 4.828656 4.102115 4.214980 4.191622 18 O 4.055518 5.302989 5.388427 5.255258 4.533359 19 O 3.308070 4.117437 3.500694 3.244322 3.770181 11 12 13 14 15 11 C 0.000000 12 H 2.636855 0.000000 13 H 4.573653 2.495903 0.000000 14 H 1.080452 2.437789 4.766220 0.000000 15 H 1.080673 3.717492 5.561015 1.801041 0.000000 16 H 2.701143 4.922663 6.004029 3.723785 2.083262 17 S 3.756027 3.323649 3.674402 4.133503 4.394893 18 O 3.478373 3.503562 4.634220 3.632981 3.999172 19 O 4.352854 4.217464 3.973846 4.994338 4.832669 16 17 18 19 16 H 0.000000 17 S 4.626587 0.000000 18 O 4.643383 1.410206 0.000000 19 O 4.433833 1.410945 2.617801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296925 0.9414286 0.8320630 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 339.8139846847 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889365748645E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000849241 -0.000204269 0.000613927 2 6 0.001260750 -0.000300096 0.000918037 3 6 0.000732296 -0.000196753 0.000489727 4 6 0.000625105 -0.000170602 0.000444122 5 6 0.000796233 -0.000205922 0.000591390 6 6 0.000577019 -0.000171653 0.000402768 7 1 0.000005047 -0.000004747 0.000003091 8 1 0.000078856 -0.000017711 0.000059373 9 1 0.000149562 -0.000024397 0.000132425 10 6 0.000053629 -0.000079832 0.000049237 11 6 0.000171278 -0.000093900 0.000059088 12 1 0.000074664 -0.000018800 0.000055386 13 1 0.000034609 -0.000011012 0.000020221 14 1 0.000002397 -0.000005021 -0.000006802 15 1 -0.000008181 -0.000005357 -0.000010186 16 1 -0.000047420 -0.000012928 -0.000030109 17 16 -0.002193422 0.000750422 -0.002094773 18 8 -0.000678401 0.000377435 0.000137099 19 8 -0.002483260 0.000395143 -0.001834021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483260 RMS 0.000686119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40661 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536358 -2.093292 0.644770 2 6 0 1.345027 -1.510002 -0.261919 3 6 0 1.615131 -0.060326 -0.259170 4 6 0 0.950405 0.751467 0.795017 5 6 0 0.041658 0.042526 1.714156 6 6 0 -0.135016 -1.293257 1.661142 7 1 0 2.908964 -0.103480 -1.958718 8 1 0 0.342350 -3.164135 0.638929 9 1 0 1.828322 -2.090236 -1.049152 10 6 0 2.426753 0.476517 -1.185288 11 6 0 1.158152 2.071221 0.937468 12 1 0 -0.455887 0.654760 2.467452 13 1 0 -0.783041 -1.817347 2.362452 14 1 0 0.674930 2.671324 1.694934 15 1 0 1.816788 2.646301 0.302388 16 1 0 2.660770 1.529754 -1.240619 17 16 0 -1.720751 0.184649 -0.591488 18 8 0 -1.937210 1.577814 -0.584626 19 8 0 -1.145594 -0.755763 -1.471395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347686 0.000000 3 C 2.472611 1.474626 0.000000 4 C 2.878657 2.527268 1.487340 0.000000 5 C 2.439269 2.830899 2.525947 1.474189 0.000000 6 C 1.457330 2.436323 2.875887 2.471681 1.348459 7 H 4.045586 2.702468 2.136430 3.485678 4.661842 8 H 1.088291 2.133786 3.472776 3.965606 3.395468 9 H 2.130388 1.090863 2.188619 3.499568 3.921316 10 C 3.677856 2.443154 1.343364 2.485319 3.779392 11 C 4.220837 3.781350 2.486818 1.343578 2.442418 12 H 3.443619 3.921601 3.497847 2.187247 1.090796 13 H 2.183436 3.392707 3.963742 3.472822 2.135309 14 H 4.880943 4.664953 3.487751 2.138126 2.704067 15 H 4.921429 4.220883 2.771614 2.140957 3.453088 16 H 4.603725 3.453860 2.141252 2.770360 4.219276 17 S 3.436843 3.518445 3.361333 3.062475 2.905560 18 O 4.594232 4.517945 3.925373 3.305236 3.399622 19 O 3.015974 2.869652 3.094305 3.435342 3.492072 6 7 8 9 10 6 C 0.000000 7 H 4.876964 0.000000 8 H 2.184715 4.764755 0.000000 9 H 3.440286 2.437683 2.492186 0.000000 10 C 4.218640 1.080333 4.574587 2.639105 0.000000 11 C 3.676371 4.022755 5.306939 4.659776 2.942536 12 H 2.132572 5.611429 4.308670 5.011898 4.656597 13 H 1.089240 5.936393 2.459853 4.304966 5.305757 14 H 4.046610 5.102903 5.939556 5.615405 4.022653 15 H 4.601724 3.723808 6.004031 4.925604 2.700592 16 H 4.919962 1.801311 5.562406 3.719403 1.080340 17 S 3.126196 4.835970 4.121245 4.240340 4.199950 18 O 4.066254 5.310394 5.401811 5.277272 4.540686 19 O 3.335109 4.135504 3.530962 3.286834 3.789728 11 12 13 14 15 11 C 0.000000 12 H 2.636729 0.000000 13 H 4.573814 2.495870 0.000000 14 H 1.080454 2.437635 4.766490 0.000000 15 H 1.080668 3.717363 5.561216 1.801013 0.000000 16 H 2.700946 4.922292 6.003753 3.723468 2.083231 17 S 3.766291 3.343352 3.689587 4.141324 4.401469 18 O 3.484464 3.515897 4.641605 3.635304 4.002619 19 O 4.370549 4.240258 3.994595 5.008480 4.847272 16 17 18 19 16 H 0.000000 17 S 4.629083 0.000000 18 O 4.644788 1.409897 0.000000 19 O 4.445813 1.410467 2.618892 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): 1.2276318 0.9326879 0.8259870 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 339.3293352472 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925999240832E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000821304 -0.000193898 0.000597210 2 6 0.001115906 -0.000259300 0.000808721 3 6 0.000649509 -0.000174512 0.000432276 4 6 0.000556496 -0.000152284 0.000390601 5 6 0.000698158 -0.000179525 0.000511393 6 6 0.000575218 -0.000165250 0.000400357 7 1 0.000008612 -0.000005970 0.000005676 8 1 0.000079134 -0.000016937 0.000059689 9 1 0.000129400 -0.000020816 0.000113304 10 6 0.000086395 -0.000085739 0.000067862 11 6 0.000194272 -0.000092758 0.000085910 12 1 0.000061670 -0.000015668 0.000045432 13 1 0.000038149 -0.000011442 0.000023778 14 1 0.000006557 -0.000005633 -0.000002191 15 1 -0.000001232 -0.000005716 -0.000004640 16 1 -0.000036676 -0.000013072 -0.000023399 17 16 -0.002071278 0.000676366 -0.001932949 18 8 -0.000626153 0.000336461 0.000104562 19 8 -0.002285440 0.000385693 -0.001683591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285440 RMS 0.000632318 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 = 0.004186357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71170 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546215 -2.095582 0.651845 2 6 0 1.357793 -1.513001 -0.252515 3 6 0 1.622379 -0.062424 -0.253958 4 6 0 0.956767 0.749537 0.799493 5 6 0 0.049708 0.040374 1.720009 6 6 0 -0.128074 -1.295069 1.666073 7 1 0 2.910497 -0.104496 -1.957904 8 1 0 0.353849 -3.166768 0.647502 9 1 0 1.846730 -2.094335 -1.035424 10 6 0 2.428140 0.475498 -1.184572 11 6 0 1.160655 2.070235 0.938669 12 1 0 -0.447773 0.652608 2.473318 13 1 0 -0.777359 -1.819064 2.366240 14 1 0 0.676096 2.670690 1.695004 15 1 0 1.817239 2.645784 0.301902 16 1 0 2.656785 1.529686 -1.243984 17 16 0 -1.730025 0.187593 -0.599930 18 8 0 -1.942780 1.580962 -0.583782 19 8 0 -1.165539 -0.752519 -1.486350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347564 0.000000 3 C 2.472316 1.474511 0.000000 4 C 2.878378 2.527177 1.487306 0.000000 5 C 2.439222 2.831062 2.525947 1.474116 0.000000 6 C 1.457444 2.436448 2.875765 2.471489 1.348305 7 H 4.045374 2.702430 2.136457 3.485638 4.661775 8 H 1.088330 2.133748 3.472572 3.965357 3.395370 9 H 2.130310 1.090850 2.188535 3.499509 3.921566 10 C 3.677570 2.443051 1.343373 2.485266 3.779267 11 C 4.220645 3.781186 2.486721 1.343571 2.442341 12 H 3.443592 3.921747 3.497833 2.187195 1.090776 13 H 2.183451 3.392702 3.963580 3.472695 2.135221 14 H 4.880819 4.664849 3.487666 2.138116 2.703987 15 H 4.921232 4.220660 2.771523 2.140972 3.453021 16 H 4.603395 3.453742 2.141252 2.770287 4.219023 17 S 3.458482 3.542222 3.379470 3.081074 2.927668 18 O 4.608563 4.536092 3.939526 3.318448 3.413338 19 O 3.050541 2.909963 3.125301 3.461999 3.519409 6 7 8 9 10 6 C 0.000000 7 H 4.876842 0.000000 8 H 2.184718 4.764672 0.000000 9 H 3.440460 2.437628 2.492197 0.000000 10 C 4.218449 1.080326 4.574415 2.639001 0.000000 11 C 3.676304 4.022628 5.306780 4.659548 2.942423 12 H 2.132440 5.611320 4.308577 5.012157 4.656436 13 H 1.089209 5.936181 2.459674 4.304990 5.305516 14 H 4.046575 5.102738 5.939446 5.615254 4.022496 15 H 4.601688 3.723705 6.003891 4.925246 2.700546 16 H 4.919666 1.801277 5.562186 3.719303 1.080334 17 S 3.146316 4.843950 4.141299 4.264976 4.208922 18 O 4.077568 5.318203 5.415857 5.298318 4.548400 19 O 3.362806 4.154078 3.562367 3.328298 3.809674 11 12 13 14 15 11 C 0.000000 12 H 2.636637 0.000000 13 H 4.573894 2.495848 0.000000 14 H 1.080456 2.437521 4.766653 0.000000 15 H 1.080662 3.717268 5.561322 1.800988 0.000000 16 H 2.700847 4.921980 6.003432 3.723261 2.083334 17 S 3.777255 3.362330 3.705727 4.149928 4.408977 18 O 3.491211 3.527428 4.649840 3.638528 4.006998 19 O 4.388603 4.262457 4.016298 5.023046 4.862435 16 17 18 19 16 H 0.000000 17 S 4.632507 0.000000 18 O 4.646988 1.409610 0.000000 19 O 4.458403 1.410034 2.619898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256594 0.9239131 0.8198487 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 338.8459129635 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959601574601E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785307 -0.000182586 0.000574254 2 6 0.000986460 -0.000224384 0.000711758 3 6 0.000576574 -0.000155222 0.000382358 4 6 0.000497688 -0.000136530 0.000345571 5 6 0.000617477 -0.000157836 0.000447037 6 6 0.000566841 -0.000157637 0.000395065 7 1 0.000011213 -0.000006641 0.000007518 8 1 0.000077772 -0.000015792 0.000058742 9 1 0.000111838 -0.000017870 0.000096549 10 6 0.000111190 -0.000087810 0.000081529 11 6 0.000210576 -0.000090172 0.000105302 12 1 0.000051585 -0.000013261 0.000037616 13 1 0.000040520 -0.000011597 0.000026443 14 1 0.000009923 -0.000005933 0.000001477 15 1 0.000004011 -0.000005886 -0.000000488 16 1 -0.000027671 -0.000012736 -0.000017770 17 16 -0.001956929 0.000609706 -0.001787239 18 8 -0.000579184 0.000298975 0.000074792 19 8 -0.002095188 0.000373211 -0.001540514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095188 RMS 0.000582876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01679 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556444 -2.097908 0.659208 2 6 0 1.370073 -1.515853 -0.243492 3 6 0 1.629417 -0.064443 -0.248943 4 6 0 0.962992 0.747674 0.803829 5 6 0 0.057507 0.038295 1.725623 6 6 0 -0.120650 -1.296948 1.671348 7 1 0 2.912488 -0.105667 -1.956745 8 1 0 0.366044 -3.169487 0.656605 9 1 0 1.863974 -2.098130 -1.022557 10 6 0 2.429897 0.474369 -1.183599 11 6 0 1.163551 2.069167 0.940186 12 1 0 -0.440296 0.650593 2.478638 13 1 0 -0.770829 -1.820899 2.370672 14 1 0 0.677854 2.669911 1.695560 15 1 0 1.818371 2.645114 0.301976 16 1 0 2.653615 1.529389 -1.246771 17 16 0 -1.739576 0.190484 -0.608439 18 8 0 -1.948405 1.584040 -0.583145 19 8 0 -1.185416 -0.749122 -1.501261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.472042 1.474409 0.000000 4 C 2.878113 2.527083 1.487274 0.000000 5 C 2.439169 2.831187 2.525939 1.474051 0.000000 6 C 1.457539 2.436552 2.875643 2.471305 1.348169 7 H 4.045143 2.702389 2.136483 3.485612 4.661703 8 H 1.088365 2.133718 3.472380 3.965119 3.395270 9 H 2.130251 1.090838 2.188465 3.499436 3.921751 10 C 3.677278 2.442952 1.343379 2.485231 3.779149 11 C 4.220431 3.781020 2.486634 1.343562 2.442271 12 H 3.443556 3.921852 3.497812 2.187151 1.090756 13 H 2.183460 3.392693 3.963420 3.472564 2.135142 14 H 4.880662 4.664730 3.487586 2.138102 2.703911 15 H 4.921009 4.220444 2.771446 2.140983 3.452958 16 H 4.603061 3.453629 2.141248 2.770243 4.218799 17 S 3.480714 3.565766 3.397695 3.099812 2.949663 18 O 4.623251 4.553790 3.953479 3.331582 3.426868 19 O 3.085600 2.949642 3.156006 3.488481 3.546501 6 7 8 9 10 6 C 0.000000 7 H 4.876693 0.000000 8 H 2.184714 4.764553 0.000000 9 H 3.440603 2.437621 2.492225 0.000000 10 C 4.218243 1.080319 4.574224 2.638930 0.000000 11 C 3.676207 4.022547 5.306592 4.659325 2.942358 12 H 2.132325 5.611214 4.308480 5.012336 4.656291 13 H 1.089179 5.935940 2.459511 4.305003 5.305256 14 H 4.046500 5.102622 5.939294 5.615091 4.022389 15 H 4.601612 3.723668 6.003715 4.924919 2.700561 16 H 4.919365 1.801246 5.561947 3.719234 1.080328 17 S 3.167144 4.852560 4.162135 4.288918 4.218519 18 O 4.089441 5.326366 5.430440 5.318430 4.556473 19 O 3.391061 4.173047 3.594660 3.368644 3.829925 11 12 13 14 15 11 C 0.000000 12 H 2.636572 0.000000 13 H 4.573918 2.495833 0.000000 14 H 1.080456 2.437440 4.766742 0.000000 15 H 1.080656 3.717197 5.561361 1.800964 0.000000 16 H 2.700820 4.921712 6.003095 3.723135 2.083528 17 S 3.788909 3.380810 3.722798 4.159319 4.417358 18 O 3.498594 3.538394 4.658898 3.642644 4.012222 19 O 4.406934 4.284158 4.038868 5.037979 4.878036 16 17 18 19 16 H 0.000000 17 S 4.636838 0.000000 18 O 4.649944 1.409344 0.000000 19 O 4.471526 1.409639 2.620827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237649 0.9151190 0.8136584 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 338.3641258598 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990436596959E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743044 -0.000170419 0.000546096 2 6 0.000871079 -0.000194621 0.000626238 3 6 0.000512856 -0.000138436 0.000339321 4 6 0.000447894 -0.000122874 0.000308274 5 6 0.000552264 -0.000140150 0.000396360 6 6 0.000553051 -0.000148948 0.000387128 7 1 0.000012910 -0.000006905 0.000008705 8 1 0.000075037 -0.000014409 0.000056722 9 1 0.000096569 -0.000015437 0.000082030 10 6 0.000128688 -0.000087151 0.000090936 11 6 0.000220614 -0.000086514 0.000118344 12 1 0.000044040 -0.000011460 0.000031724 13 1 0.000041887 -0.000011490 0.000028296 14 1 0.000012517 -0.000006002 0.000004307 15 1 0.000007713 -0.000005898 0.000002463 16 1 -0.000020250 -0.000012103 -0.000013105 17 16 -0.001849634 0.000549796 -0.001655568 18 8 -0.000536895 0.000264767 0.000047631 19 8 -0.001913384 0.000358254 -0.001405902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913384 RMS 0.000537405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32189 # 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 0.566943 -2.100252 0.666791 2 6 0 1.381874 -1.518567 -0.234839 3 6 0 1.636262 -0.066393 -0.244101 4 6 0 0.969123 0.745866 0.808066 5 6 0 0.065153 0.036273 1.731091 6 6 0 -0.112785 -1.298884 1.676953 7 1 0 2.914865 -0.106952 -1.955298 8 1 0 0.378745 -3.172254 0.666105 9 1 0 1.880103 -2.101644 -1.010526 10 6 0 2.431987 0.473155 -1.182394 11 6 0 1.166806 2.068031 0.941983 12 1 0 -0.433249 0.648684 2.483589 13 1 0 -0.763520 -1.822837 2.375714 14 1 0 0.680170 2.669012 1.696563 15 1 0 1.820077 2.644320 0.302506 16 1 0 2.651203 1.528903 -1.249013 17 16 0 -1.749412 0.193317 -0.617030 18 8 0 -1.954096 1.587044 -0.582730 19 8 0 -1.205150 -0.745587 -1.516087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347370 0.000000 3 C 2.471791 1.474316 0.000000 4 C 2.877862 2.526988 1.487245 0.000000 5 C 2.439112 2.831283 2.525927 1.473994 0.000000 6 C 1.457618 2.436641 2.875526 2.471131 1.348049 7 H 4.044914 2.702350 2.136507 3.485598 4.661634 8 H 1.088397 2.133694 3.472204 3.964891 3.395170 9 H 2.130207 1.090826 2.188404 3.499353 3.921887 10 C 3.676995 2.442857 1.343385 2.485211 3.779042 11 C 4.220207 3.780853 2.486554 1.343553 2.442207 12 H 3.443514 3.921926 3.497786 2.187114 1.090736 13 H 2.183463 3.392681 3.963267 3.472434 2.135070 14 H 4.880484 4.664603 3.487511 2.138086 2.703841 15 H 4.920773 4.220235 2.771377 2.140991 3.452900 16 H 4.602739 3.453522 2.141242 2.770219 4.218603 17 S 3.503449 3.589090 3.416038 3.118756 2.971696 18 O 4.638221 4.571055 3.967266 3.344713 3.440352 19 O 3.120959 2.988610 3.186358 3.514766 3.573393 6 7 8 9 10 6 C 0.000000 7 H 4.876537 0.000000 8 H 2.184704 4.764424 0.000000 9 H 3.440723 2.437647 2.492263 0.000000 10 C 4.218039 1.080313 4.574031 2.638883 0.000000 11 C 3.676092 4.022498 5.306387 4.659106 2.942327 12 H 2.132224 5.611111 4.308381 5.012459 4.656159 13 H 1.089151 5.935692 2.459362 4.305009 5.304995 14 H 4.046401 5.102541 5.939115 5.614920 4.022318 15 H 4.601512 3.723672 6.003514 4.924615 2.700615 16 H 4.919073 1.801215 5.561710 3.719185 1.080323 17 S 3.188662 4.861748 4.183605 4.312199 4.228716 18 O 4.101850 5.334824 5.445425 5.337650 4.564873 19 O 3.419781 4.192289 3.627588 3.407825 3.850383 11 12 13 14 15 11 C 0.000000 12 H 2.636527 0.000000 13 H 4.573904 2.495822 0.000000 14 H 1.080456 2.437383 4.766780 0.000000 15 H 1.080648 3.717144 5.561353 1.800942 0.000000 16 H 2.700843 4.921478 6.002760 3.723068 2.083780 17 S 3.801237 3.399041 3.740771 4.169490 4.426535 18 O 3.506584 3.549057 4.668741 3.647628 4.018191 19 O 4.425464 4.305488 4.062218 5.053221 4.893950 16 17 18 19 16 H 0.000000 17 S 4.642047 0.000000 18 O 4.653611 1.409094 0.000000 19 O 4.485097 1.409278 2.621687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219380 0.9063182 0.8074263 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 337.8842500563 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101874068145E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696316 -0.000157638 0.000514047 2 6 0.000768417 -0.000169287 0.000551089 3 6 0.000457470 -0.000123740 0.000302435 4 6 0.000406093 -0.000110933 0.000277797 5 6 0.000500415 -0.000125705 0.000357310 6 6 0.000535127 -0.000139502 0.000377012 7 1 0.000013816 -0.000006895 0.000009346 8 1 0.000071229 -0.000012919 0.000053856 9 1 0.000083284 -0.000013423 0.000069534 10 6 0.000139823 -0.000084632 0.000096817 11 6 0.000225125 -0.000082074 0.000126145 12 1 0.000038628 -0.000010123 0.000027517 13 1 0.000042434 -0.000011163 0.000029448 14 1 0.000014418 -0.000005908 0.000006425 15 1 0.000010083 -0.000005785 0.000004409 16 1 -0.000014218 -0.000011291 -0.000009277 17 16 -0.001748664 0.000496027 -0.001536210 18 8 -0.000498721 0.000233544 0.000022970 19 8 -0.001741077 0.000341448 -0.001280671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748664 RMS 0.000495604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62700 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577614 -2.102595 0.674528 2 6 0 1.393203 -1.521150 -0.226548 3 6 0 1.642939 -0.068281 -0.239406 4 6 0 0.975205 0.744102 0.812250 5 6 0 0.072751 0.034293 1.736507 6 6 0 -0.104521 -1.300864 1.682874 7 1 0 2.917548 -0.108318 -1.953620 8 1 0 0.391762 -3.175035 0.675867 9 1 0 1.895163 -2.104901 -0.999301 10 6 0 2.434369 0.471876 -1.180980 11 6 0 1.170381 2.066845 0.944024 12 1 0 -0.426416 0.646846 2.488353 13 1 0 -0.755499 -1.824860 2.381333 14 1 0 0.683003 2.668018 1.697971 15 1 0 1.822239 2.643435 0.303392 16 1 0 2.649488 1.528258 -1.250746 17 16 0 -1.759537 0.196090 -0.625719 18 8 0 -1.959863 1.589968 -0.582554 19 8 0 -1.224671 -0.741930 -1.530796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.471563 1.474233 0.000000 4 C 2.877626 2.526894 1.487217 0.000000 5 C 2.439052 2.831357 2.525914 1.473942 0.000000 6 C 1.457684 2.436717 2.875419 2.470967 1.347941 7 H 4.044699 2.702314 2.136530 3.485592 4.661571 8 H 1.088425 2.133675 3.472044 3.964674 3.395071 9 H 2.130175 1.090815 2.188351 3.499266 3.921987 10 C 3.676731 2.442769 1.343389 2.485203 3.778949 11 C 4.219980 3.780688 2.486480 1.343543 2.442148 12 H 3.443467 3.921977 3.497757 2.187081 1.090716 13 H 2.183463 3.392668 3.963123 3.472308 2.135005 14 H 4.880296 4.664470 3.487440 2.138068 2.703775 15 H 4.920532 4.220033 2.771314 2.140997 3.452846 16 H 4.602438 3.453422 2.141235 2.770212 4.218434 17 S 3.526595 3.612205 3.434527 3.137976 2.993922 18 O 4.653392 4.587902 3.980919 3.357915 3.453938 19 O 3.156437 3.026799 3.216315 3.540850 3.600153 6 7 8 9 10 6 C 0.000000 7 H 4.876387 0.000000 8 H 2.184691 4.764299 0.000000 9 H 3.440824 2.437691 2.492306 0.000000 10 C 4.217846 1.080305 4.573848 2.638850 0.000000 11 C 3.675968 4.022471 5.306172 4.658894 2.942318 12 H 2.132132 5.611015 4.308282 5.012542 4.656040 13 H 1.089123 5.935453 2.459226 4.305011 5.304746 14 H 4.046287 5.102485 5.938921 5.614745 4.022273 15 H 4.601398 3.723701 6.003298 4.924330 2.700691 16 H 4.918802 1.801186 5.561486 3.719150 1.080318 17 S 3.210849 4.871459 4.205556 4.334854 4.239484 18 O 4.114774 5.343513 5.460678 5.356020 4.573567 19 O 3.448887 4.211677 3.660904 3.445801 3.870953 11 12 13 14 15 11 C 0.000000 12 H 2.636496 0.000000 13 H 4.573864 2.495812 0.000000 14 H 1.080454 2.437344 4.766783 0.000000 15 H 1.080641 3.717105 5.561315 1.800920 0.000000 16 H 2.700898 4.921273 6.002443 3.723042 2.084059 17 S 3.814215 3.417285 3.759613 4.180426 4.436425 18 O 3.515150 3.559692 4.679334 3.653454 4.024796 19 O 4.444123 4.326601 4.086271 5.068718 4.910051 16 17 18 19 16 H 0.000000 17 S 4.648100 0.000000 18 O 4.657939 1.408860 0.000000 19 O 4.499032 1.408946 2.622483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201679 0.8975210 0.8011615 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 337.4064541133 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472940953E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646873 -0.000144571 0.000479492 2 6 0.000677083 -0.000147666 0.000485126 3 6 0.000409389 -0.000110794 0.000270935 4 6 0.000371143 -0.000100402 0.000253126 5 6 0.000459762 -0.000113770 0.000327870 6 6 0.000514369 -0.000129686 0.000365352 7 1 0.000014071 -0.000006703 0.000009554 8 1 0.000066639 -0.000011444 0.000050377 9 1 0.000071708 -0.000011749 0.000058823 10 6 0.000145687 -0.000080925 0.000099930 11 6 0.000225034 -0.000077098 0.000129778 12 1 0.000034941 -0.000009114 0.000024733 13 1 0.000042344 -0.000010665 0.000030039 14 1 0.000015716 -0.000005696 0.000007950 15 1 0.000011358 -0.000005568 0.000005546 16 1 -0.000009372 -0.000010390 -0.000006157 17 16 -0.001653330 0.000447737 -0.001427735 18 8 -0.000464156 0.000205111 0.000000760 19 8 -0.001579260 0.000323392 -0.001165498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653330 RMS 0.000457233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93210 # 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 0.588362 -2.104919 0.682356 2 6 0 1.404063 -1.523611 -0.218606 3 6 0 1.649468 -0.070113 -0.234828 4 6 0 0.981286 0.742376 0.816425 5 6 0 0.080403 0.032342 1.741967 6 6 0 -0.095890 -1.302877 1.689099 7 1 0 2.920457 -0.109738 -1.951766 8 1 0 0.404915 -3.177794 0.685763 9 1 0 1.909190 -2.107922 -0.988854 10 6 0 2.437003 0.470549 -1.179379 11 6 0 1.174234 2.065625 0.946277 12 1 0 -0.419585 0.645049 2.493111 13 1 0 -0.746823 -1.826951 2.387499 14 1 0 0.686310 2.666950 1.699745 15 1 0 1.824739 2.642490 0.304533 16 1 0 2.648412 1.527483 -1.252003 17 16 0 -1.769955 0.198800 -0.634520 18 8 0 -1.965714 1.592805 -0.582633 19 8 0 -1.243921 -0.738165 -1.545372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 2.471358 1.474158 0.000000 4 C 2.877404 2.526802 1.487192 0.000000 5 C 2.438992 2.831416 2.525902 1.473895 0.000000 6 C 1.457739 2.436785 2.875322 2.470815 1.347844 7 H 4.044505 2.702283 2.136553 3.485594 4.661519 8 H 1.088451 2.133659 3.471899 3.964468 3.394975 9 H 2.130150 1.090804 2.188304 3.499176 3.922063 10 C 3.676489 2.442688 1.343393 2.485203 3.778869 11 C 4.219756 3.780528 2.486410 1.343532 2.442095 12 H 3.443416 3.922013 3.497727 2.187050 1.090695 13 H 2.183460 3.392656 3.962991 3.472186 2.134945 14 H 4.880104 4.664338 3.487372 2.138049 2.703713 15 H 4.920292 4.219839 2.771254 2.141000 3.452796 16 H 4.602162 3.453330 2.141225 2.770216 4.218290 17 S 3.550062 3.635116 3.453190 3.157537 3.016492 18 O 4.668690 4.604342 3.994472 3.371261 3.467766 19 O 3.191872 3.064155 3.245846 3.566739 3.626859 6 7 8 9 10 6 C 0.000000 7 H 4.876251 0.000000 8 H 2.184675 4.764187 0.000000 9 H 3.440912 2.437745 2.492350 0.000000 10 C 4.217672 1.080297 4.573680 2.638825 0.000000 11 C 3.675840 4.022456 5.305956 4.658690 2.942324 12 H 2.132048 5.610929 4.308183 5.012597 4.655935 13 H 1.089097 5.935233 2.459103 4.305010 5.304515 14 H 4.046168 5.102445 5.938719 5.614571 4.022246 15 H 4.601278 3.723740 6.003078 4.924063 2.700776 16 H 4.918557 1.801158 5.561281 3.719121 1.080313 17 S 3.233687 4.881629 4.227835 4.356906 4.250790 18 O 4.128194 5.352369 5.476069 5.373573 4.582519 19 O 3.478315 4.231090 3.694375 3.482536 3.891547 11 12 13 14 15 11 C 0.000000 12 H 2.636473 0.000000 13 H 4.573809 2.495801 0.000000 14 H 1.080451 2.437318 4.766763 0.000000 15 H 1.080633 3.717074 5.561258 1.800899 0.000000 16 H 2.700969 4.921095 6.002152 3.723042 2.084342 17 S 3.827820 3.435799 3.779295 4.192111 4.446939 18 O 3.524258 3.570568 4.690641 3.660091 4.031927 19 O 4.462849 4.347661 4.110966 5.084425 4.926221 16 17 18 19 16 H 0.000000 17 S 4.654960 0.000000 18 O 4.662884 1.408640 0.000000 19 O 4.513256 1.408640 2.623219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184439 0.8887368 0.7948733 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 336.9308411662 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106860280071E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 0.000596324 -0.000131547 0.000443770 2 6 0.000595712 -0.000129124 0.000427173 3 6 0.000367554 -0.000099318 0.000244037 4 6 0.000341874 -0.000091037 0.000233269 5 6 0.000428229 -0.000103715 0.000306133 6 6 0.000491965 -0.000119860 0.000352820 7 1 0.000013821 -0.000006403 0.000009438 8 1 0.000061549 -0.000010069 0.000046515 9 1 0.000061576 -0.000010349 0.000049644 10 6 0.000147398 -0.000076514 0.000100973 11 6 0.000221313 -0.000071773 0.000130225 12 1 0.000032587 -0.000008320 0.000023099 13 1 0.000041802 -0.000010057 0.000030208 14 1 0.000016522 -0.000005404 0.000009000 15 1 0.000011765 -0.000005278 0.000006059 16 1 -0.000005502 -0.000009455 -0.000003619 17 16 -0.001562961 0.000404311 -0.001329006 18 8 -0.000432768 0.000179262 -0.000019030 19 8 -0.001428759 0.000304650 -0.001060709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562961 RMS 0.000422089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231043 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23721 # 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 0.599097 -2.107208 0.690218 2 6 0 1.414450 -1.525954 -0.211008 3 6 0 1.655865 -0.071895 -0.230345 4 6 0 0.987405 0.740680 0.820632 5 6 0 0.088205 0.030409 1.747560 6 6 0 -0.086921 -1.304911 1.695622 7 1 0 2.923516 -0.111190 -1.949784 8 1 0 0.418036 -3.180503 0.695672 9 1 0 1.922206 -2.110724 -0.979163 10 6 0 2.439850 0.469188 -1.177609 11 6 0 1.178325 2.064386 0.948711 12 1 0 -0.412556 0.643264 2.498037 13 1 0 -0.737539 -1.829094 2.394194 14 1 0 0.690050 2.665831 1.701850 15 1 0 1.827466 2.641515 0.305836 16 1 0 2.647926 1.526598 -1.252811 17 16 0 -1.780660 0.201441 -0.643446 18 8 0 -1.971658 1.595551 -0.582977 19 8 0 -1.262848 -0.734306 -1.559806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347169 0.000000 3 C 2.471173 1.474091 0.000000 4 C 2.877196 2.526713 1.487168 0.000000 5 C 2.438932 2.831463 2.525892 1.473852 0.000000 6 C 1.457785 2.436845 2.875236 2.470674 1.347756 7 H 4.044332 2.702254 2.136575 3.485601 4.661479 8 H 1.088473 2.133645 3.471768 3.964274 3.394880 9 H 2.130132 1.090795 2.188262 3.499088 3.922120 10 C 3.676271 2.442613 1.343396 2.485211 3.778806 11 C 4.219540 3.780377 2.486346 1.343522 2.442044 12 H 3.443362 3.922038 3.497697 2.187022 1.090673 13 H 2.183455 3.392644 3.962870 3.472070 2.134888 14 H 4.879915 4.664209 3.487308 2.138029 2.703655 15 H 4.920062 4.219658 2.771197 2.141002 3.452748 16 H 4.601914 3.453244 2.141215 2.770228 4.218172 17 S 3.573761 3.657817 3.472042 3.177498 3.039543 18 O 4.684040 4.620377 4.007949 3.384816 3.481969 19 O 3.227121 3.100626 3.274926 3.592451 3.653601 6 7 8 9 10 6 C 0.000000 7 H 4.876134 0.000000 8 H 2.184657 4.764089 0.000000 9 H 3.440988 2.437799 2.492393 0.000000 10 C 4.217518 1.080289 4.573528 2.638804 0.000000 11 C 3.675716 4.022449 5.305745 4.658498 2.942336 12 H 2.131969 5.610854 4.308084 5.012632 4.655845 13 H 1.089071 5.935037 2.458991 4.305008 5.304308 14 H 4.046049 5.102415 5.938518 5.614402 4.022229 15 H 4.601159 3.723779 6.002862 4.923817 2.700857 16 H 4.918342 1.801130 5.561097 3.719095 1.080309 17 S 3.257160 4.892191 4.250300 4.378359 4.262596 18 O 4.142092 5.361329 5.491473 5.390326 4.591697 19 O 3.508020 4.250411 3.727792 3.517988 3.912089 11 12 13 14 15 11 C 0.000000 12 H 2.636456 0.000000 13 H 4.573745 2.495787 0.000000 14 H 1.080447 2.437300 4.766729 0.000000 15 H 1.080625 3.717048 5.561191 1.800878 0.000000 16 H 2.701045 4.920944 6.001891 3.723056 2.084604 17 S 3.842021 3.454827 3.799794 4.204526 4.457989 18 O 3.533874 3.581940 4.702637 3.667508 4.039476 19 O 4.481591 4.368842 4.136258 5.100307 4.942350 16 17 18 19 16 H 0.000000 17 S 4.662590 0.000000 18 O 4.668403 1.408432 0.000000 19 O 4.527702 1.408356 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167550 0.8799749 0.7885710 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 336.4574956417 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054869969E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546037 -0.000118850 0.000408063 2 6 0.000523010 -0.000113135 0.000376131 3 6 0.000330935 -0.000089060 0.000221006 4 6 0.000317188 -0.000082638 0.000217278 5 6 0.000403894 -0.000095034 0.000290385 6 6 0.000468956 -0.000110330 0.000340011 7 1 0.000013201 -0.000006040 0.000009093 8 1 0.000056211 -0.000008849 0.000042481 9 1 0.000052666 -0.000009165 0.000041760 10 6 0.000146008 -0.000071754 0.000100552 11 6 0.000214890 -0.000066277 0.000128364 12 1 0.000031230 -0.000007661 0.000022347 13 1 0.000040970 -0.000009385 0.000030080 14 1 0.000016953 -0.000005060 0.000009685 15 1 0.000011514 -0.000004944 0.000006114 16 1 -0.000002407 -0.000008518 -0.000001540 17 16 -0.001476926 0.000365200 -0.001239114 18 8 -0.000404197 0.000155798 -0.000036404 19 8 -0.001290133 0.000285703 -0.000966294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476926 RMS 0.000389985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54232 # 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 0.609739 -2.109447 0.698063 2 6 0 1.424352 -1.528183 -0.203751 3 6 0 1.662142 -0.073629 -0.225933 4 6 0 0.993599 0.739012 0.824911 5 6 0 0.096245 0.028486 1.753368 6 6 0 -0.077636 -1.306955 1.702442 7 1 0 2.926652 -0.112656 -1.947715 8 1 0 0.430973 -3.183135 0.705491 9 1 0 1.934211 -2.113320 -0.970217 10 6 0 2.442875 0.467805 -1.175685 11 6 0 1.182618 2.063143 0.951300 12 1 0 -0.405147 0.641468 2.503287 13 1 0 -0.727681 -1.831274 2.401407 14 1 0 0.694186 2.664678 1.704257 15 1 0 1.830311 2.640537 0.307218 16 1 0 2.647991 1.525622 -1.253188 17 16 0 -1.791643 0.204010 -0.652506 18 8 0 -1.977698 1.598198 -0.583596 19 8 0 -1.281412 -0.730367 -1.574099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471007 1.474030 0.000000 4 C 2.877004 2.526631 1.487147 0.000000 5 C 2.438873 2.831502 2.525885 1.473813 0.000000 6 C 1.457825 2.436900 2.875161 2.470543 1.347676 7 H 4.044181 2.702228 2.136596 3.485611 4.661453 8 H 1.088493 2.133632 3.471650 3.964094 3.394789 9 H 2.130118 1.090786 2.188224 3.499005 3.922164 10 C 3.676077 2.442542 1.343400 2.485224 3.778760 11 C 4.219339 3.780238 2.486285 1.343512 2.441997 12 H 3.443306 3.922054 3.497669 2.186996 1.090651 13 H 2.183450 3.392633 3.962763 3.471961 2.134833 14 H 4.879736 4.664088 3.487247 2.138010 2.703600 15 H 4.919848 4.219493 2.771142 2.141003 3.452702 16 H 4.601693 3.453164 2.141204 2.770246 4.218081 17 S 3.597603 3.680284 3.491085 3.197899 3.063194 18 O 4.699373 4.635998 4.021363 3.398632 3.496661 19 O 3.262060 3.136164 3.303539 3.618010 3.680467 6 7 8 9 10 6 C 0.000000 7 H 4.876038 0.000000 8 H 2.184638 4.764006 0.000000 9 H 3.441055 2.437847 2.492434 0.000000 10 C 4.217388 1.080281 4.573394 2.638781 0.000000 11 C 3.675597 4.022442 5.305546 4.658322 2.942348 12 H 2.131893 5.610794 4.307987 5.012653 4.655773 13 H 1.089046 5.934868 2.458890 4.305005 5.304128 14 H 4.045934 5.102391 5.938327 5.614245 4.022217 15 H 4.601044 3.723810 6.002659 4.923596 2.700925 16 H 4.918159 1.801104 5.560934 3.719067 1.080304 17 S 3.281252 4.903076 4.272812 4.399198 4.274862 18 O 4.156455 5.370335 5.506776 5.406281 4.601067 19 O 3.537973 4.269539 3.760966 3.552108 3.932514 11 12 13 14 15 11 C 0.000000 12 H 2.636441 0.000000 13 H 4.573678 2.495769 0.000000 14 H 1.080442 2.437285 4.766687 0.000000 15 H 1.080617 3.717024 5.561119 1.800856 0.000000 16 H 2.701113 4.920821 6.001665 3.723074 2.084826 17 S 3.856785 3.474589 3.821096 4.217649 4.469484 18 O 3.543963 3.594036 4.715301 3.675679 4.047339 19 O 4.500309 4.390313 4.162123 5.116340 4.958343 16 17 18 19 16 H 0.000000 17 S 4.670955 0.000000 18 O 4.674464 1.408235 0.000000 19 O 4.542321 1.408094 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150907 0.8712448 0.7822647 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 335.9865265677 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074436138E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497109 -0.000106696 0.000373318 2 6 0.000457852 -0.000099256 0.000331040 3 6 0.000298627 -0.000079834 0.000201184 4 6 0.000296071 -0.000075048 0.000204300 5 6 0.000385040 -0.000087348 0.000279081 6 6 0.000446202 -0.000101310 0.000327456 7 1 0.000012336 -0.000005649 0.000008613 8 1 0.000050820 -0.000007797 0.000038435 9 1 0.000044771 -0.000008152 0.000034966 10 6 0.000142445 -0.000066878 0.000099166 11 6 0.000206610 -0.000060763 0.000124927 12 1 0.000030597 -0.000007086 0.000022227 13 1 0.000039986 -0.000008690 0.000029759 14 1 0.000017099 -0.000004688 0.000010094 15 1 0.000010788 -0.000004600 0.000005870 16 1 0.000000073 -0.000007604 0.000000167 17 16 -0.001394626 0.000329903 -0.001157213 18 8 -0.000378141 0.000134519 -0.000051419 19 8 -0.001163660 0.000266978 -0.000881970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394626 RMS 0.000360731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048594 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84743 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620214 -2.111621 0.705846 2 6 0 1.433748 -1.530298 -0.196837 3 6 0 1.668301 -0.075314 -0.221578 4 6 0 0.999892 0.737369 0.829291 5 6 0 0.104596 0.026566 1.759464 6 6 0 -0.068048 -1.309000 1.709562 7 1 0 2.929805 -0.114122 -1.945594 8 1 0 0.443593 -3.185668 0.715127 9 1 0 1.945193 -2.115719 -0.962018 10 6 0 2.446047 0.466409 -1.173616 11 6 0 1.187076 2.061909 0.954020 12 1 0 -0.397202 0.639645 2.508999 13 1 0 -0.717267 -1.833476 2.409138 14 1 0 0.698686 2.663508 1.706944 15 1 0 1.833182 2.639580 0.308606 16 1 0 2.648574 1.524571 -1.253148 17 16 0 -1.802882 0.206499 -0.661705 18 8 0 -1.983837 1.600736 -0.584497 19 8 0 -1.299584 -0.726362 -1.588261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470859 1.473976 0.000000 4 C 2.876828 2.526556 1.487128 0.000000 5 C 2.438815 2.831534 2.525882 1.473777 0.000000 6 C 1.457859 2.436949 2.875097 2.470425 1.347602 7 H 4.044051 2.702201 2.136616 3.485625 4.661443 8 H 1.088511 2.133620 3.471544 3.963927 3.394702 9 H 2.130107 1.090777 2.188189 3.498927 3.922199 10 C 3.675906 2.442476 1.343403 2.485241 3.778733 11 C 4.219156 3.780115 2.486228 1.343503 2.441951 12 H 3.443249 3.922063 3.497645 2.186971 1.090628 13 H 2.183443 3.392623 3.962667 3.471858 2.134781 14 H 4.879571 4.663980 3.487190 2.137992 2.703547 15 H 4.919655 4.219349 2.771089 2.141003 3.452658 16 H 4.601499 3.453088 2.141193 2.770269 4.218018 17 S 3.621502 3.702478 3.510305 3.218763 3.087541 18 O 4.714622 4.651187 4.034720 3.412746 3.511939 19 O 3.296589 3.170722 3.331670 3.643440 3.707545 6 7 8 9 10 6 C 0.000000 7 H 4.875963 0.000000 8 H 2.184619 4.763935 0.000000 9 H 3.441115 2.437882 2.492470 0.000000 10 C 4.217282 1.080272 4.573275 2.638753 0.000000 11 C 3.675487 4.022433 5.305365 4.658166 2.942356 12 H 2.131820 5.610752 4.307891 5.012664 4.655720 13 H 1.089022 5.934728 2.458799 4.305002 5.303976 14 H 4.045825 5.102367 5.938150 5.614102 4.022206 15 H 4.600939 3.723825 6.002477 4.923403 2.700973 16 H 4.918008 1.801079 5.560791 3.719033 1.080300 17 S 3.305948 4.914213 4.295243 4.419383 4.287541 18 O 4.171272 5.379331 5.521874 5.421423 4.610600 19 O 3.568162 4.288386 3.793738 3.584839 3.952769 11 12 13 14 15 11 C 0.000000 12 H 2.636424 0.000000 13 H 4.573611 2.495745 0.000000 14 H 1.080436 2.437270 4.766641 0.000000 15 H 1.080609 3.717000 5.561049 1.800834 0.000000 16 H 2.701166 4.920731 6.001475 3.723088 2.084990 17 S 3.872074 3.495271 3.843193 4.231458 4.481333 18 O 3.554491 3.607052 4.728621 3.684578 4.055425 19 O 4.518974 4.412235 4.188555 5.132512 4.974122 16 17 18 19 16 H 0.000000 17 S 4.680019 0.000000 18 O 4.681039 1.408049 0.000000 19 O 4.557077 1.407851 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134410 0.8625575 0.7759652 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 335.5180978683 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935655941E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450380 -0.000095220 0.000340260 2 6 0.000399237 -0.000087138 0.000291067 3 6 0.000269849 -0.000071508 0.000183989 4 6 0.000277682 -0.000068145 0.000193615 5 6 0.000370235 -0.000080401 0.000270960 6 6 0.000424284 -0.000092917 0.000315462 7 1 0.000011329 -0.000005246 0.000008068 8 1 0.000045548 -0.000006912 0.000034518 9 1 0.000037728 -0.000007265 0.000029097 10 6 0.000137471 -0.000062045 0.000097197 11 6 0.000197147 -0.000055356 0.000120494 12 1 0.000030460 -0.000006574 0.000022505 13 1 0.000038963 -0.000008000 0.000029318 14 1 0.000017049 -0.000004306 0.000010295 15 1 0.000009732 -0.000004275 0.000005450 16 1 0.000002081 -0.000006728 0.000001587 17 16 -0.001315525 0.000297961 -0.001082546 18 8 -0.000354346 0.000115264 -0.000064153 19 8 -0.001049302 0.000248811 -0.000807183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315525 RMS 0.000334121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15253 # 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 0.630460 -2.113721 0.713532 2 6 0 1.442612 -1.532298 -0.190273 3 6 0 1.674338 -0.076951 -0.217267 4 6 0 1.006302 0.735753 0.833797 5 6 0 0.113318 0.024647 1.765908 6 6 0 -0.058169 -1.311035 1.716987 7 1 0 2.932920 -0.115576 -1.943446 8 1 0 0.455782 -3.188085 0.724507 9 1 0 1.955120 -2.117925 -0.954573 10 6 0 2.449340 0.465010 -1.171412 11 6 0 1.191667 2.060697 0.956852 12 1 0 -0.388589 0.637782 2.515290 13 1 0 -0.706308 -1.835691 2.417394 14 1 0 0.703521 2.662336 1.709892 15 1 0 1.835995 2.638665 0.309939 16 1 0 2.649656 1.523455 -1.252695 17 16 0 -1.814349 0.208904 -0.671046 18 8 0 -1.990076 1.603156 -0.585679 19 8 0 -1.317342 -0.722305 -1.602308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 2.470728 1.473927 0.000000 4 C 2.876669 2.526489 1.487110 0.000000 5 C 2.438759 2.831562 2.525884 1.473745 0.000000 6 C 1.457887 2.436994 2.875045 2.470317 1.347534 7 H 4.043938 2.702172 2.136636 3.485642 4.661451 8 H 1.088527 2.133608 3.471450 3.963776 3.394619 9 H 2.130098 1.090769 2.188157 3.498858 3.922227 10 C 3.675757 2.442412 1.343407 2.485261 3.778725 11 C 4.218995 3.780011 2.486175 1.343495 2.441907 12 H 3.443190 3.922068 3.497625 2.186947 1.090605 13 H 2.183436 3.392614 3.962585 3.471763 2.134731 14 H 4.879425 4.663886 3.487136 2.137975 2.703494 15 H 4.919489 4.219229 2.771038 2.141002 3.452615 16 H 4.601331 3.453017 2.141181 2.770295 4.217985 17 S 3.645372 3.724342 3.529670 3.240092 3.112650 18 O 4.729728 4.665915 4.048014 3.427183 3.527877 19 O 3.330629 3.204259 3.359311 3.668769 3.734916 6 7 8 9 10 6 C 0.000000 7 H 4.875911 0.000000 8 H 2.184600 4.763874 0.000000 9 H 3.441168 2.437901 2.492502 0.000000 10 C 4.217201 1.080263 4.573170 2.638717 0.000000 11 C 3.675388 4.022419 5.305206 4.658034 2.942356 12 H 2.131749 5.610731 4.307797 5.012668 4.655691 13 H 1.088998 5.934619 2.458717 4.304999 5.303854 14 H 4.045726 5.102342 5.937994 5.613979 4.022192 15 H 4.600845 3.723820 6.002321 4.923244 2.700993 16 H 4.917892 1.801055 5.560667 3.718993 1.080296 17 S 3.331228 4.925531 4.317476 4.438853 4.300581 18 O 4.186531 5.388271 5.536677 5.435724 4.620267 19 O 3.598588 4.306881 3.825978 3.616120 3.972818 11 12 13 14 15 11 C 0.000000 12 H 2.636404 0.000000 13 H 4.573547 2.495715 0.000000 14 H 1.080428 2.437250 4.766594 0.000000 15 H 1.080602 3.716972 5.560983 1.800812 0.000000 16 H 2.701195 4.920677 6.001325 3.723091 2.085081 17 S 3.887843 3.517025 3.866081 4.245923 4.493449 18 O 3.565422 3.621148 4.742591 3.694180 4.063647 19 O 4.537568 4.434753 4.215565 5.148820 4.989623 16 17 18 19 16 H 0.000000 17 S 4.689744 0.000000 18 O 4.688109 1.407873 0.000000 19 O 4.571951 1.407627 2.625619 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): 1.2117969 0.8539248 0.7696840 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 335.0524445223 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114654074870E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406396 -0.000084494 0.000309362 2 6 0.000346367 -0.000076506 0.000255554 3 6 0.000243976 -0.000063973 0.000168947 4 6 0.000261353 -0.000061835 0.000184646 5 6 0.000358294 -0.000074026 0.000264958 6 6 0.000403585 -0.000085210 0.000304196 7 1 0.000010249 -0.000004840 0.000007506 8 1 0.000040505 -0.000006162 0.000030819 9 1 0.000031394 -0.000006461 0.000024027 10 6 0.000131667 -0.000057358 0.000094905 11 6 0.000187017 -0.000050158 0.000115485 12 1 0.000030652 -0.000006122 0.000022984 13 1 0.000037970 -0.000007331 0.000028796 14 1 0.000016869 -0.000003931 0.000010347 15 1 0.000008450 -0.000003997 0.000004955 16 1 0.000003730 -0.000005906 0.000002781 17 16 -0.001239099 0.000268957 -0.001014321 18 8 -0.000332614 0.000097873 -0.000074733 19 8 -0.000946762 0.000231481 -0.000741212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239099 RMS 0.000309930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011580 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45764 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640422 -2.115735 0.721093 2 6 0 1.450912 -1.534182 -0.184068 3 6 0 1.680245 -0.078537 -0.212994 4 6 0 1.012837 0.734166 0.838448 5 6 0 0.122456 0.022728 1.772744 6 6 0 -0.048006 -1.313055 1.724725 7 1 0 2.935956 -0.117009 -1.941291 8 1 0 0.467448 -3.190372 0.733573 9 1 0 1.963955 -2.119941 -0.947898 10 6 0 2.452730 0.463615 -1.169075 11 6 0 1.196361 2.059517 0.959780 12 1 0 -0.379207 0.635871 2.522250 13 1 0 -0.694803 -1.837908 2.426188 14 1 0 0.708665 2.661174 1.713086 15 1 0 1.838678 2.637808 0.311170 16 1 0 2.651222 1.522286 -1.251829 17 16 0 -1.826005 0.211218 -0.680525 18 8 0 -1.996412 1.605449 -0.587141 19 8 0 -1.334679 -0.718210 -1.616258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.470612 1.473883 0.000000 4 C 2.876526 2.526431 1.487095 0.000000 5 C 2.438705 2.831586 2.525890 1.473714 0.000000 6 C 1.457911 2.437036 2.875003 2.470221 1.347471 7 H 4.043843 2.702141 2.136656 3.485661 4.661477 8 H 1.088541 2.133596 3.471366 3.963641 3.394541 9 H 2.130091 1.090762 2.188128 3.498798 3.922250 10 C 3.675628 2.442350 1.343411 2.485284 3.778739 11 C 4.218859 3.779928 2.486126 1.343487 2.441863 12 H 3.443131 3.922069 3.497611 2.186925 1.090582 13 H 2.183429 3.392607 3.962515 3.471674 2.134682 14 H 4.879299 4.663811 3.487086 2.137959 2.703442 15 H 4.919352 4.219138 2.770989 2.141002 3.452574 16 H 4.601188 3.452948 2.141170 2.770324 4.217983 17 S 3.669128 3.745808 3.549131 3.261867 3.138560 18 O 4.744637 4.680149 4.061232 3.441949 3.544526 19 O 3.364120 3.236741 3.386458 3.694023 3.762654 6 7 8 9 10 6 C 0.000000 7 H 4.875882 0.000000 8 H 2.184581 4.763821 0.000000 9 H 3.441216 2.437899 2.492529 0.000000 10 C 4.217146 1.080254 4.573078 2.638671 0.000000 11 C 3.675300 4.022396 5.305075 4.657930 2.942345 12 H 2.131679 5.610734 4.307706 5.012668 4.655687 13 H 1.088976 5.934541 2.458644 4.304996 5.303762 14 H 4.045637 5.102312 5.937863 5.613880 4.022173 15 H 4.600764 3.723790 6.002198 4.923121 2.700981 16 H 4.917811 1.801033 5.560561 3.718942 1.080292 17 S 3.357069 4.936956 4.339402 4.457532 4.313926 18 O 4.202222 5.397113 5.551107 5.449145 4.630043 19 O 3.629260 4.324975 3.857584 3.645894 3.992637 11 12 13 14 15 11 C 0.000000 12 H 2.636379 0.000000 13 H 4.573487 2.495679 0.000000 14 H 1.080420 2.437224 4.766548 0.000000 15 H 1.080596 3.716940 5.560923 1.800790 0.000000 16 H 2.701194 4.920661 6.001216 3.723078 2.085086 17 S 3.904037 3.539961 3.889756 4.261010 4.505741 18 O 3.576721 3.636447 4.757209 3.704462 4.071934 19 O 4.556084 4.457994 4.243175 5.165270 5.004801 16 17 18 19 16 H 0.000000 17 S 4.700090 0.000000 18 O 4.695660 1.407707 0.000000 19 O 4.586942 1.407421 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101511 0.8453596 0.7634332 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 334.5898681887 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243977238E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365471 -0.000074520 0.000280891 2 6 0.000298586 -0.000067142 0.000223960 3 6 0.000220531 -0.000057156 0.000155678 4 6 0.000246529 -0.000056043 0.000176903 5 6 0.000348260 -0.000068109 0.000260229 6 6 0.000384281 -0.000078211 0.000293663 7 1 0.000009160 -0.000004437 0.000006971 8 1 0.000035769 -0.000005515 0.000027401 9 1 0.000025660 -0.000005702 0.000019665 10 6 0.000125455 -0.000052879 0.000092462 11 6 0.000176610 -0.000045253 0.000110207 12 1 0.000031048 -0.000005738 0.000023497 13 1 0.000037060 -0.000006693 0.000028208 14 1 0.000016601 -0.000003572 0.000010277 15 1 0.000007031 -0.000003786 0.000004467 16 1 0.000005087 -0.000005155 0.000003787 17 16 -0.001164883 0.000242507 -0.000951740 18 8 -0.000312769 0.000082226 -0.000083317 19 8 -0.000855490 0.000215177 -0.000683209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164883 RMS 0.000287913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067986 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76274 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650055 -2.117656 0.728507 2 6 0 1.458617 -1.535946 -0.178232 3 6 0 1.686009 -0.080069 -0.208757 4 6 0 1.019497 0.732611 0.843252 5 6 0 0.132040 0.020810 1.780008 6 6 0 -0.037565 -1.315051 1.732783 7 1 0 2.938877 -0.118413 -1.939141 8 1 0 0.478516 -3.192520 0.742285 9 1 0 1.971658 -2.121769 -0.942005 10 6 0 2.456199 0.462230 -1.166611 11 6 0 1.201128 2.058380 0.962790 12 1 0 -0.368981 0.633911 2.529945 13 1 0 -0.682751 -1.840121 2.435533 14 1 0 0.714095 2.660032 1.716514 15 1 0 1.841172 2.637023 0.312260 16 1 0 2.653263 1.521071 -1.250549 17 16 0 -1.837802 0.213435 -0.690134 18 8 0 -2.002844 1.607605 -0.588876 19 8 0 -1.351597 -0.714089 -1.630137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.470511 1.473844 0.000000 4 C 2.876400 2.526382 1.487081 0.000000 5 C 2.438654 2.831607 2.525902 1.473687 0.000000 6 C 1.457932 2.437074 2.874972 2.470135 1.347413 7 H 4.043764 2.702105 2.136675 3.485681 4.661522 8 H 1.088553 2.133585 3.471292 3.963522 3.394467 9 H 2.130085 1.090756 2.188101 3.498749 3.922270 10 C 3.675519 2.442288 1.343416 2.485310 3.778773 11 C 4.218749 3.779869 2.486080 1.343481 2.441820 12 H 3.443071 3.922068 3.497605 2.186903 1.090560 13 H 2.183422 3.392601 3.962458 3.471593 2.134634 14 H 4.879197 4.663755 3.487039 2.137945 2.703389 15 H 4.919248 4.219076 2.770943 2.141002 3.452533 16 H 4.601069 3.452882 2.141159 2.770354 4.218012 17 S 3.692690 3.766797 3.568629 3.284048 3.165277 18 O 4.759300 4.693853 4.074356 3.457043 3.561917 19 O 3.397029 3.268146 3.413115 3.719231 3.790823 6 7 8 9 10 6 C 0.000000 7 H 4.875877 0.000000 8 H 2.184563 4.763775 0.000000 9 H 3.441259 2.437874 2.492551 0.000000 10 C 4.217116 1.080245 4.572998 2.638614 0.000000 11 C 3.675226 4.022363 5.304973 4.657854 2.942319 12 H 2.131609 5.610762 4.307616 5.012664 4.655710 13 H 1.088954 5.934496 2.458579 4.304994 5.303703 14 H 4.045558 5.102277 5.937759 5.613806 4.022147 15 H 4.600699 3.723734 6.002110 4.923039 2.700933 16 H 4.917765 1.801012 5.560472 3.718880 1.080288 17 S 3.383437 4.948414 4.360927 4.475333 4.327513 18 O 4.218334 5.405827 5.565100 5.461648 4.639906 19 O 3.660200 4.342635 3.888484 3.674113 4.012218 11 12 13 14 15 11 C 0.000000 12 H 2.636347 0.000000 13 H 4.573432 2.495637 0.000000 14 H 1.080411 2.437189 4.766502 0.000000 15 H 1.080590 3.716902 5.560872 1.800767 0.000000 16 H 2.701160 4.920685 6.001150 3.723046 2.084997 17 S 3.920596 3.564147 3.914208 4.276677 4.518121 18 O 3.588356 3.653030 4.772474 3.715398 4.080221 19 O 4.574523 4.482066 4.271413 5.181877 5.019625 16 17 18 19 16 H 0.000000 17 S 4.711012 0.000000 18 O 4.703682 1.407552 0.000000 19 O 4.602057 1.407232 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084981 0.8368756 0.7572248 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 334.1307237732 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718260356E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327722 -0.000065274 0.000254931 2 6 0.000255393 -0.000058880 0.000195863 3 6 0.000199159 -0.000051011 0.000143870 4 6 0.000232827 -0.000050722 0.000170040 5 6 0.000339396 -0.000062602 0.000256106 6 6 0.000366365 -0.000071887 0.000283739 7 1 0.000008093 -0.000004034 0.000006481 8 1 0.000031380 -0.000004929 0.000024297 9 1 0.000020441 -0.000004949 0.000015954 10 6 0.000119098 -0.000048636 0.000089951 11 6 0.000166154 -0.000040676 0.000104839 12 1 0.000031557 -0.000005434 0.000023916 13 1 0.000036253 -0.000006086 0.000027546 14 1 0.000016283 -0.000003239 0.000010114 15 1 0.000005530 -0.000003661 0.000004040 16 1 0.000006213 -0.000004494 0.000004641 17 16 -0.001092430 0.000218265 -0.000893991 18 8 -0.000294670 0.000068204 -0.000090090 19 8 -0.000774763 0.000200044 -0.000632246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092430 RMS 0.000267817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06784 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659324 -2.119478 0.735760 2 6 0 1.465699 -1.537588 -0.172771 3 6 0 1.691615 -0.081544 -0.204554 4 6 0 1.026275 0.731092 0.848213 5 6 0 0.142087 0.018897 1.787717 6 6 0 -0.026850 -1.317019 1.741166 7 1 0 2.941659 -0.119783 -1.937005 8 1 0 0.488932 -3.194521 0.750613 9 1 0 1.978192 -2.123410 -0.936906 10 6 0 2.459730 0.460861 -1.164020 11 6 0 1.205943 2.057291 0.965871 12 1 0 -0.357862 0.631901 2.538416 13 1 0 -0.670147 -1.842324 2.445438 14 1 0 0.719788 2.658919 1.720166 15 1 0 1.843426 2.636321 0.313182 16 1 0 2.655770 1.519817 -1.248855 17 16 0 -1.849683 0.215552 -0.699860 18 8 0 -2.009371 1.609615 -0.590876 19 8 0 -1.368111 -0.709953 -1.643971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470423 1.473809 0.000000 4 C 2.876291 2.526344 1.487069 0.000000 5 C 2.438605 2.831626 2.525919 1.473661 0.000000 6 C 1.457949 2.437110 2.874951 2.470059 1.347360 7 H 4.043700 2.702065 2.136694 3.485703 4.661587 8 H 1.088564 2.133574 3.471227 3.963420 3.394399 9 H 2.130080 1.090752 2.188077 3.498711 3.922286 10 C 3.675429 2.442227 1.343421 2.485337 3.778829 11 C 4.218666 3.779833 2.486038 1.343476 2.441776 12 H 3.443011 3.922065 3.497606 2.186884 1.090538 13 H 2.183416 3.392598 3.962414 3.471519 2.134588 14 H 4.879118 4.663718 3.486995 2.137932 2.703335 15 H 4.919176 4.219046 2.770900 2.141002 3.452494 16 H 4.600974 3.452818 2.141149 2.770386 4.218072 17 S 3.715976 3.787226 3.588090 3.306577 3.192782 18 O 4.773681 4.706996 4.087367 3.472453 3.580064 19 O 3.429340 3.298468 3.439295 3.744421 3.819477 6 7 8 9 10 6 C 0.000000 7 H 4.875896 0.000000 8 H 2.184546 4.763735 0.000000 9 H 3.441297 2.437824 2.492568 0.000000 10 C 4.217113 1.080236 4.572929 2.638544 0.000000 11 C 3.675163 4.022319 5.304900 4.657809 2.942279 12 H 2.131541 5.610817 4.307529 5.012659 4.655761 13 H 1.088934 5.934484 2.458523 4.304993 5.303676 14 H 4.045490 5.102235 5.937684 5.613759 4.022112 15 H 4.600648 3.723650 6.002059 4.922999 2.700848 16 H 4.917755 1.800992 5.560400 3.718807 1.080285 17 S 3.410293 4.959832 4.381962 4.492166 4.341274 18 O 4.234855 5.414387 5.578605 5.473196 4.649838 19 O 3.691431 4.359850 3.918638 3.700749 4.031567 11 12 13 14 15 11 C 0.000000 12 H 2.636308 0.000000 13 H 4.573383 2.495588 0.000000 14 H 1.080400 2.437143 4.766459 0.000000 15 H 1.080585 3.716858 5.560830 1.800744 0.000000 16 H 2.701090 4.920752 6.001127 3.722992 2.084812 17 S 3.937450 3.589611 3.939423 4.292872 4.530500 18 O 3.600295 3.670950 4.788382 3.726965 4.088459 19 O 4.592894 4.507055 4.300312 5.198658 5.034081 16 17 18 19 16 H 0.000000 17 S 4.722458 0.000000 18 O 4.712169 1.407406 0.000000 19 O 4.617317 1.407060 2.626904 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): 1.2068347 0.8284859 0.7510705 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 333.6753930240 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088345771E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293123 -0.000056701 0.000231444 2 6 0.000216383 -0.000051574 0.000170920 3 6 0.000179581 -0.000045484 0.000133270 4 6 0.000219925 -0.000045841 0.000163767 5 6 0.000331128 -0.000057439 0.000252068 6 6 0.000349725 -0.000066213 0.000274229 7 1 0.000007071 -0.000003632 0.000006051 8 1 0.000027350 -0.000004375 0.000021516 9 1 0.000015676 -0.000004176 0.000012848 10 6 0.000112781 -0.000044654 0.000087424 11 6 0.000155807 -0.000036462 0.000099494 12 1 0.000032114 -0.000005222 0.000024149 13 1 0.000035550 -0.000005514 0.000026793 14 1 0.000015928 -0.000002937 0.000009867 15 1 0.000003993 -0.000003623 0.000003707 16 1 0.000007134 -0.000003940 0.000005356 17 16 -0.001021386 0.000195922 -0.000840240 18 8 -0.000278182 0.000055728 -0.000095248 19 8 -0.000703702 0.000186138 -0.000587413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021386 RMS 0.000249385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364686 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37294 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668203 -2.121196 0.742843 2 6 0 1.472134 -1.539107 -0.167689 3 6 0 1.697049 -0.082960 -0.200386 4 6 0 1.033162 0.729611 0.853332 5 6 0 0.152601 0.016990 1.795879 6 6 0 -0.015869 -1.318954 1.749874 7 1 0 2.944283 -0.121115 -1.934887 8 1 0 0.498659 -3.196372 0.758544 9 1 0 1.983529 -2.124863 -0.932604 10 6 0 2.463308 0.459512 -1.161306 11 6 0 1.210780 2.056256 0.969012 12 1 0 -0.345825 0.629842 2.547683 13 1 0 -0.656992 -1.844513 2.455908 14 1 0 0.725718 2.657842 1.724031 15 1 0 1.845401 2.635706 0.313919 16 1 0 2.658733 1.518529 -1.246749 17 16 0 -1.861588 0.217563 -0.709685 18 8 0 -2.015995 1.611471 -0.593130 19 8 0 -1.384250 -0.705810 -1.657793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470347 1.473778 0.000000 4 C 2.876197 2.526314 1.487058 0.000000 5 C 2.438559 2.831643 2.525942 1.473638 0.000000 6 C 1.457964 2.437143 2.874941 2.469994 1.347310 7 H 4.043650 2.702020 2.136712 3.485726 4.661670 8 H 1.088574 2.133562 3.471170 3.963335 3.394336 9 H 2.130075 1.090748 2.188055 3.498684 3.922302 10 C 3.675356 2.442166 1.343426 2.485365 3.778906 11 C 4.218608 3.779819 2.486000 1.343472 2.441732 12 H 3.442951 3.922061 3.497614 2.186866 1.090517 13 H 2.183411 3.392596 3.962382 3.471452 2.134543 14 H 4.879062 4.663702 3.486955 2.137922 2.703280 15 H 4.919136 4.219045 2.770860 2.141004 3.452455 16 H 4.600901 3.452757 2.141140 2.770418 4.218163 17 S 3.738913 3.807014 3.607436 3.329383 3.221030 18 O 4.787750 4.719554 4.100249 3.488164 3.598964 19 O 3.461059 3.327720 3.465022 3.769624 3.848662 6 7 8 9 10 6 C 0.000000 7 H 4.875939 0.000000 8 H 2.184530 4.763702 0.000000 9 H 3.441333 2.437750 2.492580 0.000000 10 C 4.217135 1.080227 4.572871 2.638463 0.000000 11 C 3.675113 4.022264 5.304858 4.657794 2.942223 12 H 2.131473 5.610898 4.307445 5.012653 4.655839 13 H 1.088914 5.934505 2.458474 4.304992 5.303681 14 H 4.045432 5.102186 5.937637 5.613739 4.022069 15 H 4.600612 3.723537 6.002045 4.922999 2.700726 16 H 4.917779 1.800974 5.560343 3.718723 1.080283 17 S 3.437584 4.971139 4.402432 4.507947 4.355138 18 O 4.251771 5.422778 5.591589 5.483761 4.659828 19 O 3.722982 4.376625 3.948028 3.725795 4.050701 11 12 13 14 15 11 C 0.000000 12 H 2.636262 0.000000 13 H 4.573339 2.495532 0.000000 14 H 1.080390 2.437086 4.766417 0.000000 15 H 1.080580 3.716808 5.560796 1.800720 0.000000 16 H 2.700984 4.920858 6.001146 3.722917 2.084533 17 S 3.954524 3.616345 3.965373 4.309534 4.542791 18 O 3.612506 3.690226 4.804930 3.739133 4.096606 19 O 4.611214 4.533025 4.329905 5.215635 5.048171 16 17 18 19 16 H 0.000000 17 S 4.734370 0.000000 18 O 4.721117 1.407270 0.000000 19 O 4.632748 1.406904 2.627243 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): 1.2051602 0.8202034 0.7449809 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 333.2242572361 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120364151176E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261541 -0.000048746 0.000210294 2 6 0.000181226 -0.000045112 0.000148838 3 6 0.000161614 -0.000040543 0.000123682 4 6 0.000207612 -0.000041361 0.000157873 5 6 0.000323038 -0.000052601 0.000247742 6 6 0.000334159 -0.000061138 0.000264904 7 1 0.000006109 -0.000003228 0.000005682 8 1 0.000023681 -0.000003826 0.000019055 9 1 0.000011317 -0.000003359 0.000010316 10 6 0.000106574 -0.000040938 0.000084870 11 6 0.000145650 -0.000032621 0.000094221 12 1 0.000032664 -0.000005107 0.000024126 13 1 0.000034934 -0.000004970 0.000025926 14 1 0.000015547 -0.000002666 0.000009542 15 1 0.000002446 -0.000003678 0.000003487 16 1 0.000007878 -0.000003509 0.000005951 17 16 -0.000951431 0.000175222 -0.000789736 18 8 -0.000263191 0.000044712 -0.000098978 19 8 -0.000641370 0.000173468 -0.000547793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951431 RMS 0.000232373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634004 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67804 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676674 -2.122808 0.749754 2 6 0 1.477908 -1.540501 -0.162984 3 6 0 1.702297 -0.084314 -0.196256 4 6 0 1.040142 0.728173 0.858604 5 6 0 0.163579 0.015093 1.804490 6 6 0 -0.004632 -1.320852 1.758903 7 1 0 2.946737 -0.122407 -1.932786 8 1 0 0.507673 -3.198070 0.766075 9 1 0 1.987657 -2.126131 -0.929090 10 6 0 2.466921 0.458183 -1.158471 11 6 0 1.215615 2.055280 0.972204 12 1 0 -0.332864 0.627739 2.557745 13 1 0 -0.643287 -1.846685 2.466938 14 1 0 0.731862 2.656805 1.728094 15 1 0 1.847065 2.635184 0.314459 16 1 0 2.662142 1.517211 -1.244235 17 16 0 -1.873451 0.219466 -0.719586 18 8 0 -2.022720 1.613168 -0.595626 19 8 0 -1.400049 -0.701665 -1.671632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.470282 1.473750 0.000000 4 C 2.876117 2.526294 1.487049 0.000000 5 C 2.438516 2.831658 2.525969 1.473616 0.000000 6 C 1.457976 2.437174 2.874940 2.469938 1.347265 7 H 4.043614 2.701971 2.136731 3.485749 4.661771 8 H 1.088584 2.133551 3.471121 3.963264 3.394278 9 H 2.130071 1.090745 2.188034 3.498669 3.922316 10 C 3.675299 2.442106 1.343432 2.485394 3.779001 11 C 4.218574 3.779827 2.485965 1.343470 2.441688 12 H 3.442893 3.922056 3.497631 2.186850 1.090497 13 H 2.183407 3.392596 3.962363 3.471392 2.134499 14 H 4.879026 4.663704 3.486919 2.137913 2.703224 15 H 4.919125 4.219073 2.770823 2.141007 3.452418 16 H 4.600849 3.452697 2.141131 2.770450 4.218281 17 S 3.761429 3.826081 3.626586 3.352386 3.249957 18 O 4.801489 4.731512 4.112991 3.504159 3.618605 19 O 3.492211 3.355935 3.490330 3.794873 3.878415 6 7 8 9 10 6 C 0.000000 7 H 4.876004 0.000000 8 H 2.184516 4.763674 0.000000 9 H 3.441365 2.437653 2.492587 0.000000 10 C 4.217180 1.080219 4.572824 2.638369 0.000000 11 C 3.675074 4.022198 5.304843 4.657808 2.942153 12 H 2.131406 5.611005 4.307365 5.012647 4.655943 13 H 1.088896 5.934558 2.458432 4.304993 5.303716 14 H 4.045383 5.102131 5.937617 5.613744 4.022018 15 H 4.600589 3.723399 6.002064 4.923038 2.700570 16 H 4.917837 1.800957 5.560301 3.718627 1.080280 17 S 3.465253 4.982263 4.422273 4.522596 4.369032 18 O 4.269071 5.430997 5.604028 5.493330 4.669868 19 O 3.754884 4.392982 3.976664 3.749269 4.069649 11 12 13 14 15 11 C 0.000000 12 H 2.636210 0.000000 13 H 4.573301 2.495472 0.000000 14 H 1.080379 2.437020 4.766376 0.000000 15 H 1.080577 3.716753 5.560770 1.800697 0.000000 16 H 2.700845 4.921003 6.001205 3.722821 2.084165 17 S 3.971737 3.644310 3.992020 4.326594 4.554908 18 O 3.624965 3.710854 4.822107 3.751876 4.104633 19 O 4.629505 4.560025 4.360220 5.232830 5.061904 16 17 18 19 16 H 0.000000 17 S 4.746683 0.000000 18 O 4.730522 1.407143 0.000000 19 O 4.648385 1.406764 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034759 0.8120394 0.7389653 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 332.7776695156 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121554132459E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232791 -0.000041346 0.000191304 2 6 0.000149648 -0.000039392 0.000129363 3 6 0.000145101 -0.000036146 0.000114942 4 6 0.000195729 -0.000037250 0.000152184 5 6 0.000314795 -0.000048058 0.000242862 6 6 0.000319453 -0.000056623 0.000255534 7 1 0.000005215 -0.000002827 0.000005377 8 1 0.000020354 -0.000003262 0.000016897 9 1 0.000007330 -0.000002483 0.000008320 10 6 0.000100519 -0.000037494 0.000082280 11 6 0.000135711 -0.000029148 0.000089026 12 1 0.000033173 -0.000005090 0.000023814 13 1 0.000034390 -0.000004453 0.000024926 14 1 0.000015143 -0.000002431 0.000009149 15 1 0.000000918 -0.000003820 0.000003391 16 1 0.000008456 -0.000003207 0.000006433 17 16 -0.000882332 0.000155910 -0.000741827 18 8 -0.000249583 0.000035088 -0.000101464 19 8 -0.000586811 0.000162032 -0.000512511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882332 RMS 0.000216557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032350 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98313 # 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 0.684728 -2.124313 0.756492 2 6 0 1.483012 -1.541771 -0.158651 3 6 0 1.707348 -0.085606 -0.192165 4 6 0 1.047201 0.726778 0.864020 5 6 0 0.175008 0.013208 1.813538 6 6 0 0.006853 -1.322712 1.768245 7 1 0 2.949014 -0.123660 -1.930704 8 1 0 0.515966 -3.199615 0.773211 9 1 0 1.990571 -2.127216 -0.926349 10 6 0 2.470559 0.456878 -1.155518 11 6 0 1.220425 2.054365 0.975438 12 1 0 -0.318986 0.625593 2.568586 13 1 0 -0.629042 -1.848837 2.478518 14 1 0 0.738191 2.655811 1.732344 15 1 0 1.848392 2.634755 0.314798 16 1 0 2.665984 1.515863 -1.241322 17 16 0 -1.885203 0.221260 -0.729540 18 8 0 -2.029554 1.614701 -0.598354 19 8 0 -1.415555 -0.697522 -1.685524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470228 1.473725 0.000000 4 C 2.876051 2.526282 1.487041 0.000000 5 C 2.438474 2.831671 2.526000 1.473597 0.000000 6 C 1.457986 2.437203 2.874948 2.469890 1.347223 7 H 4.043590 2.701920 2.136749 3.485774 4.661887 8 H 1.088593 2.133540 3.471079 3.963208 3.394225 9 H 2.130067 1.090744 2.188015 3.498664 3.922329 10 C 3.675258 2.442046 1.343439 2.485423 3.779112 11 C 4.218561 3.779854 2.485934 1.343468 2.441645 12 H 3.442835 3.922051 3.497654 2.186836 1.090479 13 H 2.183404 3.392598 3.962355 3.471338 2.134458 14 H 4.879009 4.663723 3.486885 2.137906 2.703168 15 H 4.919140 4.219126 2.770789 2.141011 3.452382 16 H 4.600816 3.452639 2.141124 2.770483 4.218423 17 S 3.783457 3.844355 3.645458 3.375496 3.279482 18 O 4.814889 4.742866 4.125588 3.520421 3.638969 19 O 3.522834 3.383163 3.515264 3.820205 3.908767 6 7 8 9 10 6 C 0.000000 7 H 4.876091 0.000000 8 H 2.184503 4.763651 0.000000 9 H 3.441395 2.437535 2.492590 0.000000 10 C 4.217248 1.080211 4.572785 2.638266 0.000000 11 C 3.675044 4.022123 5.304852 4.657846 2.942069 12 H 2.131340 5.611133 4.307288 5.012642 4.656069 13 H 1.088879 5.934641 2.458397 4.304995 5.303779 14 H 4.045342 5.102070 5.937620 5.613773 4.021959 15 H 4.600578 3.723238 6.002114 4.923112 2.700384 16 H 4.917924 1.800941 5.560274 3.718523 1.080279 17 S 3.493231 4.993137 4.441425 4.536044 4.382880 18 O 4.286740 5.439044 5.615915 5.501902 4.679958 19 O 3.787166 4.408956 4.004575 3.771216 4.088450 11 12 13 14 15 11 C 0.000000 12 H 2.636152 0.000000 13 H 4.573267 2.495406 0.000000 14 H 1.080368 2.436947 4.766336 0.000000 15 H 1.080574 3.716695 5.560752 1.800673 0.000000 16 H 2.700675 4.921181 6.001301 3.722708 2.083719 17 S 3.989004 3.673439 4.019314 4.343974 4.566764 18 O 3.637649 3.732812 4.839904 3.765167 4.112521 19 O 4.647794 4.588087 4.391284 5.250265 5.075303 16 17 18 19 16 H 0.000000 17 S 4.759329 0.000000 18 O 4.740385 1.407027 0.000000 19 O 4.664262 1.406639 2.627795 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): 1.2017855 0.8040037 0.7330316 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 332.3359382057 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122665394391E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206654 -0.000034460 0.000174253 2 6 0.000121400 -0.000034325 0.000112266 3 6 0.000129909 -0.000032257 0.000106903 4 6 0.000184165 -0.000033491 0.000146599 5 6 0.000306189 -0.000043783 0.000237238 6 6 0.000305392 -0.000052614 0.000245953 7 1 0.000004389 -0.000002428 0.000005127 8 1 0.000017353 -0.000002674 0.000015020 9 1 0.000003692 -0.000001545 0.000006827 10 6 0.000094631 -0.000034316 0.000079639 11 6 0.000126007 -0.000026028 0.000083909 12 1 0.000033609 -0.000005167 0.000023198 13 1 0.000033885 -0.000003958 0.000023776 14 1 0.000014712 -0.000002227 0.000008688 15 1 -0.000000576 -0.000004043 0.000003414 16 1 0.000008884 -0.000003040 0.000006813 17 16 -0.000814002 0.000137785 -0.000695965 18 8 -0.000237234 0.000026804 -0.000102871 19 8 -0.000539060 0.000151768 -0.000480787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814002 RMS 0.000201748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661081 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28823 # 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 0.692359 -2.125710 0.763061 2 6 0 1.487447 -1.542916 -0.154678 3 6 0 1.712195 -0.086836 -0.188114 4 6 0 1.054322 0.725429 0.869570 5 6 0 0.186870 0.011338 1.823004 6 6 0 0.018573 -1.324532 1.777889 7 1 0 2.951111 -0.124876 -1.928636 8 1 0 0.523537 -3.201008 0.779964 9 1 0 1.992284 -2.128120 -0.924352 10 6 0 2.474211 0.455594 -1.152452 11 6 0 1.225189 2.053511 0.978704 12 1 0 -0.304214 0.623409 2.580177 13 1 0 -0.614269 -1.850970 2.490629 14 1 0 0.744679 2.654864 1.736764 15 1 0 1.849361 2.634419 0.314934 16 1 0 2.670241 1.514485 -1.238023 17 16 0 -1.896775 0.222944 -0.739519 18 8 0 -2.036511 1.616067 -0.601302 19 8 0 -1.430820 -0.693378 -1.699499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470183 1.473703 0.000000 4 C 2.875996 2.526276 1.487034 0.000000 5 C 2.438436 2.831683 2.526034 1.473579 0.000000 6 C 1.457995 2.437231 2.874964 2.469850 1.347185 7 H 4.043579 2.701866 2.136768 3.485798 4.662015 8 H 1.088601 2.133529 3.471044 3.963164 3.394177 9 H 2.130064 1.090744 2.187998 3.498667 3.922341 10 C 3.675230 2.441987 1.343445 2.485452 3.779236 11 C 4.218565 3.779897 2.485905 1.343468 2.441602 12 H 3.442778 3.922046 3.497684 2.186825 1.090462 13 H 2.183403 3.392602 3.962356 3.471291 2.134417 14 H 4.879007 4.663755 3.486855 2.137901 2.703112 15 H 4.919176 4.219200 2.770758 2.141016 3.452348 16 H 4.600801 3.452584 2.141118 2.770515 4.218586 17 S 3.804936 3.861769 3.663970 3.398622 3.309514 18 O 4.827951 4.753622 4.138043 3.536940 3.660033 19 O 3.552981 3.409468 3.539876 3.845655 3.939743 6 7 8 9 10 6 C 0.000000 7 H 4.876196 0.000000 8 H 2.184491 4.763635 0.000000 9 H 3.441423 2.437401 2.492589 0.000000 10 C 4.217334 1.080204 4.572756 2.638155 0.000000 11 C 3.675023 4.022039 5.304882 4.657906 2.941975 12 H 2.131275 5.611281 4.307215 5.012638 4.656214 13 H 1.088863 5.934749 2.458369 4.305000 5.303865 14 H 4.045308 5.102005 5.937642 5.613821 4.021894 15 H 4.600578 3.723059 6.002189 4.923214 2.700174 16 H 4.918037 1.800927 5.560259 3.718411 1.080278 17 S 3.521446 5.003697 4.459842 4.548235 4.396608 18 O 4.304770 5.446932 5.627251 5.509490 4.690104 19 O 3.819859 4.424593 4.031806 3.791699 4.107149 11 12 13 14 15 11 C 0.000000 12 H 2.636092 0.000000 13 H 4.573237 2.495337 0.000000 14 H 1.080356 2.436869 4.766297 0.000000 15 H 1.080572 3.716634 5.560740 1.800650 0.000000 16 H 2.700482 4.921387 6.001428 3.722581 2.083212 17 S 4.006236 3.703648 4.047197 4.361593 4.578277 18 O 3.650542 3.756066 4.858308 3.778977 4.120258 19 O 4.666107 4.617229 4.423116 5.267962 5.088396 16 17 18 19 16 H 0.000000 17 S 4.772234 0.000000 18 O 4.750710 1.406919 0.000000 19 O 4.680419 1.406529 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000942 0.7961045 0.7271858 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 331.8993213589 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703857716E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182921 -0.000028036 0.000158941 2 6 0.000096245 -0.000029843 0.000097326 3 6 0.000115942 -0.000028839 0.000099468 4 6 0.000172857 -0.000030052 0.000141026 5 6 0.000297093 -0.000039765 0.000230805 6 6 0.000291780 -0.000049063 0.000236009 7 1 0.000003635 -0.000002033 0.000004928 8 1 0.000014648 -0.000002058 0.000013399 9 1 0.000000384 -0.000000547 0.000005791 10 6 0.000088910 -0.000031398 0.000076926 11 6 0.000116529 -0.000023251 0.000078853 12 1 0.000033948 -0.000005327 0.000022276 13 1 0.000033399 -0.000003485 0.000022472 14 1 0.000014259 -0.000002055 0.000008167 15 1 -0.000002023 -0.000004338 0.000003547 16 1 0.000009164 -0.000003001 0.000007095 17 16 -0.000746441 0.000120704 -0.000651770 18 8 -0.000226027 0.000019780 -0.000103350 19 8 -0.000497222 0.000142607 -0.000451909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746441 RMS 0.000187795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553756 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59333 # 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 0.699568 -2.126999 0.769468 2 6 0 1.491217 -1.543940 -0.151050 3 6 0 1.716831 -0.088005 -0.184104 4 6 0 1.061488 0.724127 0.875245 5 6 0 0.199146 0.009482 1.832864 6 6 0 0.030514 -1.326312 1.787818 7 1 0 2.953028 -0.126057 -1.926580 8 1 0 0.530393 -3.202251 0.786352 9 1 0 1.992813 -2.128846 -0.923067 10 6 0 2.477870 0.454330 -1.149275 11 6 0 1.229885 2.052718 0.981994 12 1 0 -0.288573 0.621189 2.592482 13 1 0 -0.598983 -1.853084 2.503246 14 1 0 0.751295 2.653963 1.741337 15 1 0 1.849956 2.634174 0.314870 16 1 0 2.674896 1.513075 -1.234353 17 16 0 -1.908099 0.224518 -0.749494 18 8 0 -2.043605 1.617268 -0.604462 19 8 0 -1.445901 -0.689233 -1.713592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470146 1.473683 0.000000 4 C 2.875951 2.526277 1.487028 0.000000 5 C 2.438399 2.831693 2.526071 1.473562 0.000000 6 C 1.458002 2.437257 2.874986 2.469817 1.347150 7 H 4.043579 2.701813 2.136786 3.485823 4.662152 8 H 1.088610 2.133518 3.471015 3.963131 3.394134 9 H 2.130061 1.090745 2.187983 3.498678 3.922353 10 C 3.675213 2.441929 1.343452 2.485480 3.779369 11 C 4.218583 3.779951 2.485879 1.343469 2.441560 12 H 3.442724 3.922041 3.497718 2.186816 1.090447 13 H 2.183404 3.392609 3.962366 3.471248 2.134379 14 H 4.879017 4.663797 3.486828 2.137897 2.703058 15 H 4.919229 4.219290 2.770731 2.141023 3.452316 16 H 4.600800 3.452532 2.141114 2.770546 4.218762 17 S 3.825809 3.878264 3.682045 3.421671 3.339955 18 O 4.840684 4.763799 4.150366 3.553707 3.681775 19 O 3.582708 3.434928 3.564223 3.871261 3.971365 6 7 8 9 10 6 C 0.000000 7 H 4.876316 0.000000 8 H 2.184481 4.763626 0.000000 9 H 3.441450 2.437256 2.492585 0.000000 10 C 4.217435 1.080197 4.572734 2.638039 0.000000 11 C 3.675009 4.021951 5.304928 4.657982 2.941874 12 H 2.131212 5.611442 4.307146 5.012635 4.656372 13 H 1.088849 5.934877 2.458347 4.305006 5.303970 14 H 4.045279 5.101937 5.937679 5.613883 4.021827 15 H 4.600586 3.722867 6.002282 4.923338 2.699948 16 H 4.918169 1.800914 5.560255 3.718296 1.080277 17 S 3.549823 5.013880 4.477478 4.559120 4.410143 18 O 4.323151 5.454679 5.638048 5.516118 4.700317 19 O 3.852991 4.439945 4.058413 3.810797 4.125793 11 12 13 14 15 11 C 0.000000 12 H 2.636031 0.000000 13 H 4.573210 2.495264 0.000000 14 H 1.080345 2.436789 4.766259 0.000000 15 H 1.080570 3.716574 5.560734 1.800626 0.000000 16 H 2.700271 4.921613 6.001579 3.722445 2.082662 17 S 4.023345 3.734838 4.075602 4.379363 4.589367 18 O 3.663631 3.780577 4.877307 3.793281 4.127842 19 O 4.684476 4.647461 4.455731 5.285941 5.101212 16 17 18 19 16 H 0.000000 17 S 4.785322 0.000000 18 O 4.761499 1.406822 0.000000 19 O 4.696893 1.406433 2.628187 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): 1.1984089 0.7883484 0.7214330 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 331.4680270503 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124674463933E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161366 -0.000022045 0.000145161 2 6 0.000073957 -0.000025873 0.000084331 3 6 0.000103118 -0.000025851 0.000092548 4 6 0.000161763 -0.000026897 0.000135422 5 6 0.000287451 -0.000035986 0.000223538 6 6 0.000278483 -0.000045932 0.000225634 7 1 0.000002945 -0.000001646 0.000004768 8 1 0.000012222 -0.000001418 0.000012008 9 1 -0.000002604 0.000000502 0.000005172 10 6 0.000083341 -0.000028729 0.000074131 11 6 0.000107280 -0.000020801 0.000073846 12 1 0.000034180 -0.000005564 0.000021070 13 1 0.000032911 -0.000003033 0.000021019 14 1 0.000013778 -0.000001910 0.000007588 15 1 -0.000003411 -0.000004699 0.000003787 16 1 0.000009314 -0.000003084 0.000007289 17 16 -0.000679798 0.000104531 -0.000609043 18 8 -0.000215834 0.000013932 -0.000103035 19 8 -0.000460462 0.000134501 -0.000425234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679798 RMS 0.000174586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749782 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89843 # 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 0.706358 -2.128183 0.775719 2 6 0 1.494334 -1.544843 -0.147750 3 6 0 1.721253 -0.089114 -0.180133 4 6 0 1.068683 0.722871 0.881032 5 6 0 0.211813 0.007643 1.843094 6 6 0 0.042663 -1.328053 1.798014 7 1 0 2.954767 -0.127208 -1.924532 8 1 0 0.536546 -3.203346 0.792392 9 1 0 1.992188 -2.129398 -0.922454 10 6 0 2.481528 0.453083 -1.145994 11 6 0 1.234491 2.051986 0.985299 12 1 0 -0.272096 0.618936 2.605458 13 1 0 -0.583205 -1.855179 2.516339 14 1 0 0.758010 2.653110 1.746047 15 1 0 1.850159 2.634016 0.314609 16 1 0 2.679930 1.511631 -1.230328 17 16 0 -1.919107 0.225983 -0.759436 18 8 0 -2.050857 1.618303 -0.607827 19 8 0 -1.460856 -0.685082 -1.727831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470115 1.473665 0.000000 4 C 2.875914 2.526281 1.487023 0.000000 5 C 2.438364 2.831702 2.526108 1.473547 0.000000 6 C 1.458008 2.437282 2.875013 2.469790 1.347119 7 H 4.043587 2.701760 2.136805 3.485848 4.662295 8 H 1.088618 2.133508 3.470991 3.963105 3.394095 9 H 2.130059 1.090747 2.187969 3.498694 3.922364 10 C 3.675206 2.441874 1.343459 2.485508 3.779507 11 C 4.218609 3.780013 2.485855 1.343470 2.441520 12 H 3.442671 3.922036 3.497755 2.186809 1.090433 13 H 2.183406 3.392616 3.962382 3.471211 2.134342 14 H 4.879034 4.663845 3.486803 2.137895 2.703007 15 H 4.919293 4.219390 2.770707 2.141031 3.452286 16 H 4.600810 3.452484 2.141110 2.770577 4.218946 17 S 3.846020 3.893785 3.699608 3.444550 3.370705 18 O 4.853102 4.773421 4.162573 3.570719 3.704175 19 O 3.612079 3.459622 3.588365 3.897059 4.003647 6 7 8 9 10 6 C 0.000000 7 H 4.876446 0.000000 8 H 2.184473 4.763622 0.000000 9 H 3.441475 2.437105 2.492580 0.000000 10 C 4.217545 1.080192 4.572719 2.637921 0.000000 11 C 3.675000 4.021859 5.304984 4.658068 2.941768 12 H 2.131151 5.611611 4.307081 5.012633 4.656537 13 H 1.088836 5.935020 2.458331 4.305014 5.304087 14 H 4.045254 5.101868 5.937726 5.613954 4.021758 15 H 4.600600 3.722669 6.002387 4.923475 2.699714 16 H 4.918316 1.800902 5.560260 3.718180 1.080277 17 S 3.578284 5.023628 4.494296 4.568657 4.423413 18 O 4.341878 5.462307 5.648324 5.521818 4.710613 19 O 3.886587 4.455069 4.084456 3.828602 4.144435 11 12 13 14 15 11 C 0.000000 12 H 2.635973 0.000000 13 H 4.573187 2.495190 0.000000 14 H 1.080334 2.436713 4.766223 0.000000 15 H 1.080570 3.716518 5.560732 1.800603 0.000000 16 H 2.700051 4.921850 6.001747 3.722305 2.082089 17 S 4.040243 3.766905 4.104458 4.397197 4.599952 18 O 3.676907 3.806301 4.896886 3.808055 4.135273 19 O 4.702925 4.678782 4.489139 5.304217 5.113784 16 17 18 19 16 H 0.000000 17 S 4.798517 0.000000 18 O 4.772759 1.406733 0.000000 19 O 4.713720 1.406351 2.628326 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): 1.1967372 0.7807408 0.7157769 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 331.0422301334 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581395304E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141803 -0.000016464 0.000132745 2 6 0.000054316 -0.000022363 0.000073087 3 6 0.000091345 -0.000023252 0.000086074 4 6 0.000150886 -0.000024013 0.000129782 5 6 0.000277276 -0.000032428 0.000215477 6 6 0.000265411 -0.000043175 0.000214814 7 1 0.000002320 -0.000001268 0.000004645 8 1 0.000010050 -0.000000755 0.000010819 9 1 -0.000005284 0.000001591 0.000004908 10 6 0.000077930 -0.000026300 0.000071253 11 6 0.000098259 -0.000018659 0.000068881 12 1 0.000034299 -0.000005867 0.000019602 13 1 0.000032405 -0.000002603 0.000019428 14 1 0.000013270 -0.000001790 0.000006962 15 1 -0.000004739 -0.000005114 0.000004116 16 1 0.000009340 -0.000003276 0.000007399 17 16 -0.000614341 0.000089174 -0.000567719 18 8 -0.000206522 0.000009171 -0.000102053 19 8 -0.000428024 0.000127392 -0.000400221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614341 RMS 0.000162053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284936 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20354 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712733 -2.129263 0.781821 2 6 0 1.496808 -1.545628 -0.144761 3 6 0 1.725458 -0.090165 -0.176203 4 6 0 1.075893 0.721660 0.886921 5 6 0 0.224849 0.005820 1.853666 6 6 0 0.055005 -1.329755 1.808458 7 1 0 2.956331 -0.128334 -1.922487 8 1 0 0.542008 -3.204296 0.798105 9 1 0 1.990439 -2.129778 -0.922472 10 6 0 2.485178 0.451849 -1.142611 11 6 0 1.238987 2.051313 0.988609 12 1 0 -0.254815 0.616649 2.619061 13 1 0 -0.566955 -1.857258 2.529876 14 1 0 0.764791 2.652305 1.750873 15 1 0 1.849956 2.633942 0.314153 16 1 0 2.685323 1.510147 -1.225966 17 16 0 -1.929732 0.227341 -0.769317 18 8 0 -2.058289 1.619177 -0.611390 19 8 0 -1.475739 -0.680920 -1.742241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.470090 1.473650 0.000000 4 C 2.875882 2.526289 1.487019 0.000000 5 C 2.438332 2.831710 2.526145 1.473533 0.000000 6 C 1.458014 2.437306 2.875043 2.469767 1.347089 7 H 4.043604 2.701710 2.136823 3.485873 4.662437 8 H 1.088626 2.133499 3.470971 3.963086 3.394060 9 H 2.130059 1.090751 2.187957 3.498714 3.922376 10 C 3.675206 2.441822 1.343465 2.485535 3.779644 11 C 4.218640 3.780077 2.485833 1.343472 2.441484 12 H 3.442620 3.922032 3.497794 2.186806 1.090421 13 H 2.183411 3.392626 3.962403 3.471177 2.134308 14 H 4.879054 4.663896 3.486781 2.137893 2.702959 15 H 4.919361 4.219493 2.770687 2.141041 3.452260 16 H 4.600828 3.452438 2.141107 2.770607 4.219130 17 S 3.865519 3.908282 3.716586 3.467169 3.401666 18 O 4.865224 4.782516 4.174684 3.587976 3.727216 19 O 3.641153 3.483634 3.612358 3.923079 4.036602 6 7 8 9 10 6 C 0.000000 7 H 4.876582 0.000000 8 H 2.184466 4.763624 0.000000 9 H 3.441500 2.436956 2.492574 0.000000 10 C 4.217661 1.080187 4.572710 2.637806 0.000000 11 C 3.674994 4.021767 5.305044 4.658158 2.941663 12 H 2.131092 5.611783 4.307021 5.012632 4.656704 13 H 1.088824 5.935171 2.458321 4.305025 5.304210 14 H 4.045233 5.101801 5.937775 5.614028 4.021690 15 H 4.600618 3.722471 6.002496 4.923617 2.699481 16 H 4.918469 1.800890 5.560272 3.718067 1.080278 17 S 3.606751 5.032884 4.510260 4.576812 4.436348 18 O 4.360949 5.469844 5.658102 5.526630 4.721011 19 O 3.920667 4.470021 4.109999 3.845205 4.163122 11 12 13 14 15 11 C 0.000000 12 H 2.635921 0.000000 13 H 4.573167 2.495115 0.000000 14 H 1.080324 2.436646 4.766188 0.000000 15 H 1.080570 3.716468 5.560734 1.800579 0.000000 16 H 2.699831 4.922090 6.001922 3.722168 2.081518 17 S 4.056841 3.799738 4.133690 4.415004 4.609953 18 O 3.690362 3.833196 4.917035 3.823274 4.142554 19 O 4.721480 4.711188 4.523344 5.322801 5.126140 16 17 18 19 16 H 0.000000 17 S 4.811741 0.000000 18 O 4.784501 1.406654 0.000000 19 O 4.730935 1.406282 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950877 0.7732858 0.7102205 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 330.6220905608 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126428287096E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124063 -0.000011264 0.000121527 2 6 0.000037101 -0.000019263 0.000063399 3 6 0.000080568 -0.000021003 0.000079999 4 6 0.000140232 -0.000021367 0.000124105 5 6 0.000266647 -0.000029097 0.000206730 6 6 0.000252521 -0.000040768 0.000203577 7 1 0.000001759 -0.000000902 0.000004550 8 1 0.000008107 -0.000000076 0.000009810 9 1 -0.000007677 0.000002709 0.000004975 10 6 0.000072668 -0.000024092 0.000068295 11 6 0.000089472 -0.000016815 0.000063958 12 1 0.000034307 -0.000006227 0.000017899 13 1 0.000031875 -0.000002189 0.000017712 14 1 0.000012740 -0.000001690 0.000006299 15 1 -0.000006003 -0.000005582 0.000004526 16 1 0.000009255 -0.000003565 0.000007436 17 16 -0.000550424 0.000074598 -0.000527905 18 8 -0.000197965 0.000005375 -0.000100502 19 8 -0.000399247 0.000121221 -0.000376389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550424 RMS 0.000150161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010189706 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50864 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718698 -2.130241 0.787781 2 6 0 1.498655 -1.546298 -0.142063 3 6 0 1.729445 -0.091161 -0.172312 4 6 0 1.083103 0.720495 0.892899 5 6 0 0.238233 0.004011 1.864553 6 6 0 0.067526 -1.331420 1.819129 7 1 0 2.957724 -0.129441 -1.920441 8 1 0 0.546795 -3.205103 0.803511 9 1 0 1.987599 -2.129989 -0.923078 10 6 0 2.488813 0.450623 -1.139133 11 6 0 1.243350 2.050697 0.991915 12 1 0 -0.236762 0.614329 2.633245 13 1 0 -0.550254 -1.859324 2.543822 14 1 0 0.771607 2.651547 1.755797 15 1 0 1.849328 2.633948 0.313505 16 1 0 2.691055 1.508618 -1.221285 17 16 0 -1.939912 0.228594 -0.779109 18 8 0 -2.065924 1.619894 -0.615147 19 8 0 -1.490604 -0.676740 -1.756843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470068 1.473636 0.000000 4 C 2.875854 2.526297 1.487016 0.000000 5 C 2.438301 2.831718 2.526180 1.473521 0.000000 6 C 1.458019 2.437330 2.875075 2.469747 1.347063 7 H 4.043626 2.701666 2.136842 3.485897 4.662576 8 H 1.088635 2.133490 3.470954 3.963071 3.394028 9 H 2.130059 1.090755 2.187947 3.498734 3.922387 10 C 3.675210 2.441773 1.343471 2.485560 3.779775 11 C 4.218670 3.780140 2.485813 1.343474 2.441450 12 H 3.442572 3.922029 3.497833 2.186806 1.090411 13 H 2.183418 3.392638 3.962425 3.471148 2.134276 14 H 4.879073 4.663944 3.486762 2.137893 2.702917 15 H 4.919427 4.219594 2.770670 2.141052 3.452238 16 H 4.600852 3.452398 2.141105 2.770636 4.219309 17 S 3.884257 3.921711 3.732911 3.489440 3.432740 18 O 4.877073 4.791118 4.186722 3.605481 3.750884 19 O 3.669985 3.507038 3.636256 3.949349 4.070234 6 7 8 9 10 6 C 0.000000 7 H 4.876719 0.000000 8 H 2.184461 4.763632 0.000000 9 H 3.441525 2.436815 2.492569 0.000000 10 C 4.217775 1.080182 4.572705 2.637698 0.000000 11 C 3.674991 4.021679 5.305103 4.658244 2.941561 12 H 2.131035 5.611951 4.306965 5.012633 4.656866 13 H 1.088813 5.935322 2.458317 4.305038 5.304333 14 H 4.045215 5.101738 5.937822 5.614098 4.021627 15 H 4.600638 3.722281 6.002601 4.923754 2.699260 16 H 4.918622 1.800880 5.560289 3.717961 1.080279 17 S 3.635147 5.041594 4.525337 4.583556 4.448879 18 O 4.380361 5.477318 5.667405 5.530596 4.731532 19 O 3.955243 4.484855 4.135096 3.860698 4.181898 11 12 13 14 15 11 C 0.000000 12 H 2.635877 0.000000 13 H 4.573149 2.495041 0.000000 14 H 1.080314 2.436592 4.766157 0.000000 15 H 1.080570 3.716427 5.560738 1.800556 0.000000 16 H 2.699621 4.922323 6.002095 3.722041 2.080974 17 S 4.073051 3.833232 4.163223 4.432695 4.619294 18 O 3.703990 3.861223 4.937742 3.838915 4.149687 19 O 4.740157 4.744665 4.558342 5.341697 5.138301 16 17 18 19 16 H 0.000000 17 S 4.824918 0.000000 18 O 4.796732 1.406583 0.000000 19 O 4.748566 1.406226 2.628496 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): 1.1934695 0.7659875 0.7047663 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 330.2077740530 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218414766E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107987 -0.000006426 0.000111382 2 6 0.000022106 -0.000016525 0.000055090 3 6 0.000070708 -0.000019078 0.000074277 4 6 0.000129834 -0.000018944 0.000118432 5 6 0.000255655 -0.000025974 0.000197401 6 6 0.000239836 -0.000038682 0.000192005 7 1 0.000001253 -0.000000550 0.000004476 8 1 0.000006377 0.000000614 0.000008960 9 1 -0.000009794 0.000003841 0.000005318 10 6 0.000067572 -0.000022085 0.000065279 11 6 0.000080944 -0.000015256 0.000059091 12 1 0.000034217 -0.000006638 0.000015997 13 1 0.000031319 -0.000001798 0.000015892 14 1 0.000012186 -0.000001610 0.000005602 15 1 -0.000007204 -0.000006096 0.000005008 16 1 0.000009075 -0.000003939 0.000007409 17 16 -0.000488510 0.000060789 -0.000489812 18 8 -0.000190023 0.000002407 -0.000098477 19 8 -0.000373536 0.000115950 -0.000353333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489812 RMS 0.000138907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502207 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81374 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724257 -2.131119 0.793605 2 6 0 1.499889 -1.546855 -0.139637 3 6 0 1.733213 -0.092106 -0.168460 4 6 0 1.090297 0.719372 0.898955 5 6 0 0.251946 0.002213 1.875727 6 6 0 0.080212 -1.333051 1.830007 7 1 0 2.958950 -0.130535 -1.918392 8 1 0 0.550918 -3.205769 0.808627 9 1 0 1.983702 -2.130031 -0.924231 10 6 0 2.492429 0.449401 -1.135565 11 6 0 1.247558 2.050135 0.995207 12 1 0 -0.217968 0.611972 2.647965 13 1 0 -0.533123 -1.861381 2.558142 14 1 0 0.778423 2.650833 1.760799 15 1 0 1.848258 2.634030 0.312667 16 1 0 2.697105 1.507038 -1.216305 17 16 0 -1.949588 0.229746 -0.788788 18 8 0 -2.073785 1.620458 -0.619093 19 8 0 -1.505495 -0.672538 -1.771647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470048 1.473623 0.000000 4 C 2.875827 2.526306 1.487014 0.000000 5 C 2.438272 2.831725 2.526212 1.473510 0.000000 6 C 1.458024 2.437353 2.875105 2.469730 1.347039 7 H 4.043652 2.701627 2.136860 3.485921 4.662706 8 H 1.088644 2.133483 3.470940 3.963057 3.394000 9 H 2.130062 1.090760 2.187939 3.498753 3.922398 10 C 3.675216 2.441730 1.343476 2.485583 3.779896 11 C 4.218693 3.780195 2.485795 1.343475 2.441422 12 H 3.442527 3.922027 3.497869 2.186808 1.090403 13 H 2.183427 3.392651 3.962446 3.471121 2.134246 14 H 4.879085 4.663985 3.486744 2.137893 2.702883 15 H 4.919484 4.219684 2.770656 2.141064 3.452221 16 H 4.600876 3.452362 2.141104 2.770663 4.219474 17 S 3.902192 3.934030 3.748522 3.511283 3.463836 18 O 4.888670 4.799260 4.198712 3.623236 3.775165 19 O 3.698618 3.529903 3.660101 3.975885 4.104537 6 7 8 9 10 6 C 0.000000 7 H 4.876850 0.000000 8 H 2.184457 4.763646 0.000000 9 H 3.441551 2.436689 2.492565 0.000000 10 C 4.217883 1.080179 4.572704 2.637601 0.000000 11 C 3.674988 4.021596 5.305153 4.658319 2.941468 12 H 2.130982 5.612107 4.306913 5.012636 4.657014 13 H 1.088804 5.935466 2.458318 4.305055 5.304446 14 H 4.045198 5.101682 5.937860 5.614156 4.021572 15 H 4.600656 3.722107 6.002693 4.923874 2.699061 16 H 4.918765 1.800871 5.560308 3.717866 1.080281 17 S 3.663401 5.049708 4.539497 4.588862 4.460943 18 O 4.400115 5.484759 5.676260 5.533758 4.742196 19 O 3.990320 4.499619 4.159797 3.875164 4.200802 11 12 13 14 15 11 C 0.000000 12 H 2.635847 0.000000 13 H 4.573133 2.494969 0.000000 14 H 1.080305 2.436558 4.766129 0.000000 15 H 1.080571 3.716400 5.560742 1.800532 0.000000 16 H 2.699430 4.922538 6.002256 3.721929 2.080482 17 S 4.088789 3.867283 4.192985 4.450180 4.627896 18 O 3.717783 3.890343 4.958999 3.854951 4.156673 19 O 4.758963 4.779191 4.594119 5.360900 5.150283 16 17 18 19 16 H 0.000000 17 S 4.837975 0.000000 18 O 4.809462 1.406522 0.000000 19 O 4.766634 1.406182 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918920 0.7588492 0.6994167 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 329.7994758909 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954841462E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093448 -0.000001933 0.000102212 2 6 0.000009120 -0.000014117 0.000047996 3 6 0.000061722 -0.000017438 0.000068882 4 6 0.000119728 -0.000016711 0.000112800 5 6 0.000244440 -0.000023063 0.000187643 6 6 0.000227390 -0.000036891 0.000180189 7 1 0.000000800 -0.000000211 0.000004420 8 1 0.000004842 0.000001311 0.000008249 9 1 -0.000011656 0.000004982 0.000005894 10 6 0.000062645 -0.000020268 0.000062226 11 6 0.000072695 -0.000013971 0.000054296 12 1 0.000034039 -0.000007096 0.000013927 13 1 0.000030741 -0.000001429 0.000013992 14 1 0.000011619 -0.000001547 0.000004888 15 1 -0.000008346 -0.000006655 0.000005555 16 1 0.000008809 -0.000004383 0.000007325 17 16 -0.000429084 0.000047807 -0.000453709 18 8 -0.000182574 0.000000097 -0.000096057 19 8 -0.000350378 0.000111517 -0.000330730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453709 RMS 0.000128304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015260919 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11884 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729417 -2.131900 0.799298 2 6 0 1.500521 -1.547300 -0.137469 3 6 0 1.736760 -0.093000 -0.164649 4 6 0 1.097461 0.718289 0.905077 5 6 0 0.265968 0.000425 1.887163 6 6 0 0.093050 -1.334652 1.841068 7 1 0 2.960011 -0.131620 -1.916337 8 1 0 0.554392 -3.206297 0.813472 9 1 0 1.978778 -2.129907 -0.925890 10 6 0 2.496016 0.448179 -1.131911 11 6 0 1.251587 2.049624 0.998473 12 1 0 -0.198462 0.609577 2.663179 13 1 0 -0.515584 -1.863434 2.572799 14 1 0 0.785205 2.650164 1.765859 15 1 0 1.846724 2.634183 0.311640 16 1 0 2.703455 1.505401 -1.211042 17 16 0 -1.958706 0.230800 -0.798332 18 8 0 -2.081892 1.620878 -0.623225 19 8 0 -1.520449 -0.668310 -1.786657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470029 1.473612 0.000000 4 C 2.875799 2.526312 1.487013 0.000000 5 C 2.438246 2.831732 2.526240 1.473501 0.000000 6 C 1.458030 2.437377 2.875132 2.469714 1.347017 7 H 4.043679 2.701597 2.136877 3.485945 4.662823 8 H 1.088653 2.133477 3.470927 3.963041 3.393975 9 H 2.130066 1.090765 2.187933 3.498768 3.922410 10 C 3.675221 2.441692 1.343481 2.485605 3.780001 11 C 4.218705 3.780237 2.485777 1.343477 2.441400 12 H 3.442485 3.922026 3.497901 2.186815 1.090396 13 H 2.183439 3.392665 3.962463 3.471096 2.134219 14 H 4.879086 4.664015 3.486727 2.137894 2.702857 15 H 4.919525 4.219757 2.770645 2.141077 3.452209 16 H 4.600897 3.452331 2.141104 2.770689 4.219617 17 S 3.919283 3.945204 3.763359 3.532620 3.494873 18 O 4.900038 4.806974 4.210674 3.641245 3.800048 19 O 3.727084 3.552282 3.683925 4.002692 4.139498 6 7 8 9 10 6 C 0.000000 7 H 4.876971 0.000000 8 H 2.184456 4.763664 0.000000 9 H 3.441578 2.436586 2.492563 0.000000 10 C 4.217978 1.080177 4.572703 2.637519 0.000000 11 C 3.674983 4.021524 5.305188 4.658375 2.941389 12 H 2.130932 5.612245 4.306867 5.012640 4.657142 13 H 1.088796 5.935594 2.458325 4.305076 5.304542 14 H 4.045181 5.101634 5.937882 5.614197 4.021528 15 H 4.600671 3.721956 6.002763 4.923969 2.698895 16 H 4.918891 1.800861 5.560326 3.717786 1.080283 17 S 3.691446 5.057179 4.552715 4.592711 4.472481 18 O 4.420211 5.492192 5.684691 5.536157 4.753024 19 O 4.025889 4.514352 4.184138 3.888673 4.219862 11 12 13 14 15 11 C 0.000000 12 H 2.635834 0.000000 13 H 4.573120 2.494899 0.000000 14 H 1.080297 2.436550 4.766106 0.000000 15 H 1.080573 3.716390 5.560747 1.800509 0.000000 16 H 2.699269 4.922723 6.002392 3.721841 2.080071 17 S 4.103975 3.901793 4.222907 4.467375 4.635686 18 O 3.731730 3.920521 4.980796 3.871356 4.163507 19 O 4.777896 4.814736 4.630652 5.380397 5.162089 16 17 18 19 16 H 0.000000 17 S 4.850843 0.000000 18 O 4.822697 1.406468 0.000000 19 O 4.785155 1.406149 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903650 0.7518743 0.6941739 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 329.3974301769 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640521020E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080336 0.000002233 0.000093925 2 6 -0.000002049 -0.000011998 0.000041967 3 6 0.000053548 -0.000016058 0.000063799 4 6 0.000109969 -0.000014657 0.000107263 5 6 0.000233139 -0.000020357 0.000177595 6 6 0.000215256 -0.000035382 0.000168256 7 1 0.000000396 0.000000114 0.000004376 8 1 0.000003481 0.000002012 0.000007662 9 1 -0.000013283 0.000006122 0.000006664 10 6 0.000057904 -0.000018619 0.000059159 11 6 0.000064759 -0.000012954 0.000049598 12 1 0.000033791 -0.000007594 0.000011716 13 1 0.000030148 -0.000001081 0.000012031 14 1 0.000011045 -0.000001497 0.000004163 15 1 -0.000009433 -0.000007257 0.000006161 16 1 0.000008469 -0.000004887 0.000007197 17 16 -0.000372664 0.000035740 -0.000419879 18 8 -0.000175493 -0.000001732 -0.000093317 19 8 -0.000329317 0.000107853 -0.000308334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419879 RMS 0.000118377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510409 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42393 # 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 0.734181 -2.132585 0.804863 2 6 0 1.500567 -1.547635 -0.135541 3 6 0 1.740085 -0.093849 -0.160879 4 6 0 1.104583 0.717245 0.911254 5 6 0 0.280283 -0.001359 1.898836 6 6 0 0.106027 -1.336226 1.852293 7 1 0 2.960910 -0.132703 -1.914274 8 1 0 0.557227 -3.206688 0.818059 9 1 0 1.972859 -2.129616 -0.928019 10 6 0 2.499571 0.446951 -1.128178 11 6 0 1.255411 2.049162 1.001703 12 1 0 -0.178269 0.607138 2.678843 13 1 0 -0.497653 -1.865491 2.587759 14 1 0 0.791917 2.649534 1.770957 15 1 0 1.844703 2.634403 0.310422 16 1 0 2.710083 1.503701 -1.205514 17 16 0 -1.967221 0.231765 -0.807725 18 8 0 -2.090264 1.621159 -0.627537 19 8 0 -1.535492 -0.664054 -1.801863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470010 1.473603 0.000000 4 C 2.875769 2.526314 1.487012 0.000000 5 C 2.438221 2.831740 2.526262 1.473492 0.000000 6 C 1.458037 2.437400 2.875153 2.469698 1.346997 7 H 4.043706 2.701578 2.136894 3.485968 4.662920 8 H 1.088662 2.133472 3.470914 3.963021 3.393952 9 H 2.130073 1.090771 2.187929 3.498777 3.922422 10 C 3.675222 2.441661 1.343484 2.485625 3.780084 11 C 4.218700 3.780261 2.485759 1.343478 2.441385 12 H 3.442448 3.922027 3.497926 2.186825 1.090390 13 H 2.183454 3.392680 3.962474 3.471073 2.134194 14 H 4.879071 4.664027 3.486712 2.137894 2.702842 15 H 4.919543 4.219805 2.770636 2.141091 3.452204 16 H 4.600911 3.452306 2.141103 2.770713 4.219730 17 S 3.935500 3.955205 3.777374 3.553386 3.525775 18 O 4.911197 4.814290 4.222630 3.659506 3.825522 19 O 3.755398 3.574212 3.707744 4.029762 4.175090 6 7 8 9 10 6 C 0.000000 7 H 4.877074 0.000000 8 H 2.184456 4.763688 0.000000 9 H 3.441607 2.436515 2.492566 0.000000 10 C 4.218054 1.080176 4.572703 2.637458 0.000000 11 C 3.674974 4.021465 5.305200 4.658405 2.941327 12 H 2.130886 5.612355 4.306825 5.012646 4.657241 13 H 1.088789 5.935698 2.458337 4.305100 5.304613 14 H 4.045163 5.101598 5.937881 5.614211 4.021497 15 H 4.600679 3.721836 6.002802 4.924026 2.698772 16 H 4.918991 1.800853 5.560342 3.717726 1.080285 17 S 3.719227 5.063967 4.564972 4.595086 4.483439 18 O 4.440651 5.499644 5.692721 5.537831 4.764031 19 O 4.061927 4.529084 4.208141 3.901282 4.239093 11 12 13 14 15 11 C 0.000000 12 H 2.635843 0.000000 13 H 4.573107 2.494834 0.000000 14 H 1.080290 2.436575 4.766089 0.000000 15 H 1.080574 3.716400 5.560749 1.800486 0.000000 16 H 2.699149 4.922868 6.002495 3.721784 2.079768 17 S 4.118533 3.936674 4.252930 4.484200 4.642595 18 O 3.745818 3.951722 5.003125 3.888097 4.170180 19 O 4.796942 4.851258 4.667905 5.400161 5.173711 16 17 18 19 16 H 0.000000 17 S 4.863459 0.000000 18 O 4.836444 1.406423 0.000000 19 O 4.804133 1.406127 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888983 0.7450661 0.6890400 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 329.0019188247 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278354565E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068545 0.000006095 0.000086463 2 6 -0.000011587 -0.000010140 0.000036857 3 6 0.000046134 -0.000014913 0.000059005 4 6 0.000100588 -0.000012759 0.000101867 5 6 0.000221885 -0.000017849 0.000167395 6 6 0.000203516 -0.000034140 0.000156314 7 1 0.000000037 0.000000424 0.000004343 8 1 0.000002284 0.000002713 0.000007186 9 1 -0.000014696 0.000007256 0.000007598 10 6 0.000053362 -0.000017121 0.000056109 11 6 0.000057170 -0.000012195 0.000045027 12 1 0.000033492 -0.000008128 0.000009395 13 1 0.000029553 -0.000000758 0.000010032 14 1 0.000010469 -0.000001459 0.000003436 15 1 -0.000010465 -0.000007901 0.000006824 16 1 0.000008073 -0.000005441 0.000007030 17 16 -0.000319742 0.000024730 -0.000388574 18 8 -0.000168669 -0.000003276 -0.000090321 19 8 -0.000309949 0.000104863 -0.000285986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388574 RMS 0.000109149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022295693 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72903 # 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 0.738554 -2.133177 0.810304 2 6 0 1.500037 -1.547862 -0.133842 3 6 0 1.743187 -0.094653 -0.157152 4 6 0 1.111647 0.716235 0.917474 5 6 0 0.294875 -0.003144 1.910720 6 6 0 0.119134 -1.337780 1.863659 7 1 0 2.961650 -0.133788 -1.912203 8 1 0 0.559435 -3.206945 0.822401 9 1 0 1.965971 -2.129157 -0.930583 10 6 0 2.503085 0.445712 -1.124372 11 6 0 1.259006 2.048743 1.004886 12 1 0 -0.157413 0.604650 2.694915 13 1 0 -0.479347 -1.867557 2.602986 14 1 0 0.798525 2.648941 1.776075 15 1 0 1.842170 2.634684 0.309014 16 1 0 2.716972 1.501929 -1.199739 17 16 0 -1.975095 0.232647 -0.816955 18 8 0 -2.098915 1.621311 -0.632023 19 8 0 -1.550636 -0.659772 -1.817245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469988 1.473595 0.000000 4 C 2.875732 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875167 2.469681 1.346979 7 H 4.043731 2.701571 2.136911 3.485989 4.662992 8 H 1.088672 2.133469 3.470901 3.962994 3.393932 9 H 2.130084 1.090777 2.187929 3.498777 3.922435 10 C 3.675216 2.441638 1.343486 2.485643 3.780139 11 C 4.218672 3.780260 2.485742 1.343478 2.441378 12 H 3.442414 3.922029 3.497941 2.186838 1.090385 13 H 2.183471 3.392697 3.962475 3.471051 2.134172 14 H 4.879034 4.664017 3.486698 2.137894 2.702841 15 H 4.919529 4.219819 2.770630 2.141106 3.452205 16 H 4.600914 3.452288 2.141103 2.770736 4.219805 17 S 3.950821 3.964013 3.790526 3.573525 3.556483 18 O 4.922166 4.821234 4.234594 3.678017 3.851574 19 O 3.783560 3.595713 3.731560 4.057072 4.211270 6 7 8 9 10 6 C 0.000000 7 H 4.877153 0.000000 8 H 2.184459 4.763716 0.000000 9 H 3.441638 2.436483 2.492574 0.000000 10 C 4.218103 1.080175 4.572702 2.637422 0.000000 11 C 3.674961 4.021423 5.305182 4.658400 2.941289 12 H 2.130844 5.612431 4.306789 5.012654 4.657303 13 H 1.088783 5.935768 2.458355 4.305128 5.304650 14 H 4.045143 5.101576 5.937850 5.614191 4.021484 15 H 4.600679 3.721757 6.002800 4.924034 2.698704 16 H 4.919056 1.800845 5.560352 3.717691 1.080288 17 S 3.746696 5.070039 4.576256 4.595980 4.493773 18 O 4.461433 5.507136 5.700371 5.538813 4.775232 19 O 4.098400 4.543831 4.231810 3.913028 4.258500 11 12 13 14 15 11 C 0.000000 12 H 2.635877 0.000000 13 H 4.573096 2.494775 0.000000 14 H 1.080283 2.436640 4.766078 0.000000 15 H 1.080576 3.716436 5.560749 1.800463 0.000000 16 H 2.699082 4.922960 6.002550 3.721766 2.079603 17 S 4.132399 3.971850 4.283003 4.500584 4.648559 18 O 3.760026 3.983911 5.025980 3.905140 4.176676 19 O 4.816074 4.888704 4.705830 5.420156 5.185128 16 17 18 19 16 H 0.000000 17 S 4.875766 0.000000 18 O 4.850703 1.406385 0.000000 19 O 4.823561 1.406114 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875019 0.7384274 0.6840167 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 328.6132655627 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871207370E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057991 0.000009668 0.000079756 2 6 -0.000019670 -0.000008521 0.000032556 3 6 0.000039444 -0.000013975 0.000054494 4 6 0.000091628 -0.000010997 0.000096665 5 6 0.000210816 -0.000015530 0.000157174 6 6 0.000192235 -0.000033147 0.000144475 7 1 -0.000000282 0.000000722 0.000004315 8 1 0.000001238 0.000003414 0.000006809 9 1 -0.000015914 0.000008379 0.000008665 10 6 0.000049033 -0.000015755 0.000053100 11 6 0.000049968 -0.000011688 0.000040614 12 1 0.000033154 -0.000008698 0.000006987 13 1 0.000028966 -0.000000457 0.000008011 14 1 0.000009899 -0.000001433 0.000002714 15 1 -0.000011448 -0.000008589 0.000007541 16 1 0.000007623 -0.000006037 0.000006834 17 16 -0.000270764 0.000014949 -0.000359976 18 8 -0.000162002 -0.000004729 -0.000087129 19 8 -0.000291914 0.000102424 -0.000263606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359976 RMS 0.000100636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026663980 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03413 # 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 0.742541 -2.133680 0.815621 2 6 0 1.498943 -1.547983 -0.132357 3 6 0 1.746064 -0.095418 -0.153470 4 6 0 1.118641 0.715257 0.923727 5 6 0 0.309731 -0.004935 1.922792 6 6 0 0.132362 -1.339318 1.875147 7 1 0 2.962232 -0.134879 -1.910123 8 1 0 0.561027 -3.207069 0.826511 9 1 0 1.958142 -2.128528 -0.933551 10 6 0 2.506552 0.444459 -1.120501 11 6 0 1.262347 2.048364 1.008013 12 1 0 -0.135914 0.602103 2.711358 13 1 0 -0.460679 -1.869644 2.618446 14 1 0 0.804995 2.648380 1.781195 15 1 0 1.839100 2.635022 0.307414 16 1 0 2.724101 1.500081 -1.193734 17 16 0 -1.982304 0.233459 -0.826020 18 8 0 -2.107852 1.621343 -0.636674 19 8 0 -1.565882 -0.655470 -1.832770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875688 2.526301 1.487013 0.000000 5 C 2.438178 2.831760 2.526283 1.473480 0.000000 6 C 1.458055 2.437449 2.875171 2.469661 1.346963 7 H 4.043750 2.701579 2.136926 3.486010 4.663034 8 H 1.088682 2.133467 3.470886 3.962956 3.393913 9 H 2.130098 1.090783 2.187931 3.498765 3.922449 10 C 3.675201 2.441624 1.343487 2.485658 3.780160 11 C 4.218615 3.780230 2.485724 1.343477 2.441380 12 H 3.442385 3.922034 3.497945 2.186856 1.090381 13 H 2.183491 3.392714 3.962463 3.471028 2.134152 14 H 4.878969 4.663980 3.486684 2.137894 2.702854 15 H 4.919475 4.219791 2.770626 2.141121 3.452215 16 H 4.600902 3.452278 2.141102 2.770756 4.219833 17 S 3.965238 3.971623 3.802790 3.592994 3.586951 18 O 4.932961 4.827829 4.246578 3.696769 3.878189 19 O 3.811549 3.616786 3.755356 4.084585 4.247984 6 7 8 9 10 6 C 0.000000 7 H 4.877202 0.000000 8 H 2.184464 4.763749 0.000000 9 H 3.441672 2.436499 2.492589 0.000000 10 C 4.218121 1.080176 4.572699 2.637417 0.000000 11 C 3.674939 4.021402 5.305127 4.658351 2.941280 12 H 2.130807 5.612463 4.306759 5.012663 4.657319 13 H 1.088778 5.935796 2.458378 4.305160 5.304645 14 H 4.045121 5.101571 5.937780 5.614129 4.021493 15 H 4.600665 3.721726 6.002746 4.923980 2.698703 16 H 4.919077 1.800837 5.560353 3.717686 1.080290 17 S 3.773823 5.075371 4.586570 4.595395 4.503451 18 O 4.482557 5.514684 5.707660 5.539131 4.786634 19 O 4.135255 4.558598 4.255136 3.923932 4.278071 11 12 13 14 15 11 C 0.000000 12 H 2.635942 0.000000 13 H 4.573085 2.494722 0.000000 14 H 1.080278 2.436752 4.766074 0.000000 15 H 1.080578 3.716502 5.560743 1.800439 0.000000 16 H 2.699079 4.922986 6.002548 3.721795 2.079606 17 S 4.145518 4.007255 4.313088 4.516464 4.653526 18 O 3.774332 4.017052 5.049354 3.922445 4.182975 19 O 4.835251 4.927007 4.744367 5.440333 5.196309 16 17 18 19 16 H 0.000000 17 S 4.887718 0.000000 18 O 4.865469 1.406355 0.000000 19 O 4.843420 1.406111 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861857 0.7319604 0.6791053 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 328.2318213321 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421893497E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048594 0.000012976 0.000073753 2 6 -0.000026457 -0.000007115 0.000028957 3 6 0.000033422 -0.000013221 0.000050245 4 6 0.000083127 -0.000009354 0.000091700 5 6 0.000200028 -0.000013392 0.000147032 6 6 0.000181485 -0.000032392 0.000132836 7 1 -0.000000562 0.000001006 0.000004295 8 1 0.000000329 0.000004111 0.000006521 9 1 -0.000016958 0.000009489 0.000009846 10 6 0.000044916 -0.000014511 0.000050154 11 6 0.000043181 -0.000011424 0.000036386 12 1 0.000032794 -0.000009296 0.000004514 13 1 0.000028396 -0.000000177 0.000005983 14 1 0.000009342 -0.000001416 0.000002007 15 1 -0.000012382 -0.000009319 0.000008312 16 1 0.000007135 -0.000006663 0.000006617 17 16 -0.000226120 0.000006578 -0.000334104 18 8 -0.000155399 -0.000006235 -0.000083799 19 8 -0.000274870 0.000100354 -0.000241256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334104 RMS 0.000092835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031745805 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33923 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746151 -2.134097 0.820818 2 6 0 1.497298 -1.547999 -0.131077 3 6 0 1.748716 -0.096144 -0.149836 4 6 0 1.125555 0.714306 0.930002 5 6 0 0.324840 -0.006740 1.935030 6 6 0 0.145707 -1.340849 1.886736 7 1 0 2.962656 -0.135979 -1.908038 8 1 0 0.562018 -3.207063 0.830400 9 1 0 1.949394 -2.127728 -0.936896 10 6 0 2.509966 0.443187 -1.116570 11 6 0 1.265411 2.048019 1.011074 12 1 0 -0.113790 0.599491 2.728133 13 1 0 -0.441656 -1.871761 2.634110 14 1 0 0.811294 2.647845 1.786302 15 1 0 1.835468 2.635409 0.305623 16 1 0 2.731450 1.498149 -1.187514 17 16 0 -1.988835 0.234214 -0.834921 18 8 0 -2.117079 1.621264 -0.641481 19 8 0 -1.581217 -0.651154 -1.848395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469931 1.473582 0.000000 4 C 2.875633 2.526283 1.487014 0.000000 5 C 2.438159 2.831773 2.526279 1.473476 0.000000 6 C 1.458066 2.437474 2.875162 2.469636 1.346948 7 H 4.043764 2.701603 2.136939 3.486029 4.663041 8 H 1.088693 2.133467 3.470869 3.962906 3.393895 9 H 2.130116 1.090789 2.187937 3.498739 3.922465 10 C 3.675175 2.441621 1.343486 2.485670 3.780142 11 C 4.218522 3.780162 2.485706 1.343475 2.441394 12 H 3.442361 3.922040 3.497934 2.186877 1.090378 13 H 2.183514 3.392731 3.962436 3.471004 2.134135 14 H 4.878870 4.663910 3.486670 2.137893 2.702884 15 H 4.919373 4.219712 2.770623 2.141137 3.452234 16 H 4.600872 3.452275 2.141100 2.770773 4.219804 17 S 3.978758 3.978040 3.814153 3.611768 3.617151 18 O 4.943595 4.834093 4.258588 3.715751 3.905352 19 O 3.839331 3.637412 3.779099 4.112248 4.285164 6 7 8 9 10 6 C 0.000000 7 H 4.877215 0.000000 8 H 2.184471 4.763786 0.000000 9 H 3.441710 2.436572 2.492611 0.000000 10 C 4.218098 1.080178 4.572693 2.637448 0.000000 11 C 3.674908 4.021406 5.305025 4.658250 2.941305 12 H 2.130776 5.612443 4.306734 5.012673 4.657281 13 H 1.088775 5.935772 2.458406 4.305197 5.304588 14 H 4.045093 5.101586 5.937662 5.614017 4.021525 15 H 4.600635 3.721752 6.002628 4.923851 2.698781 16 H 4.919044 1.800829 5.560344 3.717715 1.080293 17 S 3.800593 5.079950 4.595926 4.593346 4.512450 18 O 4.504020 5.522298 5.714607 5.538810 4.798241 19 O 4.172427 4.573374 4.278092 3.933996 4.297782 11 12 13 14 15 11 C 0.000000 12 H 2.636043 0.000000 13 H 4.573073 2.494679 0.000000 14 H 1.080274 2.436921 4.766078 0.000000 15 H 1.080580 3.716601 5.560731 1.800416 0.000000 16 H 2.699151 4.922933 6.002475 3.721879 2.079808 17 S 4.157849 4.042842 4.343164 4.531793 4.657454 18 O 3.788707 4.051109 5.073239 3.939971 4.189049 19 O 4.854420 4.966091 4.783443 5.460634 5.207210 16 17 18 19 16 H 0.000000 17 S 4.899280 0.000000 18 O 4.880732 1.406332 0.000000 19 O 4.863679 1.406115 2.628245 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): 1.1849592 0.7256665 0.6743062 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 327.8579442370 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130933142299E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040279 0.000016039 0.000068409 2 6 -0.000032095 -0.000005900 0.000025969 3 6 0.000028028 -0.000012637 0.000046259 4 6 0.000075089 -0.000007814 0.000086996 5 6 0.000189608 -0.000011417 0.000137053 6 6 0.000171307 -0.000031860 0.000121469 7 1 -0.000000810 0.000001279 0.000004278 8 1 -0.000000452 0.000004804 0.000006313 9 1 -0.000017849 0.000010586 0.000011121 10 6 0.000041016 -0.000013369 0.000047283 11 6 0.000036855 -0.000011394 0.000032382 12 1 0.000032420 -0.000009920 0.000001994 13 1 0.000027854 0.000000085 0.000003957 14 1 0.000008806 -0.000001407 0.000001321 15 1 -0.000013271 -0.000010094 0.000009135 16 1 0.000006617 -0.000007314 0.000006385 17 16 -0.000186087 -0.000000212 -0.000310886 18 8 -0.000148791 -0.000007926 -0.000080394 19 8 -0.000258525 0.000098469 -0.000219045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310886 RMS 0.000085725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037573438 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64432 # 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 0.749391 -2.134432 0.825896 2 6 0 1.495113 -1.547911 -0.129992 3 6 0 1.751141 -0.096836 -0.146254 4 6 0 1.132377 0.713377 0.936290 5 6 0 0.340194 -0.008566 1.947412 6 6 0 0.159165 -1.342380 1.898410 7 1 0 2.962922 -0.137092 -1.905949 8 1 0 0.562424 -3.206929 0.834081 9 1 0 1.939752 -2.126754 -0.940590 10 6 0 2.513318 0.441893 -1.112588 11 6 0 1.268178 2.047702 1.014065 12 1 0 -0.091056 0.596802 2.745203 13 1 0 -0.422282 -1.873920 2.649947 14 1 0 0.817393 2.647329 1.791384 15 1 0 1.831252 2.635840 0.303643 16 1 0 2.739001 1.496128 -1.181096 17 16 0 -1.994693 0.234930 -0.843669 18 8 0 -2.126594 1.621085 -0.646435 19 8 0 -1.596614 -0.646837 -1.864066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438144 2.831789 2.526262 1.473473 0.000000 6 C 1.458080 2.437502 2.875138 2.469606 1.346934 7 H 4.043768 2.701647 2.136951 3.486046 4.663005 8 H 1.088703 2.133469 3.470848 3.962839 3.393879 9 H 2.130138 1.090794 2.187947 3.498697 3.922482 10 C 3.675134 2.441630 1.343482 2.485680 3.780077 11 C 4.218387 3.780052 2.485686 1.343471 2.441420 12 H 3.442343 3.922049 3.497906 2.186903 1.090375 13 H 2.183540 3.392749 3.962390 3.470978 2.134120 14 H 4.878732 4.663800 3.486656 2.137890 2.702933 15 H 4.919213 4.219573 2.770621 2.141152 3.452262 16 H 4.600818 3.452281 2.141098 2.770787 4.219709 17 S 3.991406 3.983290 3.824621 3.629840 3.647071 18 O 4.954084 4.840042 4.270627 3.734949 3.933046 19 O 3.866856 3.657558 3.802742 4.139997 4.322729 6 7 8 9 10 6 C 0.000000 7 H 4.877184 0.000000 8 H 2.184480 4.763828 0.000000 9 H 3.441751 2.436710 2.492643 0.000000 10 C 4.218030 1.080180 4.572681 2.637520 0.000000 11 C 3.674865 4.021438 5.304868 4.658087 2.941368 12 H 2.130750 5.612361 4.306715 5.012685 4.657179 13 H 1.088772 5.935686 2.458440 4.305239 5.304471 14 H 4.045059 5.101624 5.937489 5.613844 4.021587 15 H 4.600586 3.721844 6.002436 4.923636 2.698949 16 H 4.918946 1.800822 5.560321 3.717784 1.080295 17 S 3.827011 5.083776 4.604355 4.589858 4.520764 18 O 4.525821 5.529985 5.721229 5.537869 4.810049 19 O 4.209842 4.588133 4.300642 3.943203 4.317592 11 12 13 14 15 11 C 0.000000 12 H 2.636184 0.000000 13 H 4.573061 2.494645 0.000000 14 H 1.080270 2.437153 4.766091 0.000000 15 H 1.080582 3.716740 5.560710 1.800392 0.000000 16 H 2.699312 4.922787 6.002318 3.722025 2.080241 17 S 4.169369 4.078577 4.373223 4.546537 4.660316 18 O 3.803122 4.086047 5.097634 3.957676 4.194868 19 O 4.873522 5.005868 4.822977 5.480993 5.217777 16 17 18 19 16 H 0.000000 17 S 4.910431 0.000000 18 O 4.896477 1.406316 0.000000 19 O 4.884292 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838317 0.7195454 0.6696185 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 327.4919675037 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Extra\Exo TS IRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407556257E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032979 0.000018882 0.000063669 2 6 -0.000036696 -0.000004877 0.000023536 3 6 0.000023217 -0.000012192 0.000042508 4 6 0.000067537 -0.000006375 0.000082579 5 6 0.000179608 -0.000009596 0.000127283 6 6 0.000161711 -0.000031534 0.000110426 7 1 -0.000001029 0.000001543 0.000004268 8 1 -0.000001118 0.000005491 0.000006174 9 1 -0.000018606 0.000011670 0.000012476 10 6 0.000037325 -0.000012311 0.000044499 11 6 0.000031008 -0.000011578 0.000028619 12 1 0.000032035 -0.000010554 -0.000000536 13 1 0.000027342 0.000000333 0.000001938 14 1 0.000008303 -0.000001407 0.000000667 15 1 -0.000014115 -0.000010909 0.000010007 16 1 0.000006070 -0.000007985 0.000006138 17 16 -0.000150828 -0.000005277 -0.000290105 18 8 -0.000142125 -0.000009855 -0.000076960 19 8 -0.000242619 0.000096532 -0.000197187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290105 RMS 0.000079266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044140436 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94942 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94942 2 -0.02263 -14.64432 3 -0.02258 -14.33923 4 -0.02252 -14.03413 5 -0.02246 -13.72903 6 -0.02240 -13.42393 7 -0.02233 -13.11884 8 -0.02226 -12.81374 9 -0.02218 -12.50864 10 -0.02209 -12.20354 11 -0.02200 -11.89843 12 -0.02191 -11.59333 13 -0.02180 -11.28823 14 -0.02169 -10.98313 15 -0.02157 -10.67804 16 -0.02144 -10.37294 17 -0.02131 -10.06784 18 -0.02116 -9.76274 19 -0.02100 -9.45764 20 -0.02083 -9.15253 21 -0.02064 -8.84743 22 -0.02044 -8.54232 23 -0.02022 -8.23721 24 -0.01998 -7.93210 25 -0.01972 -7.62700 26 -0.01944 -7.32189 27 -0.01913 -7.01679 28 -0.01880 -6.71170 29 -0.01843 -6.40661 30 -0.01803 -6.10152 31 -0.01759 -5.79645 32 -0.01712 -5.49137 33 -0.01659 -5.18629 34 -0.01602 -4.88121 35 -0.01540 -4.57612 36 -0.01471 -4.27102 37 -0.01396 -3.96592 38 -0.01314 -3.66081 39 -0.01224 -3.35570 40 -0.01126 -3.05058 41 -0.01020 -2.74547 42 -0.00906 -2.44037 43 -0.00783 -2.13527 44 -0.00654 -1.83018 45 -0.00518 -1.52510 46 -0.00380 -1.22005 47 -0.00246 -0.91501 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61011 53 -0.00469 0.91519 54 -0.00846 1.22027 55 -0.01299 1.52534 56 -0.01785 1.83038 57 -0.02261 2.13532 58 -0.02691 2.44001 59 -0.03054 2.74432 60 -0.03346 3.04842 61 -0.03574 3.35256 62 -0.03745 3.65640 63 -0.03870 3.95974 64 -0.03964 4.26329 65 -0.04035 4.56735 66 -0.04090 4.87173 67 -0.04131 5.17634 68 -0.04161 5.48111 69 -0.04179 5.78579 70 -0.04188 6.08688 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749391 -2.134432 0.825896 2 6 0 1.495113 -1.547911 -0.129992 3 6 0 1.751141 -0.096836 -0.146254 4 6 0 1.132377 0.713377 0.936290 5 6 0 0.340194 -0.008566 1.947412 6 6 0 0.159165 -1.342380 1.898410 7 1 0 2.962922 -0.137092 -1.905949 8 1 0 0.562424 -3.206929 0.834081 9 1 0 1.939752 -2.126754 -0.940590 10 6 0 2.513318 0.441893 -1.112588 11 6 0 1.268178 2.047702 1.014065 12 1 0 -0.091056 0.596802 2.745203 13 1 0 -0.422282 -1.873920 2.649947 14 1 0 0.817393 2.647329 1.791384 15 1 0 1.831252 2.635840 0.303643 16 1 0 2.739001 1.496128 -1.181096 17 16 0 -1.994693 0.234930 -0.843669 18 8 0 -2.126594 1.621085 -0.646435 19 8 0 -1.596614 -0.646837 -1.864066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438144 2.831789 2.526262 1.473473 0.000000 6 C 1.458080 2.437502 2.875138 2.469606 1.346934 7 H 4.043768 2.701647 2.136951 3.486046 4.663005 8 H 1.088703 2.133469 3.470848 3.962839 3.393879 9 H 2.130138 1.090794 2.187947 3.498697 3.922482 10 C 3.675134 2.441630 1.343482 2.485680 3.780077 11 C 4.218387 3.780052 2.485686 1.343471 2.441420 12 H 3.442343 3.922049 3.497906 2.186903 1.090375 13 H 2.183540 3.392749 3.962390 3.470978 2.134120 14 H 4.878732 4.663800 3.486656 2.137890 2.702933 15 H 4.919213 4.219573 2.770621 2.141152 3.452262 16 H 4.600818 3.452281 2.141098 2.770787 4.219709 17 S 3.991406 3.983290 3.824621 3.629840 3.647071 18 O 4.954084 4.840042 4.270627 3.734949 3.933046 19 O 3.866856 3.657558 3.802742 4.139997 4.322729 6 7 8 9 10 6 C 0.000000 7 H 4.877184 0.000000 8 H 2.184480 4.763828 0.000000 9 H 3.441751 2.436710 2.492643 0.000000 10 C 4.218030 1.080180 4.572681 2.637520 0.000000 11 C 3.674865 4.021438 5.304868 4.658087 2.941368 12 H 2.130750 5.612361 4.306715 5.012685 4.657179 13 H 1.088772 5.935686 2.458440 4.305239 5.304471 14 H 4.045059 5.101624 5.937489 5.613844 4.021587 15 H 4.600586 3.721844 6.002436 4.923636 2.698949 16 H 4.918946 1.800822 5.560321 3.717784 1.080295 17 S 3.827011 5.083776 4.604355 4.589858 4.520764 18 O 4.525821 5.529985 5.721229 5.537869 4.810049 19 O 4.209842 4.588133 4.300642 3.943203 4.317592 11 12 13 14 15 11 C 0.000000 12 H 2.636184 0.000000 13 H 4.573061 2.494645 0.000000 14 H 1.080270 2.437153 4.766091 0.000000 15 H 1.080582 3.716740 5.560710 1.800392 0.000000 16 H 2.699312 4.922787 6.002318 3.722025 2.080241 17 S 4.169369 4.078577 4.373223 4.546537 4.660316 18 O 3.803122 4.086047 5.097634 3.957676 4.194868 19 O 4.873522 5.005868 4.822977 5.480993 5.217777 16 17 18 19 16 H 0.000000 17 S 4.910431 0.000000 18 O 4.896477 1.406316 0.000000 19 O 4.884292 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838317 0.7195454 0.6696185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960370 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142630 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841812 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850906 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841907 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841097 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841590 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859348 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572102 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.569306 Mulliken charges: 1 1 C -0.152304 2 C -0.152238 3 C 0.046990 4 C 0.039630 5 C -0.177490 6 C -0.142630 7 H 0.158188 8 H 0.149094 9 H 0.153721 10 C -0.352665 11 C -0.343639 12 H 0.152644 13 H 0.146051 14 H 0.158093 15 H 0.158903 16 H 0.158410 17 S 1.140652 18 O -0.572102 19 O -0.569306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001482 3 C 0.046990 4 C 0.039630 5 C -0.024846 6 C 0.003421 10 C -0.036067 11 C -0.026644 17 S 1.140652 18 O -0.572102 19 O -0.569306 APT charges: 1 1 C -0.152304 2 C -0.152238 3 C 0.046990 4 C 0.039630 5 C -0.177490 6 C -0.142630 7 H 0.158188 8 H 0.149094 9 H 0.153721 10 C -0.352665 11 C -0.343639 12 H 0.152644 13 H 0.146051 14 H 0.158093 15 H 0.158903 16 H 0.158410 17 S 1.140652 18 O -0.572102 19 O -0.569306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001482 3 C 0.046990 4 C 0.039630 5 C -0.024846 6 C 0.003421 10 C -0.036067 11 C -0.026644 17 S 1.140652 18 O -0.572102 19 O -0.569306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= -0.2602 Z= 1.5561 Tot= 1.6101 N-N= 3.274919675037D+02 E-N=-5.836301755253D+02 KE=-3.417619080402D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.965 4.666 123.800 -33.569 14.519 67.083 This type of calculation cannot be archived. THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 47 minutes 34.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:56:45 2017.