Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58434 -1.06261 -0.27188 C 1.52078 -1.38219 0.50889 C 0.52364 -0.38699 0.87881 C 0.70386 0.96062 0.38198 C 1.83766 1.23707 -0.47915 C 2.75021 0.27728 -0.78085 H 3.33533 -1.806 -0.53928 H 1.38047 -2.39359 0.88739 C -0.62343 -0.76177 1.5519 C -0.27419 1.92406 0.58895 H 1.93831 2.25153 -0.86551 H 3.61257 0.48495 -1.40946 S -2.06285 -0.30085 -0.31239 O -1.76099 1.13725 -0.34181 O -1.76341 -1.32265 -1.25979 H -0.92223 1.92457 1.46171 H -0.2638 2.86477 0.04762 H -1.2145 -0.07043 2.13437 H -0.80253 -1.79188 1.8224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263799 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.455003 1.456555 0.000000 4 C 2.838511 2.484390 1.447538 0.000000 5 C 2.426731 2.817300 2.491644 1.450330 0.000000 6 C 1.442862 2.434906 2.855406 2.450847 1.358302 7 H 1.090010 2.137961 3.454010 3.927785 3.392187 8 H 2.136521 1.088976 2.181892 3.458886 3.906166 9 C 3.702221 2.463816 1.381763 2.469220 3.765301 10 C 4.222844 3.762928 2.462014 1.388400 2.464282 11 H 3.428304 3.907333 3.464932 2.178657 1.090199 12 H 2.178597 3.397335 3.941822 3.449066 2.140436 13 S 4.709386 3.832256 2.848914 3.118998 4.196068 14 O 4.870948 4.223889 3.005452 2.574987 3.602648 15 O 4.466157 3.730638 3.267978 3.741147 4.486572 16 H 4.921848 4.220286 2.788120 2.176972 3.443336 17 H 4.861923 4.629707 3.447449 2.161940 2.709800 18 H 4.604959 3.441606 2.167433 2.795362 4.225601 19 H 4.048296 2.700163 2.150063 3.452568 4.630575 6 7 8 9 10 6 C 0.000000 7 H 2.177330 0.000000 8 H 3.434053 2.490408 0.000000 9 C 4.231166 4.597302 2.668326 0.000000 10 C 3.706108 5.311770 4.633469 2.874538 0.000000 11 H 2.136360 4.303680 4.996095 4.635341 2.667927 12 H 1.087172 2.466282 4.306250 5.316731 4.601255 13 S 4.870236 5.608680 4.204220 2.400000 2.993653 14 O 4.613369 5.888475 4.883284 2.913160 1.922488 15 O 4.812681 5.172029 3.954902 3.085414 4.022041 16 H 4.607544 6.003993 4.927344 2.704416 1.087044 17 H 4.057801 5.925732 5.573074 3.942594 1.085395 18 H 4.933389 5.555320 3.699443 1.080092 2.692675 19 H 4.866232 4.764407 2.449847 1.079978 3.950789 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 S 4.778063 5.833643 0.000000 14 O 3.898806 5.517284 1.469733 0.000000 15 O 5.160722 5.673709 1.425243 2.625610 0.000000 16 H 3.702099 5.557022 3.066091 2.139171 4.319559 17 H 2.461536 4.776279 3.658873 2.318956 4.636024 18 H 4.932644 6.013964 2.599890 2.808665 3.659193 19 H 5.575498 5.926374 2.892906 3.765929 3.262413 16 17 18 19 16 H 0.000000 17 H 1.821306 0.000000 18 H 2.125536 3.724748 0.000000 19 H 3.735825 5.012428 1.797341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6669089 0.8092466 0.6980501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6582509247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.559092913630E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-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=1.41D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=6.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.26D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.04D-05 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.71D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.47D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.71D-08 Max=4.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.99D-09 Max=6.99D-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 -- -1.16753 -1.09720 -1.08172 -1.01150 -0.98490 Alpha occ. eigenvalues -- -0.89922 -0.84481 -0.77221 -0.75481 -0.71312 Alpha occ. eigenvalues -- -0.63045 -0.60811 -0.58738 -0.57296 -0.54828 Alpha occ. eigenvalues -- -0.53599 -0.52317 -0.51603 -0.50978 -0.49425 Alpha occ. eigenvalues -- -0.47725 -0.45528 -0.44598 -0.43170 -0.42810 Alpha occ. eigenvalues -- -0.39494 -0.37135 -0.34419 -0.30418 Alpha virt. eigenvalues -- -0.02891 -0.01694 0.01775 0.03252 0.04669 Alpha virt. eigenvalues -- 0.09386 0.10181 0.14631 0.14749 0.16629 Alpha virt. eigenvalues -- 0.17456 0.18292 0.18777 0.19567 0.20599 Alpha virt. eigenvalues -- 0.20861 0.21084 0.21645 0.21842 0.22644 Alpha virt. eigenvalues -- 0.22972 0.23113 0.23920 0.27145 0.28154 Alpha virt. eigenvalues -- 0.28708 0.29373 0.32333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205239 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226061 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.555475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.029817 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846863 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 S 4.820293 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.627188 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.605129 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856973 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856035 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831217 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828187 Mulliken charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205239 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029817 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143965 18 H 0.168783 19 H 0.171813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205239 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257175 13 S 1.179707 14 O -0.627188 15 O -0.605129 APT charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205239 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029817 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143965 18 H 0.168783 19 H 0.171813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205239 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257175 13 S 1.179707 14 O -0.627188 15 O -0.605129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.6666 Z= 2.2581 Tot= 2.8160 N-N= 3.416582509247D+02 E-N=-6.119113227426D+02 KE=-3.440356618856D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.150 -3.031 121.896 -14.973 2.016 57.708 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 0.000015855 0.000004725 -0.000013928 2 6 -0.000036840 0.000025695 0.000024460 3 6 0.000025562 -0.000013237 -0.000027967 4 6 0.000020452 -0.000030186 -0.000009585 5 6 -0.000031548 -0.000008397 0.000019918 6 6 0.000013525 -0.000014074 -0.000003824 7 1 0.000010390 -0.000002648 -0.000002587 8 1 -0.000011277 0.000000714 0.000007196 9 6 -0.007377481 0.002353550 -0.009553338 10 6 -0.005849567 -0.003013069 -0.003676268 11 1 -0.000010646 0.000008327 0.000005869 12 1 0.000007434 -0.000003633 -0.000006190 13 16 0.007363445 -0.002266281 0.009595649 14 8 0.005832313 0.003023452 0.003672599 15 8 0.000016892 -0.000053270 -0.000052154 16 1 -0.000013100 -0.000010126 -0.000004263 17 1 0.000016359 -0.000008094 0.000020976 18 1 0.000004544 0.000006221 0.000005434 19 1 0.000003690 0.000000330 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595649 RMS 0.002701972 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 0.2998 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 2.626315 -1.052361 -0.251531 2 6 0 1.560895 -1.372041 0.530918 3 6 0 0.566453 -0.377039 0.895322 4 6 0 0.745408 0.964222 0.399958 5 6 0 1.876705 1.245551 -0.456082 6 6 0 2.791776 0.284658 -0.759071 7 1 0 3.376005 -1.797459 -0.518085 8 1 0 1.421066 -2.383575 0.908777 9 6 0 -0.595305 -0.751691 1.558883 10 6 0 -0.254537 1.922520 0.595634 11 1 0 1.978250 2.259765 -0.842586 12 1 0 3.653392 0.495002 -1.387644 13 16 0 -2.017295 -0.293343 -0.284886 14 8 0 -1.702570 1.154648 -0.311363 15 8 0 -1.720660 -1.312807 -1.238404 16 1 0 -0.872877 1.937748 1.491607 17 1 0 -0.238170 2.863751 0.053524 18 1 0 -1.167112 -0.062313 2.162879 19 1 0 -0.769459 -1.782198 1.831015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359978 0.000000 3 C 2.452420 1.453181 0.000000 4 C 2.833524 2.477962 1.440969 0.000000 5 C 2.425728 2.815261 2.485126 1.446300 0.000000 6 C 1.439651 2.433884 2.850775 2.448015 1.361055 7 H 1.090071 2.139161 3.450926 3.922974 3.392883 8 H 2.138006 1.088820 2.180993 3.452992 3.903973 9 C 3.707673 2.467944 1.389374 2.466774 3.762964 10 C 4.226927 3.762195 2.460042 1.398754 2.471151 11 H 3.426298 3.905216 3.459224 2.177670 1.090104 12 H 2.177147 3.397833 3.937204 3.445586 2.141903 13 S 4.705352 3.825254 2.841769 3.111754 4.190554 14 O 4.859394 4.212338 2.991758 2.556333 3.583353 15 O 4.465192 3.728621 3.264864 3.735049 4.483109 16 H 4.921751 4.219108 2.790245 2.181352 3.439889 17 H 4.861509 4.626713 3.443655 2.166945 2.711266 18 H 4.604309 3.438125 2.170484 2.796319 4.223067 19 H 4.049808 2.699821 2.152825 3.447546 4.626042 6 7 8 9 10 6 C 0.000000 7 H 2.175915 0.000000 8 H 3.432205 2.490231 0.000000 9 C 4.233113 4.602035 2.674217 0.000000 10 C 3.714544 5.315961 4.631215 2.862756 0.000000 11 H 2.137720 4.303497 4.993829 4.632398 2.677228 12 H 1.087074 2.467478 4.306162 5.318617 4.609025 13 S 4.866837 5.603965 4.197169 2.373104 2.965246 14 O 4.599616 5.877889 4.874921 2.891017 1.873252 15 O 4.810794 5.170081 3.953147 3.066935 3.997569 16 H 4.607379 6.003634 4.927037 2.704561 1.088735 17 H 4.061108 5.925864 5.569466 3.932565 1.086309 18 H 4.932644 5.553216 3.695902 1.080285 2.688608 19 H 4.864446 4.764806 2.451648 1.079968 3.939067 11 12 13 14 15 11 H 0.000000 12 H 2.493508 0.000000 13 S 4.774283 5.830460 0.000000 14 O 3.879680 5.502712 1.482036 0.000000 15 O 5.157702 5.671938 1.427059 2.635919 0.000000 16 H 3.698795 5.555063 3.073010 2.133621 4.328719 17 H 2.465833 4.778305 3.639649 2.280053 4.616329 18 H 4.931346 6.012826 2.601489 2.808840 3.665908 19 H 5.570953 5.925118 2.872425 3.753071 3.247529 16 17 18 19 16 H 0.000000 17 H 1.824396 0.000000 18 H 2.130123 3.724804 0.000000 19 H 3.736829 5.002658 1.796181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6753075 0.8124169 0.6998839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9940014704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.077839 0.016210 0.039241 Rot= 1.000000 0.000011 -0.000004 -0.000013 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) = -0.744404942327E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.97D-04 Max=6.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.32D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.01D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.44D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.10D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=4.36D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.42D-09 Max=9.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380843 0.000608224 -0.000285084 2 6 -0.000578812 0.000513490 0.000537288 3 6 0.000985336 0.000327968 -0.001404566 4 6 0.000601638 -0.001627538 -0.000904902 5 6 -0.000803751 0.000098515 0.000779122 6 6 0.000192651 -0.000611837 0.000274906 7 1 -0.000009544 -0.000003282 -0.000000252 8 1 -0.000027645 0.000024699 0.000013696 9 6 -0.011329933 0.002774919 -0.012982227 10 6 -0.012279136 -0.005526336 -0.007208550 11 1 -0.000042494 -0.000000298 0.000043462 12 1 -0.000002632 0.000025397 0.000003518 13 16 0.010115722 -0.003815431 0.014224656 14 8 0.011925707 0.007009658 0.007072910 15 8 0.000557348 0.000274048 0.000135196 16 1 0.000412772 0.000168264 -0.000023598 17 1 -0.000222587 -0.000138664 -0.000210781 18 1 0.000266272 -0.000115536 0.000156949 19 1 -0.000141755 0.000013740 -0.000221741 ------------------------------------------------------------------- Cartesian Forces: Max 0.014224656 RMS 0.004411929 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 = 0.000006194 at pt -1 Maximum DWI gradient std dev = 0.013254814 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626221 -1.052682 -0.251530 2 6 0 1.560968 -1.372391 0.530788 3 6 0 0.566424 -0.377110 0.896069 4 6 0 0.745766 0.965237 0.400762 5 6 0 1.877155 1.245695 -0.456566 6 6 0 2.791764 0.284745 -0.759365 7 1 0 3.376130 -1.797500 -0.518294 8 1 0 1.421047 -2.383987 0.908528 9 6 0 -0.597682 -0.750475 1.555447 10 6 0 -0.252917 1.923422 0.597028 11 1 0 1.978548 2.259867 -0.843303 12 1 0 3.653454 0.494468 -1.388124 13 16 0 -2.016307 -0.293927 -0.283935 14 8 0 -1.704213 1.154088 -0.312083 15 8 0 -1.721131 -1.313217 -1.238570 16 1 0 -0.875127 1.936674 1.489440 17 1 0 -0.233507 2.866578 0.058314 18 1 0 -1.169196 -0.061750 2.160248 19 1 0 -0.767940 -1.780942 1.833198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359779 0.000000 3 C 2.452782 1.453661 0.000000 4 C 2.834359 2.479106 1.442008 0.000000 5 C 2.426040 2.815886 2.486188 1.446965 0.000000 6 C 1.440143 2.434225 2.851429 2.448483 1.360742 7 H 1.090084 2.139184 3.451431 3.923799 3.392900 8 H 2.137885 1.088849 2.181306 3.454148 3.904626 9 C 3.708104 2.469103 1.389001 2.466134 3.762673 10 C 4.226899 3.762572 2.460323 1.397858 2.471150 11 H 3.426756 3.905867 3.460225 2.177961 1.090134 12 H 2.177322 3.397924 3.937885 3.446213 2.141817 13 S 4.704234 3.824101 2.840744 3.111809 4.190380 14 O 4.860674 4.213660 2.993324 2.558557 3.585452 15 O 4.465601 3.729116 3.265867 3.736890 4.484108 16 H 4.922059 4.219417 2.789938 2.180873 3.440851 17 H 4.861547 4.627334 3.444304 2.165951 2.710583 18 H 4.604759 3.438999 2.170249 2.795993 4.223433 19 H 4.049293 2.699443 2.151623 3.447416 4.626021 6 7 8 9 10 6 C 0.000000 7 H 2.176085 0.000000 8 H 3.432618 2.490409 0.000000 9 C 4.233010 4.603025 2.676216 0.000000 10 C 3.714182 5.315937 4.631734 2.861321 0.000000 11 H 2.137632 4.303615 4.994507 4.631751 2.677160 12 H 1.087121 2.467111 4.306247 5.318520 4.608956 13 S 4.866050 5.603038 4.195917 2.367332 2.966863 14 O 4.601046 5.879140 4.875973 2.887808 1.877397 15 O 4.811376 5.170629 3.953462 3.063552 4.000113 16 H 4.607829 6.004019 4.927270 2.702241 1.087990 17 H 4.060384 5.925840 5.570354 3.931552 1.086339 18 H 4.932890 5.554045 3.697155 1.080165 2.687774 19 H 4.864148 4.764777 2.451600 1.080738 3.938994 11 12 13 14 15 11 H 0.000000 12 H 2.493747 0.000000 13 S 4.774267 5.829836 0.000000 14 O 3.881710 5.504322 1.481533 0.000000 15 O 5.158565 5.672412 1.427378 2.635575 0.000000 16 H 3.699947 5.555933 3.069647 2.131973 4.326610 17 H 2.464589 4.777819 3.644764 2.287530 4.622296 18 H 4.931482 6.013176 2.597216 2.806585 3.663709 19 H 5.570906 5.924790 2.872609 3.754095 3.250092 16 17 18 19 16 H 0.000000 17 H 1.823327 0.000000 18 H 2.128417 3.724076 0.000000 19 H 3.735014 5.003526 1.795436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6753068 0.8124823 0.6997573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9793754134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000025 0.000030 0.000005 Rot= 1.000000 -0.000004 0.000002 0.000007 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) = -0.748572041539E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420878 0.000847929 -0.000370147 2 6 -0.000822616 0.000731319 0.000816803 3 6 0.001250995 0.000982260 -0.002315044 4 6 0.000915870 -0.002355005 -0.000976285 5 6 -0.001034934 0.000161586 0.001079320 6 6 0.000223149 -0.000886633 0.000321466 7 1 -0.000032634 -0.000012039 -0.000002541 8 1 -0.000049262 0.000041119 0.000000513 9 6 -0.010839778 0.002080819 -0.012015716 10 6 -0.011880646 -0.005134217 -0.007183218 11 1 -0.000045418 -0.000015286 0.000038776 12 1 -0.000028311 0.000026579 -0.000001859 13 16 0.009820455 -0.004039634 0.013799113 14 8 0.011903265 0.006959111 0.006931690 15 8 0.000564862 0.000432499 0.000286140 16 1 0.000285420 0.000187382 0.000315706 17 1 -0.000411372 -0.000245025 -0.000347288 18 1 0.000143249 0.000040840 0.000157938 19 1 -0.000383173 0.000196395 -0.000535368 ------------------------------------------------------------------- Cartesian Forces: Max 0.013799113 RMS 0.004291325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000009261 Magnitude of corrector gradient = 0.0323559234 Magnitude of analytic gradient = 0.0323987917 Magnitude of difference = 0.0001452159 Angle between gradients (degrees)= 0.2455 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004941 at pt 55 Maximum DWI gradient std dev = 0.023815323 at pt 14 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 = 0.29632 NET REACTION COORDINATE UP TO THIS POINT = 0.29632 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626945 -1.051117 -0.252145 2 6 0 1.559557 -1.370945 0.532254 3 6 0 0.568560 -0.375483 0.891813 4 6 0 0.747315 0.961003 0.398827 5 6 0 1.875347 1.245922 -0.454507 6 6 0 2.792133 0.283149 -0.758725 7 1 0 3.375278 -1.797832 -0.518305 8 1 0 1.419942 -2.382942 0.908611 9 6 0 -0.614174 -0.747586 1.537568 10 6 0 -0.272697 1.914908 0.585053 11 1 0 1.977570 2.259490 -0.842340 12 1 0 3.652726 0.495131 -1.388184 13 16 0 -2.010876 -0.296370 -0.276000 14 8 0 -1.689262 1.163150 -0.303489 15 8 0 -1.720237 -1.312678 -1.238207 16 1 0 -0.867969 1.941235 1.497002 17 1 0 -0.242917 2.861060 0.050011 18 1 0 -1.165118 -0.061117 2.164713 19 1 0 -0.776514 -1.778007 1.821505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362677 0.000000 3 C 2.449912 1.449932 0.000000 4 C 2.829381 2.472958 1.435681 0.000000 5 C 2.425332 2.814501 2.479763 1.442849 0.000000 6 C 1.436723 2.433495 2.846462 2.445545 1.363810 7 H 1.090150 2.140735 3.448068 3.918990 3.393862 8 H 2.139619 1.088703 2.180602 3.448807 3.903093 9 C 3.714842 2.474740 1.397970 2.463667 3.760339 10 C 4.231563 3.762549 2.459208 1.408915 2.478371 11 H 3.424928 3.904395 3.454805 2.177175 1.090038 12 H 2.175705 3.398776 3.932993 3.442653 2.143482 13 S 4.698893 3.815230 2.832585 3.105479 4.184885 14 O 4.851315 4.204156 2.982264 2.543820 3.568767 15 O 4.465280 3.727596 3.264033 3.733406 4.482059 16 H 4.922205 4.218312 2.792320 2.185403 3.437678 17 H 4.861330 4.625077 3.441269 2.170818 2.711135 18 H 4.604460 3.435757 2.173647 2.796513 4.220556 19 H 4.051163 2.699091 2.154211 3.442127 4.621335 6 7 8 9 10 6 C 0.000000 7 H 2.174475 0.000000 8 H 3.430882 2.490337 0.000000 9 C 4.235363 4.609268 2.684698 0.000000 10 C 3.723112 5.320673 4.630467 2.848291 0.000000 11 H 2.139259 4.303539 4.992890 4.628564 2.686986 12 H 1.087095 2.468065 4.306262 5.320790 4.617183 13 S 4.861868 5.596763 4.186597 2.333110 2.941501 14 O 4.589613 5.870530 4.869404 2.862903 1.833386 15 O 4.810203 5.168937 3.951584 3.040992 3.979568 16 H 4.608025 6.003934 4.927397 2.701076 1.089353 17 H 4.063399 5.926178 5.567930 3.920839 1.087364 18 H 4.932023 5.552473 3.694753 1.080783 2.682613 19 H 4.862220 4.765760 2.454331 1.081084 3.926864 11 12 13 14 15 11 H 0.000000 12 H 2.493402 0.000000 13 S 4.770835 5.825789 0.000000 14 O 3.864969 5.491780 1.494787 0.000000 15 O 5.156634 5.670926 1.429404 2.646579 0.000000 16 H 3.697418 5.554475 3.075166 2.126430 4.335398 17 H 2.467538 4.779337 3.633363 2.258268 4.611081 18 H 4.929916 6.011997 2.593787 2.804564 3.668028 19 H 5.566186 5.923463 2.849285 3.741538 3.235580 16 17 18 19 16 H 0.000000 17 H 1.824980 0.000000 18 H 2.131560 3.723109 0.000000 19 H 3.734491 4.994382 1.793465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6834271 0.8156651 0.7013128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2847760302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000109 0.000039 -0.000071 Rot= 1.000000 0.000000 -0.000003 0.000005 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) = -0.105454055217E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.08D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.42D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.04D-04 Max=5.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.21D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.53D-06 Max=7.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.65D-06 Max=2.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.07D-07 Max=7.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.72D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=5.00D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.80D-09 Max=1.04D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832927 0.001638171 -0.000661743 2 6 -0.001521228 0.001531731 0.001538621 3 6 0.002252079 0.001267189 -0.004206112 4 6 0.001593000 -0.004126419 -0.002156475 5 6 -0.001847813 0.000277425 0.002155290 6 6 0.000398487 -0.001705008 0.000690834 7 1 -0.000080338 -0.000026724 0.000000269 8 1 -0.000089899 0.000085435 0.000008755 9 6 -0.014764567 0.002434621 -0.015443119 10 6 -0.019010732 -0.007975853 -0.011260150 11 1 -0.000082854 -0.000031724 0.000085982 12 1 -0.000057941 0.000060186 -0.000012573 13 16 0.012216659 -0.006351519 0.018708318 14 8 0.018986253 0.012197208 0.010773164 15 8 0.001333064 0.000659760 0.000479351 16 1 0.000786105 0.000435622 0.000516991 17 1 -0.000774024 -0.000482809 -0.000670544 18 1 0.000503500 -0.000081292 0.000388788 19 1 -0.000672677 0.000193999 -0.000935646 ------------------------------------------------------------------- Cartesian Forces: Max 0.019010732 RMS 0.006292367 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 = 0.000002956 at pt 70 Maximum DWI gradient std dev = 0.007602236 at pt 13 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 = 0.29942 NET REACTION COORDINATE UP TO THIS POINT = 0.59574 # 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 2.627868 -1.049298 -0.252848 2 6 0 1.557962 -1.369260 0.533925 3 6 0 0.571060 -0.374199 0.887216 4 6 0 0.749009 0.956446 0.396330 5 6 0 1.873348 1.246217 -0.452093 6 6 0 2.792581 0.281270 -0.757929 7 1 0 3.374234 -1.798268 -0.518305 8 1 0 1.418849 -2.381796 0.908695 9 6 0 -0.629581 -0.745201 1.521522 10 6 0 -0.293421 1.906148 0.572653 11 1 0 1.976540 2.259085 -0.841185 12 1 0 3.651871 0.495952 -1.388305 13 16 0 -2.006251 -0.298941 -0.268640 14 8 0 -1.673723 1.173442 -0.294710 15 8 0 -1.719024 -1.312205 -1.237853 16 1 0 -0.857999 1.947308 1.505178 17 1 0 -0.252920 2.855088 0.040998 18 1 0 -1.158546 -0.061683 2.171323 19 1 0 -0.784886 -1.775921 1.809633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366048 0.000000 3 C 2.446623 1.445315 0.000000 4 C 2.823925 2.466221 1.429424 0.000000 5 C 2.424539 2.812902 2.472943 1.438028 0.000000 6 C 1.432706 2.432574 2.841003 2.442204 1.367351 7 H 1.090176 2.142447 3.444016 3.913670 3.394986 8 H 2.141603 1.088594 2.179370 3.443119 3.901384 9 C 3.721806 2.479948 1.407667 2.462148 3.758397 10 C 4.236749 3.762634 2.458914 1.421155 2.486060 11 H 3.422831 3.902694 3.449193 2.176038 1.089928 12 H 2.173854 3.399770 3.927665 3.438544 2.145352 13 S 4.694502 3.807008 2.825633 3.099943 4.180006 14 O 4.842109 4.194730 2.971733 2.528687 3.551306 15 O 4.464844 3.725733 3.261941 3.729413 4.479741 16 H 4.921542 4.216613 2.795261 2.189481 3.432593 17 H 4.861020 4.622487 3.438506 2.175997 2.711571 18 H 4.603143 3.430780 2.176726 2.797491 4.217261 19 H 4.053234 2.698471 2.157375 3.437454 4.616809 6 7 8 9 10 6 C 0.000000 7 H 2.172606 0.000000 8 H 3.428804 2.490053 0.000000 9 C 4.238010 4.615233 2.692595 0.000000 10 C 3.732838 5.325840 4.629390 2.836019 0.000000 11 H 2.141170 4.303477 4.991080 4.626012 2.697448 12 H 1.087126 2.469297 4.306279 5.323381 4.625942 13 S 4.858481 5.591058 4.178003 2.301966 2.916159 14 O 4.578036 5.861990 4.863323 2.840796 1.787292 15 O 4.808749 5.166748 3.949423 3.020352 3.958292 16 H 4.606959 6.002967 4.927573 2.702230 1.090892 17 H 4.066682 5.926448 5.565309 3.910998 1.088478 18 H 4.930471 5.549407 3.690545 1.081315 2.678908 19 H 4.860317 4.766348 2.456669 1.081440 3.915264 11 12 13 14 15 11 H 0.000000 12 H 2.492933 0.000000 13 S 4.768011 5.822358 0.000000 14 O 3.847294 5.478768 1.509691 0.000000 15 O 5.154479 5.669090 1.431285 2.658949 0.000000 16 H 3.692863 5.551361 3.083918 2.122233 4.346264 17 H 2.470619 4.780776 3.621871 2.226952 4.599049 18 H 4.928482 6.010160 2.593900 2.805755 3.674292 19 H 5.561797 5.922249 2.827087 3.730554 3.220996 16 17 18 19 16 H 0.000000 17 H 1.825927 0.000000 18 H 2.137784 3.723707 0.000000 19 H 3.736372 4.985710 1.791383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6909646 0.8186714 0.7027619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5768394646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000061 0.000030 -0.000048 Rot= 1.000000 -0.000002 -0.000013 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) = -0.148499938911E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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=1.40D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.92D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.03D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.85D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.76D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.98D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 28 RMS=5.11D-08 Max=5.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=9.60D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.04D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001272314 0.002301706 -0.000900621 2 6 -0.002029847 0.002132624 0.002166636 3 6 0.003073370 0.001091564 -0.005665468 4 6 0.001965433 -0.005325752 -0.003425290 5 6 -0.002493080 0.000443389 0.003102969 6 6 0.000598623 -0.002407655 0.001051655 7 1 -0.000118388 -0.000044677 -0.000000854 8 1 -0.000109910 0.000115840 0.000009333 9 6 -0.018781896 0.002901302 -0.019361056 10 6 -0.026004398 -0.011073841 -0.015370957 11 1 -0.000111596 -0.000043194 0.000126780 12 1 -0.000087518 0.000091673 -0.000020974 13 16 0.014597266 -0.008728737 0.024032209 14 8 0.025892746 0.017717590 0.014580891 15 8 0.002196837 0.000775539 0.000596030 16 1 0.001226097 0.000666947 0.000582724 17 1 -0.001009304 -0.000615184 -0.000902872 18 1 0.000786742 -0.000175356 0.000637239 19 1 -0.000863489 0.000176220 -0.001238375 ------------------------------------------------------------------- Cartesian Forces: Max 0.026004398 RMS 0.008355840 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 = 0.000004668 at pt 13 Maximum DWI gradient std dev = 0.005548189 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 = 0.29967 NET REACTION COORDINATE UP TO THIS POINT = 0.89541 # 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 2.628934 -1.047414 -0.253564 2 6 0 1.556352 -1.367552 0.535697 3 6 0 0.573560 -0.373442 0.882617 4 6 0 0.750553 0.952136 0.393414 5 6 0 1.871344 1.246610 -0.449542 6 6 0 2.793085 0.279302 -0.757039 7 1 0 3.373121 -1.798775 -0.518336 8 1 0 1.417895 -2.380728 0.908752 9 6 0 -0.644497 -0.743022 1.506134 10 6 0 -0.314418 1.897161 0.560051 11 1 0 1.975544 2.258725 -0.839988 12 1 0 3.650963 0.496857 -1.388488 13 16 0 -2.001993 -0.301619 -0.261417 14 8 0 -1.658019 1.184453 -0.285893 15 8 0 -1.717596 -1.311752 -1.237496 16 1 0 -0.846949 1.954021 1.512190 17 1 0 -0.262356 2.849361 0.032390 18 1 0 -1.151205 -0.063025 2.178231 19 1 0 -0.793038 -1.774332 1.797769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369619 0.000000 3 C 2.443299 1.440308 0.000000 4 C 2.818705 2.459779 1.424010 0.000000 5 C 2.423818 2.811363 2.466467 1.432991 0.000000 6 C 1.428499 2.431626 2.835637 2.438890 1.371074 7 H 1.090165 2.144199 3.439736 3.908537 3.396238 8 H 2.143670 1.088515 2.177792 3.437863 3.899764 9 C 3.728880 2.485059 1.417401 2.461274 3.756695 10 C 4.242147 3.762808 2.459307 1.433528 2.494003 11 H 3.420726 3.901040 3.444014 2.174640 1.089808 12 H 2.171950 3.400869 3.922467 3.434360 2.147275 13 S 4.690604 3.799135 2.819122 3.094708 4.175541 14 O 4.833244 4.185681 2.961824 2.513295 3.533702 15 O 4.464339 3.723716 3.259556 3.725161 4.477340 16 H 4.920190 4.214528 2.798445 2.192589 3.426068 17 H 4.860677 4.619889 3.436292 2.180776 2.711779 18 H 4.601315 3.424992 2.179401 2.798715 4.213803 19 H 4.055400 2.697763 2.160459 3.433440 4.612529 6 7 8 9 10 6 C 0.000000 7 H 2.170674 0.000000 8 H 3.426626 2.489610 0.000000 9 C 4.240762 4.621076 2.700445 0.000000 10 C 3.742829 5.331116 4.628480 2.823931 0.000000 11 H 2.143214 4.303485 4.989347 4.623785 2.708277 12 H 1.087204 2.470685 4.306321 5.326078 4.634857 13 S 4.855500 5.585637 4.169847 2.271975 2.890908 14 O 4.566574 5.853721 4.857874 2.820239 1.740355 15 O 4.807134 5.164280 3.947201 3.000417 3.936649 16 H 4.604773 6.001292 4.927850 2.704638 1.092425 17 H 4.069904 5.926648 5.562831 3.901688 1.089872 18 H 4.928531 5.545613 3.685593 1.082064 2.676013 19 H 4.858470 4.766741 2.458921 1.081996 3.903957 11 12 13 14 15 11 H 0.000000 12 H 2.492400 0.000000 13 S 4.765596 5.819258 0.000000 14 O 3.829342 5.465692 1.525558 0.000000 15 O 5.152242 5.667036 1.433172 2.672104 0.000000 16 H 3.686741 5.546934 3.093174 2.117350 4.357072 17 H 2.473478 4.781969 3.611279 2.195700 4.587504 18 H 4.927142 6.007975 2.594735 2.808018 3.680667 19 H 5.557729 5.921121 2.805478 3.720786 3.206497 16 17 18 19 16 H 0.000000 17 H 1.825703 0.000000 18 H 2.145847 3.725141 0.000000 19 H 3.739663 4.977622 1.789303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6981534 0.8215850 0.7041152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8631632234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000033 0.000026 -0.000054 Rot= 1.000000 -0.000003 -0.000015 0.000008 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) = -0.202920510558E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=1.39D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=6.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.65D-04 Max=5.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.59D-05 Max=3.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.08D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.67D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=8.03D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=2.16D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.32D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.87D-09 Max=7.40D-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 0.001678284 0.002784646 -0.001033027 2 6 -0.002367659 0.002527072 0.002695723 3 6 0.003431091 0.000532274 -0.006726985 4 6 0.001925758 -0.005886518 -0.004673198 5 6 -0.002911321 0.000655320 0.003844497 6 6 0.000771356 -0.002907357 0.001392479 7 1 -0.000147459 -0.000063401 -0.000003774 8 1 -0.000112375 0.000129160 0.000007233 9 6 -0.022035763 0.003296258 -0.022915578 10 6 -0.031311197 -0.013681179 -0.018776630 11 1 -0.000127028 -0.000045160 0.000156426 12 1 -0.000113771 0.000120041 -0.000028462 13 16 0.016642020 -0.010886384 0.028972190 14 8 0.031320611 0.022422016 0.017531522 15 8 0.003045912 0.000977535 0.000769432 16 1 0.001519590 0.000844012 0.000589998 17 1 -0.001149990 -0.000716451 -0.001041668 18 1 0.000980134 -0.000275683 0.000759119 19 1 -0.001038194 0.000173799 -0.001519296 ------------------------------------------------------------------- Cartesian Forces: Max 0.031320611 RMS 0.010063812 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 = 0.000008582 at pt 14 Maximum DWI gradient std dev = 0.004854857 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 = 0.29972 NET REACTION COORDINATE UP TO THIS POINT = 1.19514 # 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 2.630093 -1.045545 -0.254226 2 6 0 1.554791 -1.365892 0.537529 3 6 0 0.575780 -0.373247 0.878081 4 6 0 0.751728 0.948265 0.390124 5 6 0 1.869416 1.247094 -0.446943 6 6 0 2.793616 0.277362 -0.756063 7 1 0 3.371977 -1.799337 -0.518376 8 1 0 1.417110 -2.379769 0.908802 9 6 0 -0.659155 -0.740920 1.490756 10 6 0 -0.335252 1.887970 0.547344 11 1 0 1.974618 2.258441 -0.838761 12 1 0 3.650017 0.497839 -1.388697 13 16 0 -1.997864 -0.304398 -0.254063 14 8 0 -1.642326 1.195884 -0.277140 15 8 0 -1.715971 -1.311221 -1.237081 16 1 0 -0.835520 1.960911 1.517710 17 1 0 -0.271227 2.843818 0.024212 18 1 0 -1.143800 -0.064971 2.184501 19 1 0 -0.801433 -1.773026 1.785419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373233 0.000000 3 C 2.440144 1.435194 0.000000 4 C 2.814022 2.453968 1.419666 0.000000 5 C 2.423214 2.809959 2.460627 1.428008 0.000000 6 C 1.424312 2.430710 2.830638 2.435809 1.374802 7 H 1.090124 2.145920 3.435483 3.903895 3.397578 8 H 2.145720 1.088461 2.175985 3.433303 3.898302 9 C 3.735895 2.490139 1.426752 2.460757 3.755070 10 C 4.247504 3.762974 2.460176 1.445437 2.501977 11 H 3.418720 3.899514 3.439487 2.173058 1.089684 12 H 2.170093 3.402030 3.917653 3.430331 2.149145 13 S 4.686927 3.791404 2.812496 3.089400 4.171353 14 O 4.824737 4.177073 2.952406 2.497609 3.516218 15 O 4.463727 3.721574 3.256659 3.720566 4.474852 16 H 4.918232 4.212121 2.801640 2.194597 3.418490 17 H 4.860280 4.617303 3.434533 2.184822 2.711801 18 H 4.599041 3.418670 2.181450 2.799904 4.210164 19 H 4.057678 2.697180 2.163183 3.429953 4.608470 6 7 8 9 10 6 C 0.000000 7 H 2.168796 0.000000 8 H 3.424455 2.489024 0.000000 9 C 4.243433 4.626757 2.708390 0.000000 10 C 3.752698 5.336248 4.627636 2.811761 0.000000 11 H 2.145290 4.303582 4.987763 4.621642 2.719198 12 H 1.087317 2.472202 4.306391 5.328671 4.643607 13 S 4.852703 5.580313 4.161907 2.242116 2.865834 14 O 4.555286 5.845749 4.853031 2.800588 1.693280 15 O 4.805346 5.161590 3.944973 2.980469 3.914764 16 H 4.601631 5.999012 4.928145 2.707716 1.094165 17 H 4.072933 5.926738 5.560471 3.892503 1.091518 18 H 4.926191 5.541282 3.680212 1.083084 2.673577 19 H 4.856707 4.767128 2.461408 1.082734 3.892691 11 12 13 14 15 11 H 0.000000 12 H 2.491808 0.000000 13 S 4.763468 5.816316 0.000000 14 O 3.811395 5.452680 1.542007 0.000000 15 O 5.149912 5.664761 1.435089 2.685608 0.000000 16 H 3.679450 5.541464 3.101911 2.111324 4.367026 17 H 2.476128 4.782895 3.601385 2.164812 4.576297 18 H 4.925737 6.005429 2.594870 2.810332 3.686156 19 H 5.553873 5.920071 2.783488 3.711560 3.191417 16 17 18 19 16 H 0.000000 17 H 1.824414 0.000000 18 H 2.154959 3.726833 0.000000 19 H 3.743677 4.969729 1.787158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7052234 0.8244795 0.7054040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529030238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000023 0.000021 -0.000077 Rot= 1.000000 -0.000005 -0.000014 0.000009 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) = -0.265541306079E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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=1.38D-02 Max=9.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.34D-04 Max=4.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.21D-05 Max=9.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.43D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.27D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.50D-07 Max=7.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.11D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.24D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.47D-09 Max=7.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001968328 0.003011531 -0.000994701 2 6 -0.002480244 0.002670927 0.003048641 3 6 0.003158435 -0.000287227 -0.007372318 4 6 0.001401045 -0.005777828 -0.005773341 5 6 -0.003048037 0.000869539 0.004289440 6 6 0.000883709 -0.003091430 0.001685818 7 1 -0.000164239 -0.000078408 -0.000003489 8 1 -0.000098159 0.000128153 0.000009243 9 6 -0.024092665 0.003551839 -0.025708450 10 6 -0.033984187 -0.015361615 -0.020845899 11 1 -0.000127344 -0.000036702 0.000177721 12 1 -0.000133319 0.000143172 -0.000030279 13 16 0.018215724 -0.012487497 0.033084496 14 8 0.034365436 0.025428044 0.019089284 15 8 0.003811948 0.001351734 0.001040326 16 1 0.001672732 0.000934172 0.000466973 17 1 -0.001188349 -0.000758824 -0.001100450 18 1 0.001048338 -0.000372615 0.000715273 19 1 -0.001209152 0.000163036 -0.001778288 ------------------------------------------------------------------- Cartesian Forces: Max 0.034365436 RMS 0.011157609 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 = 0.000010363 at pt 28 Maximum DWI gradient std dev = 0.004174787 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 = 0.29973 NET REACTION COORDINATE UP TO THIS POINT = 1.49487 # 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 2.631312 -1.043732 -0.254771 2 6 0 1.553320 -1.364316 0.539400 3 6 0 0.577516 -0.373599 0.873547 4 6 0 0.752387 0.944869 0.386443 5 6 0 1.867605 1.247669 -0.444330 6 6 0 2.794160 0.275530 -0.754988 7 1 0 3.370830 -1.799941 -0.518389 8 1 0 1.416521 -2.378921 0.908896 9 6 0 -0.673773 -0.738840 1.474902 10 6 0 -0.355553 1.878672 0.534636 11 1 0 1.973795 2.258266 -0.837471 12 1 0 3.649039 0.498906 -1.388886 13 16 0 -1.993689 -0.307292 -0.246346 14 8 0 -1.626823 1.207511 -0.268574 15 8 0 -1.714127 -1.310511 -1.236545 16 1 0 -0.824100 1.967717 1.521545 17 1 0 -0.279477 2.838482 0.016393 18 1 0 -1.136800 -0.067465 2.189533 19 1 0 -0.810499 -1.771932 1.772081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376789 0.000000 3 C 2.437264 1.430164 0.000000 4 C 2.809991 2.448924 1.416406 0.000000 5 C 2.422746 2.808730 2.455532 1.423230 0.000000 6 C 1.420278 2.429860 2.826129 2.433047 1.378429 7 H 1.090061 2.147563 3.431404 3.899865 3.398984 8 H 2.147688 1.088422 2.174051 3.429521 3.897031 9 C 3.742768 2.495261 1.435533 2.460397 3.753435 10 C 4.252643 3.763083 2.461341 1.456530 2.509775 11 H 3.416878 3.898163 3.435678 2.171362 1.089560 12 H 2.168345 3.403223 3.913326 3.426554 2.150893 13 S 4.683273 3.783644 2.805289 3.083709 4.167336 14 O 4.816638 4.168984 2.943375 2.481667 3.499076 15 O 4.462947 3.719285 3.252986 3.715444 4.472214 16 H 4.915688 4.209415 2.804672 2.195446 3.410045 17 H 4.859816 4.614780 3.433163 2.188024 2.711626 18 H 4.596345 3.411965 2.182754 2.800889 4.206336 19 H 4.060106 2.696904 2.165476 3.426895 4.604640 6 7 8 9 10 6 C 0.000000 7 H 2.167050 0.000000 8 H 3.422354 2.488309 0.000000 9 C 4.245930 4.632273 2.716534 0.000000 10 C 3.762165 5.341066 4.626815 2.799417 0.000000 11 H 2.147334 4.303784 4.986366 4.619451 2.729950 12 H 1.087447 2.473836 4.306487 5.331042 4.651930 13 S 4.849937 5.574950 4.154005 2.211584 2.841102 14 O 4.544258 5.838125 4.848801 2.781420 1.646733 15 O 4.803340 5.158689 3.942762 2.959914 3.892775 16 H 4.597598 5.996166 4.928385 2.711130 1.096109 17 H 4.075659 5.926694 5.558261 3.883292 1.093434 18 H 4.923443 5.536518 3.674549 1.084360 2.671419 19 H 4.855074 4.767656 2.464375 1.083645 3.881386 11 12 13 14 15 11 H 0.000000 12 H 2.491154 0.000000 13 S 4.761558 5.813410 0.000000 14 O 3.793702 5.439848 1.558753 0.000000 15 O 5.147446 5.662222 1.437045 2.699079 0.000000 16 H 3.671183 5.535069 3.109508 2.103997 4.375613 17 H 2.478501 4.783478 3.592137 2.134623 4.565328 18 H 4.924182 6.002509 2.593314 2.812112 3.690052 19 H 5.550184 5.919113 2.760282 3.702396 3.175104 16 17 18 19 16 H 0.000000 17 H 1.822177 0.000000 18 H 2.164706 3.728548 0.000000 19 H 3.748056 4.961889 1.784921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7123649 0.8274142 0.7066509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4528249196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000025 0.000015 -0.000114 Rot= 1.000000 -0.000007 -0.000009 0.000010 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) = -0.332168919173E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.06D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.75D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.99D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.82D-07 Max=7.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=2.04D-07 Max=2.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.81D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.59D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.002107495 0.002985262 -0.000774219 2 6 -0.002378332 0.002571394 0.003195949 3 6 0.002301963 -0.001156296 -0.007692970 4 6 0.000499701 -0.005216183 -0.006628453 5 6 -0.002919098 0.001047617 0.004418564 6 6 0.000927778 -0.002945582 0.001920970 7 1 -0.000166108 -0.000085907 0.000003826 8 1 -0.000070273 0.000116587 0.000019774 9 6 -0.024900715 0.003622864 -0.027606217 10 6 -0.033654736 -0.015778115 -0.021306541 11 1 -0.000112172 -0.000019214 0.000194775 12 1 -0.000142598 0.000159632 -0.000023034 13 16 0.019255875 -0.013425383 0.036172056 14 8 0.034600695 0.026326416 0.018991559 15 8 0.004466661 0.001916995 0.001413639 16 1 0.001682884 0.000934861 0.000262369 17 1 -0.001124243 -0.000739665 -0.001090846 18 1 0.000989473 -0.000457067 0.000529996 19 1 -0.001364251 0.000141784 -0.002001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.036172056 RMS 0.011544856 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 = 0.000010656 at pt 19 Maximum DWI gradient std dev = 0.003783661 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 = 0.29972 NET REACTION COORDINATE UP TO THIS POINT = 1.79459 # 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 2.632575 -1.041993 -0.255136 2 6 0 1.551952 -1.362854 0.541308 3 6 0 0.578604 -0.374461 0.868872 4 6 0 0.752437 0.941890 0.382318 5 6 0 1.865934 1.248334 -0.441719 6 6 0 2.794713 0.273864 -0.753784 7 1 0 3.369716 -1.800561 -0.518314 8 1 0 1.416157 -2.378177 0.909105 9 6 0 -0.688600 -0.736764 1.458104 10 6 0 -0.374885 1.869489 0.522084 11 1 0 1.973120 2.258235 -0.836052 12 1 0 3.648044 0.500071 -1.388994 13 16 0 -1.989323 -0.310340 -0.238017 14 8 0 -1.611770 1.219119 -0.260383 15 8 0 -1.712006 -1.309505 -1.235819 16 1 0 -0.812906 1.974295 1.523688 17 1 0 -0.286967 2.833441 0.008839 18 1 0 -1.130563 -0.070528 2.192894 19 1 0 -0.820607 -1.771033 1.757260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380225 0.000000 3 C 2.434706 1.425351 0.000000 4 C 2.806610 2.444656 1.414119 0.000000 5 C 2.422426 2.807708 2.451190 1.418739 0.000000 6 C 1.416481 2.429107 2.822141 2.430613 1.381885 7 H 1.089984 2.149104 3.427587 3.896450 3.400439 8 H 2.149539 1.088392 2.172094 3.426495 3.895973 9 C 3.749475 2.500516 1.443698 2.460037 3.751744 10 C 4.257418 3.763125 2.462664 1.466570 2.517145 11 H 3.415237 3.897023 3.432569 2.169622 1.089444 12 H 2.166742 3.404432 3.909506 3.423053 2.152475 13 S 4.679482 3.775681 2.797063 3.077359 4.163408 14 O 4.809067 4.161542 2.934698 2.465643 3.482551 15 O 4.461914 3.716779 3.248218 3.709531 4.469316 16 H 4.912591 4.206446 2.807444 2.195196 3.400886 17 H 4.859259 4.612379 3.432129 2.190391 2.711190 18 H 4.593235 3.404957 2.183269 2.801582 4.202330 19 H 4.062721 2.697070 2.167357 3.424161 4.601042 6 7 8 9 10 6 C 0.000000 7 H 2.165482 0.000000 8 H 3.420371 2.487480 0.000000 9 C 4.248211 4.637652 2.725003 0.000000 10 C 3.770969 5.345440 4.626044 2.786953 0.000000 11 H 2.149305 4.304098 4.985188 4.617134 2.740216 12 H 1.087582 2.475572 4.306610 5.333124 4.659559 13 S 4.847094 5.569436 4.145978 2.179574 2.817058 14 O 4.533657 5.830969 4.845264 2.762412 1.601600 15 O 4.801035 5.155564 3.940579 2.938131 3.870933 16 H 4.592740 5.992798 4.928534 2.714700 1.098207 17 H 4.077963 5.926482 5.556264 3.874021 1.095606 18 H 4.920296 5.531381 3.668670 1.085872 2.669517 19 H 4.853606 4.768429 2.468016 1.084727 3.870107 11 12 13 14 15 11 H 0.000000 12 H 2.490433 0.000000 13 S 4.759851 5.810458 0.000000 14 O 3.776585 5.427379 1.575529 0.000000 15 O 5.144778 5.659343 1.439044 2.712096 0.000000 16 H 3.662095 5.527851 3.115625 2.095564 4.382535 17 H 2.480463 4.783604 3.583617 2.105616 4.554549 18 H 4.922449 5.999216 2.589268 2.813062 3.691777 19 H 5.546637 5.918249 2.735078 3.692944 3.156917 16 17 18 19 16 H 0.000000 17 H 1.819206 0.000000 18 H 2.174866 3.730253 0.000000 19 H 3.752612 4.954082 1.782574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7197490 0.8304404 0.7078685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7674328640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000034 0.000009 -0.000160 Rot= 1.000000 -0.000011 -0.000002 0.000011 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) = -0.398463080835E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 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=8.39D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=5.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.23D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.88D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.54D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.43D-09 Max=7.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002097903 0.002759356 -0.000395212 2 6 -0.002121334 0.002274796 0.003147788 3 6 0.001039110 -0.001900675 -0.007829047 4 6 -0.000557478 -0.004471905 -0.007189296 5 6 -0.002579675 0.001164563 0.004262801 6 6 0.000915401 -0.002528570 0.002098519 7 1 -0.000152149 -0.000083292 0.000020985 8 1 -0.000033956 0.000099076 0.000040756 9 6 -0.024602160 0.003481020 -0.028578477 10 6 -0.030402742 -0.014724638 -0.020100381 11 1 -0.000082904 0.000004703 0.000211425 12 1 -0.000139265 0.000168330 -0.000004928 13 16 0.019689206 -0.013758124 0.038156288 14 8 0.031966465 0.025083087 0.017191365 15 8 0.005011324 0.002642247 0.001866972 16 1 0.001573410 0.000864195 0.000041390 17 1 -0.000963326 -0.000657207 -0.001025163 18 1 0.000825327 -0.000525352 0.000253146 19 1 -0.001483159 0.000108391 -0.002168934 ------------------------------------------------------------------- Cartesian Forces: Max 0.038156288 RMS 0.011251153 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= -0.0013378994 Current lowest Hessian eigenvalue = 0.0002761057 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010203 at pt 29 Maximum DWI gradient std dev = 0.003698924 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 = 0.29967 NET REACTION COORDINATE UP TO THIS POINT = 2.09426 # 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 2.633874 -1.040328 -0.255242 2 6 0 1.550688 -1.361527 0.543256 3 6 0 0.578872 -0.375806 0.863828 4 6 0 0.751813 0.939210 0.377654 5 6 0 1.864425 1.249094 -0.439112 6 6 0 2.795282 0.272420 -0.752402 7 1 0 3.368689 -1.801155 -0.518055 8 1 0 1.416053 -2.377524 0.909531 9 6 0 -0.703934 -0.734706 1.439835 10 6 0 -0.392634 1.860816 0.509949 11 1 0 1.972665 2.258396 -0.834399 12 1 0 3.647068 0.501350 -1.388933 13 16 0 -1.984639 -0.313612 -0.228782 14 8 0 -1.597587 1.230455 -0.252871 15 8 0 -1.709502 -1.308056 -1.234816 16 1 0 -0.802046 1.980595 1.524258 17 1 0 -0.293421 2.828878 0.001477 18 1 0 -1.125436 -0.074264 2.194199 19 1 0 -0.832101 -1.770374 1.740412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383496 0.000000 3 C 2.432477 1.420859 0.000000 4 C 2.803798 2.441110 1.412636 0.000000 5 C 2.422254 2.806924 2.447570 1.414581 0.000000 6 C 1.412985 2.428483 2.818665 2.428457 1.385113 7 H 1.089899 2.150531 3.424077 3.893577 3.401920 8 H 2.151250 1.088362 2.170215 3.424154 3.895155 9 C 3.756016 2.506009 1.451270 2.459557 3.749982 10 C 4.261680 3.763125 2.464049 1.475337 2.523735 11 H 3.413826 3.896132 3.430110 2.167903 1.089339 12 H 2.165315 3.405653 3.906170 3.419803 2.153856 13 S 4.675412 3.767321 2.787338 3.070097 4.159517 14 O 4.802262 4.154976 2.926442 2.449911 3.467067 15 O 4.460511 3.713924 3.241921 3.702477 4.465995 16 H 4.908987 4.203274 2.809934 2.194006 3.391163 17 H 4.858572 4.610180 3.431406 2.192001 2.710376 18 H 4.589712 3.397690 2.182998 2.801969 4.198198 19 H 4.065537 2.697781 2.168885 3.421657 4.597691 6 7 8 9 10 6 C 0.000000 7 H 2.164122 0.000000 8 H 3.418552 2.486563 0.000000 9 C 4.250261 4.642942 2.733938 0.000000 10 C 3.778802 5.349241 4.625423 2.774587 0.000000 11 H 2.151169 4.304522 4.984262 4.614649 2.749542 12 H 1.087713 2.477388 4.306771 5.334883 4.666165 13 S 4.844095 5.563685 4.137655 2.145182 2.794341 14 O 4.523788 5.824507 4.842593 2.743306 1.559218 15 O 4.798302 5.152176 3.938410 2.914388 3.849688 16 H 4.587136 5.988966 4.928596 2.718384 1.100358 17 H 4.079694 5.926058 5.554591 3.864779 1.097966 18 H 4.916775 5.525906 3.662587 1.087618 2.668002 19 H 4.852323 4.769514 2.472487 1.085993 3.859107 11 12 13 14 15 11 H 0.000000 12 H 2.489648 0.000000 13 S 4.758388 5.807430 0.000000 14 O 3.760523 5.415592 1.592022 0.000000 15 O 5.141815 5.656018 1.441084 2.724111 0.000000 16 H 3.652322 5.519916 3.120106 2.086572 4.387618 17 H 2.481791 4.783104 3.576098 2.078580 4.543999 18 H 4.920563 5.995578 2.581928 2.813071 3.690734 19 H 5.543226 5.917473 2.707068 3.682949 3.136168 16 17 18 19 16 H 0.000000 17 H 1.815804 0.000000 18 H 2.185371 3.732092 0.000000 19 H 3.757312 4.946431 1.780100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275365 0.8336042 0.7090574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0986948719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000046 0.000005 -0.000211 Rot= 1.000000 -0.000016 0.000007 0.000013 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) = -0.460547165237E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 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=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=5.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.15D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.70D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.40D-08 Max=3.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.93D-09 Max=6.73D-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 0.001959808 0.002403398 0.000105141 2 6 -0.001787345 0.001842526 0.002927699 3 6 -0.000420923 -0.002424330 -0.007901805 4 6 -0.001532861 -0.003748215 -0.007432757 5 6 -0.002085455 0.001204947 0.003868420 6 6 0.000868450 -0.001931131 0.002221548 7 1 -0.000122457 -0.000069094 0.000050756 8 1 0.000004493 0.000079915 0.000072210 9 6 -0.023358456 0.003103755 -0.028591777 10 6 -0.024665340 -0.012192727 -0.017376284 11 1 -0.000041481 0.000032297 0.000230272 12 1 -0.000121384 0.000168113 0.000024636 13 16 0.019391858 -0.013597375 0.038963614 14 8 0.026742980 0.021946535 0.013855217 15 8 0.005461167 0.003465153 0.002356534 16 1 0.001379967 0.000750072 -0.000138676 17 1 -0.000720856 -0.000516743 -0.000914428 18 1 0.000589633 -0.000577942 -0.000059612 19 1 -0.001541798 0.000060847 -0.002260707 ------------------------------------------------------------------- Cartesian Forces: Max 0.038963614 RMS 0.010391067 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 = 0.000009212 at pt 29 Maximum DWI gradient std dev = 0.003883239 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 = 0.29957 NET REACTION COORDINATE UP TO THIS POINT = 2.39382 # 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 2.635203 -1.038735 -0.254968 2 6 0 1.549508 -1.360373 0.545238 3 6 0 0.578104 -0.377625 0.858090 4 6 0 0.750482 0.936689 0.372334 5 6 0 1.863127 1.249949 -0.436530 6 6 0 2.795886 0.271257 -0.750774 7 1 0 3.367849 -1.801649 -0.517439 8 1 0 1.416247 -2.376944 0.910321 9 6 0 -0.720042 -0.732742 1.419563 10 6 0 -0.407889 1.853294 0.498650 11 1 0 1.972547 2.258817 -0.832355 12 1 0 3.646193 0.502750 -1.388563 13 16 0 -1.979547 -0.317207 -0.218308 14 8 0 -1.584943 1.241157 -0.246511 15 8 0 -1.706453 -1.305969 -1.233423 16 1 0 -0.791588 1.986636 1.523473 17 1 0 -0.298379 2.825101 -0.005710 18 1 0 -1.121820 -0.078877 2.193038 19 1 0 -0.845233 -1.770084 1.720989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386547 0.000000 3 C 2.430560 1.416791 0.000000 4 C 2.801425 2.438202 1.411770 0.000000 5 C 2.422218 2.806422 2.444652 1.410805 0.000000 6 C 1.409866 2.428028 2.815679 2.426489 1.388030 7 H 1.089816 2.151830 3.420907 3.891118 3.403378 8 H 2.152802 1.088330 2.168522 3.422402 3.894619 9 C 3.762360 2.511816 1.458267 2.458888 3.748187 10 C 4.265229 3.763140 2.465436 1.482547 2.529051 11 H 3.412673 3.895543 3.428251 2.166273 1.089250 12 H 2.164097 3.406890 3.903291 3.416753 2.154993 13 S 4.670960 3.758381 2.775583 3.061728 4.155688 14 O 4.796626 4.149652 2.918796 2.435135 3.453313 15 O 4.458561 3.710509 3.233489 3.693846 4.462023 16 H 4.904959 4.200017 2.812209 2.192143 3.381099 17 H 4.857702 4.608299 3.431010 2.192972 2.709026 18 H 4.585770 3.390202 2.181989 2.802116 4.194081 19 H 4.068502 2.699081 2.170121 3.419327 4.594638 6 7 8 9 10 6 C 0.000000 7 H 2.162990 0.000000 8 H 3.416959 2.485601 0.000000 9 C 4.252073 4.648160 2.743438 0.000000 10 C 3.785245 5.352312 4.625133 2.762807 0.000000 11 H 2.152891 4.305047 4.983640 4.612005 2.757263 12 H 1.087835 2.479232 4.306990 5.336293 4.671308 13 S 4.840927 5.557670 4.128891 2.107521 2.774024 14 O 4.515158 5.819126 4.841080 2.723992 1.521655 15 O 4.794960 5.148482 3.936227 2.887894 3.829789 16 H 4.580906 5.984759 4.928622 2.722303 1.102392 17 H 4.080652 5.925362 5.553407 3.855833 1.100355 18 H 4.912946 5.520123 3.656263 1.089600 2.667195 19 H 4.851230 4.770914 2.477852 1.087478 3.848928 11 12 13 14 15 11 H 0.000000 12 H 2.488821 0.000000 13 S 4.757310 5.804376 0.000000 14 O 3.746276 5.405027 1.607795 0.000000 15 O 5.138442 5.652110 1.443153 2.734339 0.000000 16 H 3.642040 5.511422 3.122937 2.077978 4.390751 17 H 2.482161 4.781762 3.570101 2.054778 4.533838 18 H 4.918630 5.991669 2.570425 2.812182 3.686216 19 H 5.539990 5.916756 2.675517 3.672302 3.112179 16 17 18 19 16 H 0.000000 17 H 1.812368 0.000000 18 H 2.196295 3.734385 0.000000 19 H 3.762291 4.939258 1.777502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7358539 0.8369349 0.7101984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4443368092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000057 0.000002 -0.000264 Rot= 1.000000 -0.000025 0.000020 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) = -0.515584912848E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.14D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.37D-07 Max=5.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.54D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=4.14D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.44D-09 Max=6.84D-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 0.001724087 0.001987899 0.000682055 2 6 -0.001458680 0.001339709 0.002558788 3 6 -0.001866779 -0.002700498 -0.007983223 4 6 -0.002227906 -0.003143099 -0.007348084 5 6 -0.001483379 0.001161637 0.003286781 6 6 0.000817621 -0.001260877 0.002289763 7 1 -0.000077875 -0.000043349 0.000096253 8 1 0.000038127 0.000062654 0.000111576 9 6 -0.021275360 0.002469595 -0.027549834 10 6 -0.017369348 -0.008517983 -0.013596242 11 1 0.000009854 0.000060628 0.000251716 12 1 -0.000087161 0.000157503 0.000065187 13 16 0.018185215 -0.013030417 0.038459662 14 8 0.019717154 0.017494495 0.009480183 15 8 0.005831657 0.004297144 0.002814546 16 1 0.001141339 0.000623069 -0.000243406 17 1 -0.000429325 -0.000337447 -0.000771820 18 1 0.000324724 -0.000616943 -0.000350033 19 1 -0.001513964 -0.000003718 -0.002253868 ------------------------------------------------------------------- Cartesian Forces: Max 0.038459662 RMS 0.009172228 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 = 0.000007655 at pt 33 Maximum DWI gradient std dev = 0.004211302 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 = 0.29934 NET REACTION COORDINATE UP TO THIS POINT = 2.69317 # 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 2.636542 -1.037217 -0.254143 2 6 0 1.548372 -1.359447 0.547201 3 6 0 0.576048 -0.379910 0.851265 4 6 0 0.748477 0.934202 0.366278 5 6 0 1.862144 1.250884 -0.434045 6 6 0 2.796566 0.270447 -0.748825 7 1 0 3.367372 -1.801919 -0.516159 8 1 0 1.416757 -2.376413 0.911664 9 6 0 -0.736920 -0.731078 1.397061 10 6 0 -0.419503 1.847777 0.488741 11 1 0 1.972959 2.259581 -0.829728 12 1 0 3.645595 0.504235 -1.387670 13 16 0 -1.974103 -0.321198 -0.206362 14 8 0 -1.574750 1.250741 -0.241910 15 8 0 -1.702650 -1.303009 -1.231528 16 1 0 -0.781651 1.992491 1.521638 17 1 0 -0.301242 2.822527 -0.012647 18 1 0 -1.120138 -0.084658 2.189100 19 1 0 -0.859878 -1.770436 1.698746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389280 0.000000 3 C 2.428912 1.413280 0.000000 4 C 2.799322 2.435855 1.411323 0.000000 5 C 2.422284 2.806265 2.442448 1.407501 0.000000 6 C 1.407232 2.427803 2.813175 2.424602 1.390499 7 H 1.089741 2.152970 3.418106 3.888916 3.404711 8 H 2.154165 1.088290 2.167132 3.421142 3.894430 9 C 3.768347 2.517870 1.464615 2.458063 3.746499 10 C 4.267842 3.763275 2.466807 1.487882 2.532534 11 H 3.411820 3.895327 3.426954 2.164814 1.089181 12 H 2.163133 3.408135 3.900854 3.413869 2.155826 13 S 4.666155 3.748819 2.761393 3.052275 4.152116 14 O 4.792690 4.146043 2.912042 2.422287 3.442260 15 O 4.455840 3.706239 3.222205 3.683221 4.457140 16 H 4.900669 4.196906 2.814432 2.190005 3.371101 17 H 4.856595 4.606887 3.430974 2.193460 2.707005 18 H 4.581423 3.382582 2.180372 2.802226 4.190294 19 H 4.071404 2.700858 2.171099 3.417212 4.592012 6 7 8 9 10 6 C 0.000000 7 H 2.162095 0.000000 8 H 3.415694 2.484678 0.000000 9 C 4.253634 4.653207 2.753373 0.000000 10 C 3.789807 5.354487 4.625418 2.752506 0.000000 11 H 2.154421 4.305635 4.983397 4.609346 2.762574 12 H 1.087948 2.480984 4.307295 5.337337 4.674510 13 S 4.837726 5.551564 4.119687 2.066298 2.757608 14 O 4.508475 5.815370 4.841084 2.704772 1.491609 15 O 4.790794 5.144491 3.933976 2.858185 3.812249 16 H 4.574283 5.980347 4.928730 2.726783 1.104069 17 H 4.080623 5.924336 5.552913 3.847752 1.102503 18 H 4.908978 5.514087 3.649633 1.091806 2.667661 19 H 4.850298 4.772467 2.483902 1.089219 3.840509 11 12 13 14 15 11 H 0.000000 12 H 2.488022 0.000000 13 S 4.756921 5.801537 0.000000 14 O 3.734906 5.396485 1.622264 0.000000 15 O 5.134549 5.647498 1.445201 2.741778 0.000000 16 H 3.631546 5.502679 3.124272 2.071062 4.391865 17 H 2.481233 4.779403 3.566370 2.035901 4.524341 18 H 4.916912 5.987678 2.554103 2.810653 3.677553 19 H 5.537073 5.916027 2.640307 3.661243 3.084682 16 17 18 19 16 H 0.000000 17 H 1.809359 0.000000 18 H 2.207855 3.737646 0.000000 19 H 3.767904 4.933178 1.774833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7446997 0.8404081 0.7112428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7945115710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000060 0.000001 -0.000310 Rot= 1.000000 -0.000036 0.000036 0.000018 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) = -0.562365653348E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.37D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.97D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.05D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.44D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.85D-08 Max=3.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.01D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438639 0.001581014 0.001274264 2 6 -0.001213807 0.000834908 0.002065540 3 6 -0.003072748 -0.002748285 -0.008077231 4 6 -0.002531245 -0.002654828 -0.006953169 5 6 -0.000829615 0.001041658 0.002590127 6 6 0.000802515 -0.000642483 0.002301004 7 1 -0.000021039 -0.000008985 0.000159549 8 1 0.000059526 0.000049638 0.000151652 9 6 -0.018423311 0.001571075 -0.025303490 10 6 -0.010090300 -0.004526312 -0.009645654 11 1 0.000067335 0.000085496 0.000272603 12 1 -0.000036104 0.000135468 0.000114337 13 16 0.015892808 -0.012076992 0.036464796 14 8 0.012374225 0.012712504 0.005017833 15 8 0.006125220 0.005023375 0.003143942 16 1 0.000896146 0.000511224 -0.000272453 17 1 -0.000145760 -0.000157157 -0.000619517 18 1 0.000084835 -0.000644189 -0.000555653 19 1 -0.001377321 -0.000087127 -0.002128479 ------------------------------------------------------------------- Cartesian Forces: Max 0.036464796 RMS 0.007856794 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 = 0.000005631 at pt 33 Maximum DWI gradient std dev = 0.004165011 at pt 35 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 = 0.29906 NET REACTION COORDINATE UP TO THIS POINT = 2.99222 # 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 2.637865 -1.035781 -0.252573 2 6 0 1.547196 -1.358827 0.549005 3 6 0 0.572554 -0.382616 0.842999 4 6 0 0.745936 0.931692 0.359526 5 6 0 1.861624 1.251858 -0.431783 6 6 0 2.797405 0.270027 -0.746497 7 1 0 3.367529 -1.801803 -0.513751 8 1 0 1.417520 -2.375905 0.913705 9 6 0 -0.753984 -0.730105 1.372932 10 6 0 -0.426769 1.844927 0.480551 11 1 0 1.974153 2.260750 -0.826355 12 1 0 3.645576 0.505689 -1.385965 13 16 0 -1.968644 -0.325554 -0.193054 14 8 0 -1.567700 1.258820 -0.239481 15 8 0 -1.697887 -1.298975 -1.229084 16 1 0 -0.772413 1.998302 1.519055 17 1 0 -0.301624 2.821458 -0.019266 18 1 0 -1.120506 -0.091935 2.182609 19 1 0 -0.875132 -1.771876 1.674241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391562 0.000000 3 C 2.427429 1.410442 0.000000 4 C 2.797322 2.434009 1.411104 0.000000 5 C 2.422387 2.806508 2.440959 1.404791 0.000000 6 C 1.405186 2.427861 2.811121 2.422728 1.392380 7 H 1.089685 2.153901 3.415663 3.886819 3.405776 8 H 2.155314 1.088242 2.166141 3.420284 3.894641 9 C 3.773638 2.523802 1.470129 2.457299 3.745207 10 C 4.269418 3.763677 2.468190 1.491268 2.533936 11 H 3.411283 3.895542 3.426165 2.163614 1.089134 12 H 2.162449 3.409358 3.898824 3.411177 2.156320 13 S 4.661319 3.738908 2.744877 3.042196 4.149238 14 O 4.790839 4.144438 2.906331 2.412205 3.434719 15 O 4.452145 3.700776 3.207513 3.670399 4.451130 16 H 4.896358 4.194270 2.816871 2.188047 3.361711 17 H 4.855237 4.606067 3.431294 2.193646 2.704341 18 H 4.576714 3.374954 2.178418 2.802687 4.187354 19 H 4.073769 2.702672 2.171819 3.415497 4.590004 6 7 8 9 10 6 C 0.000000 7 H 2.161409 0.000000 8 H 3.414866 2.483900 0.000000 9 C 4.254950 4.657787 2.763146 0.000000 10 C 3.792263 5.355742 4.626494 2.744850 0.000000 11 H 2.155713 4.306223 4.983595 4.607039 2.765021 12 H 1.088049 2.482455 4.307702 5.338054 4.675621 13 S 4.834898 5.545891 4.110348 2.022714 2.746290 14 O 4.504322 5.813701 4.842789 2.686602 1.470949 15 O 4.785635 5.140329 3.931550 2.825783 3.797724 16 H 4.567632 5.975971 4.929092 2.732379 1.105207 17 H 4.079540 5.922984 5.553240 3.841411 1.104125 18 H 4.905172 5.507855 3.642556 1.094156 2.670151 19 H 4.849419 4.773717 2.489883 1.091216 3.834995 11 12 13 14 15 11 H 0.000000 12 H 2.487380 0.000000 13 S 4.757697 5.799436 0.000000 14 O 3.727332 5.390721 1.634978 0.000000 15 O 5.130079 5.642164 1.447140 2.745647 0.000000 16 H 3.621250 5.494148 3.124515 2.066825 4.390991 17 H 2.478901 4.776091 3.565507 2.023185 4.515659 18 H 4.915883 5.983930 2.533317 2.809101 3.664691 19 H 5.534752 5.915147 2.602770 3.650631 3.054481 16 17 18 19 16 H 0.000000 17 H 1.807114 0.000000 18 H 2.220488 3.742550 0.000000 19 H 3.774769 4.929056 1.772244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538513 0.8439105 0.7121191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1322944056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000044 -0.000002 -0.000332 Rot= 1.000000 -0.000048 0.000054 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) = -0.601261529208E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=6.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.64D-09 Max=5.70D-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 0.001173881 0.001234986 0.001800293 2 6 -0.001099265 0.000392892 0.001481976 3 6 -0.003821779 -0.002612075 -0.008101553 4 6 -0.002475054 -0.002220318 -0.006335647 5 6 -0.000209842 0.000872093 0.001885912 6 6 0.000859541 -0.000191850 0.002262475 7 1 0.000042136 0.000027005 0.000237627 8 1 0.000062603 0.000041051 0.000179586 9 6 -0.014928379 0.000454242 -0.021782500 10 6 -0.004555083 -0.001296503 -0.006543094 11 1 0.000124128 0.000101394 0.000285447 12 1 0.000027920 0.000103920 0.000167294 13 16 0.012493583 -0.010696383 0.032904367 14 8 0.006445610 0.008691306 0.001576780 15 8 0.006318853 0.005533320 0.003239077 16 1 0.000678829 0.000430212 -0.000260623 17 1 0.000063219 -0.000019783 -0.000490789 18 1 -0.000070168 -0.000660822 -0.000623138 19 1 -0.001130733 -0.000184687 -0.001883488 ------------------------------------------------------------------- Cartesian Forces: Max 0.032904367 RMS 0.006598380 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 = 0.000003918 at pt 33 Maximum DWI gradient std dev = 0.003411782 at pt 35 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 = 0.29899 NET REACTION COORDINATE UP TO THIS POINT = 3.29121 # 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 2.639208 -1.034415 -0.250084 2 6 0 1.545839 -1.358566 0.550440 3 6 0 0.567691 -0.385667 0.833009 4 6 0 0.743036 0.929178 0.352108 5 6 0 1.861695 1.252826 -0.429848 6 6 0 2.798556 0.269943 -0.743721 7 1 0 3.368651 -1.801165 -0.509602 8 1 0 1.418351 -2.375398 0.916426 9 6 0 -0.770209 -0.730370 1.348558 10 6 0 -0.430240 1.844646 0.473662 11 1 0 1.976392 2.262321 -0.822162 12 1 0 3.646535 0.506964 -1.383093 13 16 0 -1.963776 -0.330120 -0.178792 14 8 0 -1.563635 1.265493 -0.239038 15 8 0 -1.691953 -1.293695 -1.226148 16 1 0 -0.763894 2.004350 1.515795 17 1 0 -0.299789 2.821791 -0.025846 18 1 0 -1.122266 -0.101128 2.174684 19 1 0 -0.889441 -1.775002 1.648669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393330 0.000000 3 C 2.425932 1.408245 0.000000 4 C 2.795317 2.432612 1.410967 0.000000 5 C 2.422460 2.807151 2.440064 1.402713 0.000000 6 C 1.403716 2.428208 2.809388 2.420867 1.393659 7 H 1.089653 2.154583 3.413447 3.884736 3.406485 8 H 2.156264 1.088185 2.165551 3.419756 3.895256 9 C 3.777859 2.528972 1.474648 2.457014 3.744691 10 C 4.270165 3.764486 2.469675 1.493128 2.533683 11 H 3.411021 3.896182 3.425765 2.162718 1.089103 12 H 2.162005 3.410524 3.897073 3.408738 2.156534 13 S 4.657099 3.729193 2.726748 3.032246 4.147647 14 O 4.790990 4.144610 2.901407 2.404847 3.430664 15 O 4.447346 3.693748 3.189143 3.655301 4.443791 16 H 4.892190 4.192373 2.819840 2.186550 3.353212 17 H 4.853690 4.605848 3.431900 2.193699 2.701274 18 H 4.571565 3.367210 2.176467 2.804044 4.185786 19 H 4.074935 2.703722 2.172276 3.414474 4.588760 6 7 8 9 10 6 C 0.000000 7 H 2.160858 0.000000 8 H 3.414511 2.483339 0.000000 9 C 4.256094 4.661494 2.771759 0.000000 10 C 3.792998 5.356335 4.628401 2.740753 0.000000 11 H 2.156774 4.306738 4.984229 4.605653 2.765048 12 H 1.088138 2.483479 4.308202 5.338589 4.675150 13 S 4.833118 5.541497 4.101396 1.979293 2.739897 14 O 4.502725 5.814210 4.845970 2.670853 1.458748 15 O 4.779369 5.136213 3.928702 2.792143 3.785559 16 H 4.561209 5.971776 4.929872 2.739836 1.105835 17 H 4.077624 5.921418 5.554337 3.837724 1.105142 18 H 4.901798 5.501259 3.634591 1.096528 2.675521 19 H 4.848366 4.773905 2.494506 1.093407 3.833191 11 12 13 14 15 11 H 0.000000 12 H 2.487026 0.000000 13 S 4.760210 5.798848 0.000000 14 O 3.723639 5.387958 1.646123 0.000000 15 O 5.124959 5.636174 1.448903 2.745959 0.000000 16 H 3.611337 5.486128 3.124274 2.065172 4.388240 17 H 2.475505 4.772213 3.567462 2.016140 4.507335 18 H 4.916163 5.980720 2.509866 2.808650 3.648619 19 H 5.533351 5.913884 2.565442 3.641782 3.023285 16 17 18 19 16 H 0.000000 17 H 1.805619 0.000000 18 H 2.235085 3.749968 0.000000 19 H 3.783771 4.927696 1.769958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7630102 0.8472881 0.7127679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4440268865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000001 -0.000014 -0.000321 Rot= 1.000000 -0.000057 0.000070 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) = -0.633081873802E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 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=9.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.72D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.28D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.35D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.31D-09 Max=5.64D-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 0.001001549 0.000958256 0.002185116 2 6 -0.001087884 0.000048735 0.000844183 3 6 -0.003999533 -0.002340145 -0.007903657 4 6 -0.002211633 -0.001788627 -0.005638830 5 6 0.000288508 0.000684343 0.001273789 6 6 0.000998163 0.000048970 0.002200033 7 1 0.000104017 0.000056418 0.000319538 8 1 0.000046044 0.000034612 0.000180810 9 6 -0.011022308 -0.000752510 -0.017149394 10 6 -0.001433358 0.000582844 -0.004710705 11 1 0.000171364 0.000103502 0.000282032 12 1 0.000096409 0.000069481 0.000219283 13 16 0.008240038 -0.008853722 0.027963353 14 8 0.002684908 0.005885960 -0.000357326 15 8 0.006360572 0.005784487 0.003042659 16 1 0.000508027 0.000375357 -0.000248318 17 1 0.000164420 0.000053169 -0.000412703 18 1 -0.000103019 -0.000669445 -0.000542175 19 1 -0.000806283 -0.000281685 -0.001547688 ------------------------------------------------------------------- Cartesian Forces: Max 0.027963353 RMS 0.005363036 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 = 0.000003174 at pt 19 Maximum DWI gradient std dev = 0.002975073 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 = 0.29915 NET REACTION COORDINATE UP TO THIS POINT = 3.59036 # 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 2.640752 -1.033086 -0.246473 2 6 0 1.544126 -1.358711 0.551223 3 6 0 0.561674 -0.389026 0.820977 4 6 0 0.739827 0.926675 0.343791 5 6 0 1.862445 1.253752 -0.428262 6 6 0 2.800292 0.270075 -0.740298 7 1 0 3.371184 -1.799920 -0.502908 8 1 0 1.418938 -2.374912 0.919555 9 6 0 -0.784495 -0.732536 1.325597 10 6 0 -0.431309 1.846231 0.467002 11 1 0 1.979965 2.264227 -0.817130 12 1 0 3.649005 0.507981 -1.378496 13 16 0 -1.960263 -0.334680 -0.163949 14 8 0 -1.561853 1.271222 -0.239986 15 8 0 -1.684510 -1.286853 -1.222839 16 1 0 -0.755793 2.011055 1.511538 17 1 0 -0.296520 2.823039 -0.033280 18 1 0 -1.123888 -0.112981 2.167175 19 1 0 -0.901114 -1.780572 1.623127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394611 0.000000 3 C 2.424217 1.406510 0.000000 4 C 2.793311 2.431649 1.410855 0.000000 5 C 2.422486 2.808146 2.439533 1.401184 0.000000 6 C 1.402691 2.428770 2.807740 2.419068 1.394470 7 H 1.089644 2.154993 3.411252 3.882687 3.406872 8 H 2.157069 1.088119 2.165262 3.419527 3.896217 9 C 3.780747 2.532632 1.478111 2.457739 3.745351 10 C 4.270488 3.765779 2.471373 1.494096 2.532555 11 H 3.410947 3.897182 3.425594 2.162111 1.089077 12 H 2.161698 3.411579 3.895371 3.406596 2.156599 13 S 4.654452 3.720330 2.707988 3.023128 4.148020 14 O 4.792887 4.146043 2.896797 2.399425 3.429514 15 O 4.441349 3.684637 3.166799 3.637505 4.434739 16 H 4.888140 4.191320 2.823647 2.185496 3.345370 17 H 4.852083 4.606154 3.432726 2.193717 2.698110 18 H 4.565612 3.358787 2.174758 2.806965 4.185981 19 H 4.074182 2.702988 2.172463 3.414465 4.588309 6 7 8 9 10 6 C 0.000000 7 H 2.160358 0.000000 8 H 3.414557 2.482998 0.000000 9 C 4.257211 4.663947 2.778018 0.000000 10 C 3.792768 5.356687 4.631011 2.740797 0.000000 11 H 2.157657 4.307147 4.985221 4.605877 2.763686 12 H 1.088214 2.483997 4.308748 5.339188 4.673943 13 S 4.833300 5.539508 4.093351 1.938935 2.737184 14 O 4.503434 5.816863 4.850148 2.659020 1.452102 15 O 4.771825 5.132405 3.924934 2.758953 3.773896 16 H 4.554944 5.967701 4.931187 2.750035 1.106124 17 H 4.075260 5.919827 5.556022 3.837549 1.105714 18 H 4.898911 5.493704 3.624756 1.098768 2.684915 19 H 4.846786 4.772099 2.496176 1.095675 3.835498 11 12 13 14 15 11 H 0.000000 12 H 2.487012 0.000000 13 S 4.765119 5.800784 0.000000 14 O 3.723390 5.388115 1.656331 0.000000 15 O 5.118901 5.629568 1.450490 2.743135 0.000000 16 H 3.601550 5.478483 3.124176 2.065169 4.383552 17 H 2.471654 4.768256 3.571597 2.012941 4.498086 18 H 4.918445 5.978118 2.486527 2.811095 3.631042 19 H 5.533161 5.911920 2.531016 3.636099 2.992823 16 17 18 19 16 H 0.000000 17 H 1.804635 0.000000 18 H 2.253194 3.761217 0.000000 19 H 3.796051 4.929751 1.768184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720291 0.8503865 0.7131407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7235849930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000084 -0.000045 -0.000280 Rot= 1.000000 -0.000060 0.000084 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) = -0.658220190961E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.56D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.16D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=5.58D-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 0.000967061 0.000719452 0.002380372 2 6 -0.001084850 -0.000197812 0.000181247 3 6 -0.003627663 -0.001973159 -0.007318124 4 6 -0.001883166 -0.001375297 -0.004970368 5 6 0.000622639 0.000486937 0.000786448 6 6 0.001200552 0.000126949 0.002147778 7 1 0.000158330 0.000074584 0.000387814 8 1 0.000014179 0.000026177 0.000145284 9 6 -0.007046525 -0.001844176 -0.011853248 10 6 -0.000174295 0.001254251 -0.003854929 11 1 0.000200636 0.000089905 0.000256904 12 1 0.000160964 0.000041545 0.000268285 13 16 0.003643823 -0.006602280 0.022091740 14 8 0.000605276 0.003992939 -0.001066343 15 8 0.006171424 0.005807984 0.002573955 16 1 0.000381091 0.000330456 -0.000248767 17 1 0.000171324 0.000066100 -0.000386840 18 1 -0.000022563 -0.000668935 -0.000353528 19 1 -0.000458238 -0.000355621 -0.001167681 ------------------------------------------------------------------- Cartesian Forces: Max 0.022091740 RMS 0.004126176 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 = 0.000002627 at pt 28 Maximum DWI gradient std dev = 0.003636316 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 = 0.29906 NET REACTION COORDINATE UP TO THIS POINT = 3.88942 # 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 2.642906 -1.031806 -0.241506 2 6 0 1.541959 -1.359345 0.550888 3 6 0 0.554900 -0.392666 0.806759 4 6 0 0.736238 0.924138 0.334076 5 6 0 1.863966 1.254550 -0.427066 6 6 0 2.803078 0.270315 -0.735821 7 1 0 3.375807 -1.798017 -0.492740 8 1 0 1.418838 -2.374592 0.922327 9 6 0 -0.795513 -0.737307 1.306166 10 6 0 -0.431302 1.848819 0.459346 11 1 0 1.985143 2.266289 -0.811412 12 1 0 3.653805 0.508822 -1.371216 13 16 0 -1.959088 -0.338871 -0.148956 14 8 0 -1.561984 1.276267 -0.241712 15 8 0 -1.675158 -1.277879 -1.219359 16 1 0 -0.747715 2.018789 1.505654 17 1 0 -0.292842 2.824438 -0.043019 18 1 0 -1.123141 -0.128472 2.162516 19 1 0 -0.908338 -1.789379 1.598757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395441 0.000000 3 C 2.422215 1.405070 0.000000 4 C 2.791486 2.431150 1.410775 0.000000 5 C 2.422520 2.809365 2.439119 1.400100 0.000000 6 C 1.401971 2.429369 2.805959 2.417435 1.394984 7 H 1.089653 2.155132 3.408992 3.880861 3.407073 8 H 2.157759 1.088049 2.165127 3.419590 3.897393 9 C 3.782161 2.533999 1.480473 2.460004 3.747588 10 C 4.270825 3.767553 2.473367 1.494616 2.531232 11 H 3.410993 3.898397 3.425510 2.161777 1.089046 12 H 2.161411 3.412394 3.893516 3.404807 2.156630 13 S 4.654790 3.713284 2.690059 3.015509 4.151154 14 O 4.796696 4.148388 2.892373 2.395276 3.431029 15 O 4.434234 3.672908 3.140368 3.616195 4.423384 16 H 4.884158 4.191178 2.828493 2.184713 3.337715 17 H 4.850631 4.606871 3.433737 2.193706 2.695154 18 H 4.558337 3.348902 2.173407 2.812200 4.188256 19 H 4.070850 2.699428 2.172356 3.415731 4.588587 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.414836 2.482857 0.000000 9 C 4.258506 4.664878 2.780537 0.000000 10 C 3.792270 5.357234 4.634066 2.745506 0.000000 11 H 2.158389 4.307445 4.986414 4.608446 2.761940 12 H 1.088278 2.484052 4.309233 5.340192 4.672756 13 S 4.836708 5.541516 4.086831 1.905266 2.736814 14 O 4.506645 5.822028 4.854797 2.652901 1.448357 15 O 4.762910 5.129402 3.919492 2.728419 3.760514 16 H 4.548572 5.963642 4.933154 2.763719 1.106240 17 H 4.072866 5.918473 5.558026 3.841745 1.106063 18 H 4.896385 5.484368 3.611755 1.100616 2.699835 19 H 4.844296 4.767424 2.493146 1.097813 3.842175 11 12 13 14 15 11 H 0.000000 12 H 2.487268 0.000000 13 S 4.773120 5.806640 0.000000 14 O 3.726502 5.391586 1.665823 0.000000 15 O 5.111297 5.622562 1.451935 2.737200 0.000000 16 H 3.591457 5.470810 3.124695 2.065831 4.376513 17 H 2.468030 4.764683 3.576888 2.011724 4.485931 18 H 4.923470 5.976003 2.466978 2.818898 3.614269 19 H 5.534401 5.908944 2.502509 3.634936 2.965034 16 17 18 19 16 H 0.000000 17 H 1.803987 0.000000 18 H 2.276651 3.778023 0.000000 19 H 3.812691 4.935744 1.767082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7808747 0.8529407 0.7131480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9608629005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000218 -0.000102 -0.000211 Rot= 1.000000 -0.000055 0.000095 0.000008 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) = -0.677174153076E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.57D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.24D-06 Max=9.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.42D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.17D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.00D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.76D-09 Max=5.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078081 0.000489341 0.002356192 2 6 -0.000976639 -0.000359222 -0.000452501 3 6 -0.002839631 -0.001564534 -0.006249411 4 6 -0.001551008 -0.001052509 -0.004355960 5 6 0.000787086 0.000266527 0.000401024 6 6 0.001442052 0.000128953 0.002127509 7 1 0.000197999 0.000081487 0.000420952 8 1 -0.000022457 0.000011122 0.000072126 9 6 -0.003568290 -0.002532575 -0.006772389 10 6 0.000082632 0.001147191 -0.003492159 11 1 0.000203322 0.000061446 0.000208004 12 1 0.000215234 0.000029052 0.000313497 13 16 -0.000439924 -0.004206830 0.016120631 14 8 -0.000630809 0.002543921 -0.001040668 15 8 0.005657298 0.005660498 0.001931127 16 1 0.000287080 0.000281905 -0.000255347 17 1 0.000119787 0.000034720 -0.000393209 18 1 0.000114946 -0.000644770 -0.000137374 19 1 -0.000156759 -0.000375724 -0.000802043 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120631 RMS 0.003025939 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 = 0.000001773 at pt 33 Maximum DWI gradient std dev = 0.004794186 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 = 0.29844 NET REACTION COORDINATE UP TO THIS POINT = 4.18786 # 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 2.646265 -1.030698 -0.235238 2 6 0 1.539571 -1.360556 0.548872 3 6 0 0.548265 -0.396456 0.791283 4 6 0 0.732311 0.921427 0.322745 5 6 0 1.866248 1.254971 -0.426434 6 6 0 2.807506 0.270632 -0.729844 7 1 0 3.383124 -1.795559 -0.478953 8 1 0 1.417640 -2.374823 0.923199 9 6 0 -0.801988 -0.744681 1.292609 10 6 0 -0.431207 1.851376 0.449837 11 1 0 1.991664 2.268028 -0.805798 12 1 0 3.661872 0.509875 -1.360152 13 16 0 -1.961072 -0.342118 -0.134669 14 8 0 -1.564356 1.280280 -0.243524 15 8 0 -1.664097 -1.266335 -1.216127 16 1 0 -0.739553 2.027429 1.497607 17 1 0 -0.289994 2.824876 -0.056465 18 1 0 -1.118018 -0.147458 2.162829 19 1 0 -0.909882 -1.801203 1.577338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395854 0.000000 3 C 2.420251 1.403902 0.000000 4 C 2.790226 2.431100 1.410750 0.000000 5 C 2.422657 2.810502 2.438674 1.399406 0.000000 6 C 1.401461 2.429722 2.804105 2.416177 1.395330 7 H 1.089666 2.155073 3.406966 3.879632 3.407258 8 H 2.158279 1.087991 2.164983 3.419866 3.898483 9 C 3.782403 2.532853 1.481813 2.463863 3.751427 10 C 4.271594 3.769653 2.475621 1.494902 2.530188 11 H 3.411105 3.899505 3.425426 2.161693 1.089004 12 H 2.161077 3.412777 3.891614 3.403506 2.156679 13 S 4.659594 3.709305 2.675278 3.009998 4.157428 14 O 4.803126 4.151658 2.888846 2.392512 3.435570 15 O 4.426838 3.658906 3.111419 3.591267 4.409528 16 H 4.880436 4.192010 2.834182 2.184015 3.329988 17 H 4.849642 4.607774 3.434870 2.193633 2.692741 18 H 4.549799 3.337551 2.172473 2.819954 4.192486 19 H 4.065132 2.692904 2.171955 3.418115 4.589358 6 7 8 9 10 6 C 0.000000 7 H 2.159498 0.000000 8 H 3.415071 2.482882 0.000000 9 C 4.260237 4.664541 2.778592 0.000000 10 C 3.792052 5.358350 4.637140 2.754497 0.000000 11 H 2.158925 4.307637 4.987484 4.613482 2.760529 12 H 1.088332 2.483795 4.309495 5.342012 4.672150 13 S 4.844485 5.549005 4.082483 1.882195 2.737436 14 O 4.513211 5.830418 4.859354 2.653559 1.446004 15 O 4.753312 5.128153 3.911850 2.703537 3.743739 16 H 4.541970 5.959740 4.935914 2.780380 1.106297 17 H 4.070885 5.917661 5.559912 3.850178 1.106338 18 H 4.894088 5.473165 3.595470 1.101741 2.720550 19 H 4.840926 4.760070 2.484813 1.099523 3.852496 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 S 4.784078 5.817663 0.000000 14 O 3.733239 5.399430 1.673741 0.000000 15 O 5.101439 5.616192 1.453245 2.727848 0.000000 16 H 3.580936 5.462810 3.125890 2.066414 4.366694 17 H 2.465267 4.761940 3.581686 2.011160 4.468890 18 H 4.931272 5.974181 2.455022 2.833406 3.601033 19 H 5.536872 5.905156 2.482921 3.638600 2.942511 16 17 18 19 16 H 0.000000 17 H 1.803653 0.000000 18 H 2.305622 3.800745 0.000000 19 H 3.833249 4.945117 1.766633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7895694 0.8545033 0.7126692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1368590133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000383 -0.000176 -0.000133 Rot= 1.000000 -0.000041 0.000101 -0.000004 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) = -0.691324469446E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.29D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.88D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.55D-09 Max=5.36D-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 0.001272627 0.000285097 0.002133414 2 6 -0.000714572 -0.000447875 -0.000935384 3 6 -0.001919954 -0.001207236 -0.004852459 4 6 -0.001229874 -0.000884781 -0.003774378 5 6 0.000798030 0.000021499 0.000095723 6 6 0.001685943 0.000133514 0.002129231 7 1 0.000213655 0.000079769 0.000405002 8 1 -0.000047186 -0.000012027 -0.000019183 9 6 -0.001278668 -0.002568370 -0.003125898 10 6 -0.000029644 0.000690386 -0.003282361 11 1 0.000175022 0.000024914 0.000139787 12 1 0.000251874 0.000034971 0.000351082 13 16 -0.002956661 -0.002236054 0.011264899 14 8 -0.001535265 0.001375476 -0.000649371 15 8 0.004795325 0.005393504 0.001290515 16 1 0.000220707 0.000229392 -0.000259544 17 1 0.000052205 -0.000018405 -0.000404409 18 1 0.000221717 -0.000571620 0.000008847 19 1 0.000024717 -0.000322154 -0.000515512 ------------------------------------------------------------------- Cartesian Forces: Max 0.011264899 RMS 0.002259344 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 = 0.000000683 at pt 33 Maximum DWI gradient std dev = 0.005311192 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 = 0.29794 NET REACTION COORDINATE UP TO THIS POINT = 4.48579 # 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 2.651184 -1.029880 -0.228280 2 6 0 1.537569 -1.362303 0.545116 3 6 0 0.542852 -0.400228 0.776529 4 6 0 0.728366 0.918333 0.310404 5 6 0 1.868993 1.254679 -0.426566 6 6 0 2.813878 0.271107 -0.722283 7 1 0 3.392821 -1.792884 -0.463144 8 1 0 1.415501 -2.376044 0.920749 9 6 0 -0.804324 -0.753077 1.284979 10 6 0 -0.431578 1.852926 0.438505 11 1 0 1.998286 2.268775 -0.801701 12 1 0 3.673419 0.511741 -1.345067 13 16 0 -1.965721 -0.344161 -0.121868 14 8 0 -1.569412 1.282782 -0.244567 15 8 0 -1.652677 -1.252596 -1.213629 16 1 0 -0.731428 2.036351 1.487551 17 1 0 -0.288818 2.823349 -0.073790 18 1 0 -1.108914 -0.167159 2.167363 19 1 0 -0.907156 -1.813769 1.560282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395989 0.000000 3 C 2.418918 1.403069 0.000000 4 C 2.789792 2.431296 1.410777 0.000000 5 C 2.422880 2.811157 2.438197 1.399029 0.000000 6 C 1.401097 2.429670 2.802622 2.415514 1.395590 7 H 1.089662 2.154982 3.405672 3.879226 3.407497 8 H 2.158550 1.087967 2.164755 3.420175 3.899111 9 C 3.782474 2.530418 1.482534 2.468308 3.755941 10 C 4.273007 3.771817 2.477999 1.495107 2.529599 11 H 3.411188 3.900116 3.425299 2.161751 1.088960 12 H 2.160734 3.412724 3.890155 3.402828 2.156747 13 S 4.668763 3.708709 2.665183 3.006469 4.165832 14 O 4.812701 4.156128 2.887355 2.391778 3.443333 15 O 4.420830 3.644570 3.083441 3.564405 4.394093 16 H 4.877285 4.193731 2.840116 2.183263 3.322204 17 H 4.849211 4.608516 3.436011 2.193480 2.690971 18 H 4.541115 3.326248 2.171882 2.828814 4.197382 19 H 4.058968 2.685342 2.171380 3.420747 4.590201 6 7 8 9 10 6 C 0.000000 7 H 2.159256 0.000000 8 H 3.415029 2.482948 0.000000 9 C 4.262563 4.664028 2.773862 0.000000 10 C 3.792436 5.360124 4.639876 2.765269 0.000000 11 H 2.159207 4.307717 4.988067 4.619572 2.759580 12 H 1.088382 2.483510 4.309457 5.344819 4.672356 13 S 4.856297 5.561407 4.080228 1.869565 2.737664 14 O 4.523818 5.842196 4.863607 2.658870 1.444410 15 O 4.744809 5.129541 3.902745 2.685566 3.723560 16 H 4.535267 5.956314 4.939615 2.797724 1.106369 17 H 4.069547 5.917405 5.561250 3.860418 1.106593 18 H 4.891874 5.461516 3.578531 1.102123 2.743807 19 H 4.837655 4.752314 2.473841 1.100652 3.863834 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 S 4.796140 5.833411 0.000000 14 O 3.743134 5.412290 1.679005 0.000000 15 O 5.089133 5.612261 1.454370 2.715539 0.000000 16 H 3.570158 5.454433 3.127386 2.066475 4.354566 17 H 2.463383 4.760148 3.584332 2.010581 4.446648 18 H 4.940021 5.972334 2.450719 2.851630 3.592347 19 H 5.539650 5.901756 2.471829 3.644817 2.926653 16 17 18 19 16 H 0.000000 17 H 1.803622 0.000000 18 H 2.336685 3.826025 0.000000 19 H 3.854815 4.955341 1.766515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7983790 0.8548094 0.7116912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2476737669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000506 -0.000223 -0.000091 Rot= 1.000000 -0.000014 0.000100 -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) = -0.702454877906E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.72D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.14D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.18D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.78D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.39D-09 Max=5.70D-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 0.001426490 0.000153766 0.001832377 2 6 -0.000389755 -0.000482617 -0.001160797 3 6 -0.001177744 -0.000973939 -0.003561804 4 6 -0.000947206 -0.000839455 -0.003232855 5 6 0.000715730 -0.000202994 -0.000124129 6 6 0.001861085 0.000167504 0.002114916 7 1 0.000206696 0.000071693 0.000354735 8 1 -0.000050378 -0.000034852 -0.000091700 9 6 -0.000234587 -0.002090989 -0.001318981 10 6 -0.000173723 0.000237036 -0.003078782 11 1 0.000129220 -0.000006209 0.000068808 12 1 0.000264337 0.000050037 0.000374190 13 16 -0.003718506 -0.001118427 0.008108533 14 8 -0.002169401 0.000605508 -0.000127080 15 8 0.003744549 0.005025187 0.000774806 16 1 0.000181713 0.000186461 -0.000258330 17 1 0.000002380 -0.000068923 -0.000403093 18 1 0.000249217 -0.000447064 0.000055862 19 1 0.000079884 -0.000231723 -0.000326675 ------------------------------------------------------------------- Cartesian Forces: Max 0.008108533 RMS 0.001803665 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 = 0.000000129 at pt 32 Maximum DWI gradient std dev = 0.005679824 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 = 0.29850 NET REACTION COORDINATE UP TO THIS POINT = 4.78429 # 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 2.657524 -1.029289 -0.221143 2 6 0 1.536394 -1.364454 0.540214 3 6 0 0.538981 -0.404013 0.763481 4 6 0 0.724676 0.914712 0.297740 5 6 0 1.871859 1.253562 -0.427465 6 6 0 2.822008 0.271840 -0.713364 7 1 0 3.403997 -1.790253 -0.447018 8 1 0 1.413113 -2.378325 0.915129 9 6 0 -0.804311 -0.760723 1.280862 10 6 0 -0.432434 1.853212 0.425836 11 1 0 2.003908 2.268252 -0.799944 12 1 0 3.687805 0.514757 -1.326596 13 16 0 -1.971645 -0.345427 -0.110473 14 8 0 -1.577010 1.283981 -0.244146 15 8 0 -1.642333 -1.237471 -1.212119 16 1 0 -0.723064 2.045402 1.476038 17 1 0 -0.289108 2.819658 -0.094280 18 1 0 -1.097943 -0.184334 2.173184 19 1 0 -0.903012 -1.824727 1.547519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418404 1.402543 0.000000 4 C 2.790032 2.431517 1.410827 0.000000 5 C 2.423065 2.811218 2.437718 1.398846 0.000000 6 C 1.400812 2.429346 2.801797 2.415454 1.395815 7 H 1.089637 2.154965 3.405186 3.879467 3.407733 8 H 2.158604 1.087977 2.164489 3.420411 3.899180 9 C 3.783179 2.528230 1.483023 2.472127 3.760001 10 C 4.274953 3.773955 2.480466 1.495357 2.529321 11 H 3.411158 3.900147 3.425100 2.161809 1.088933 12 H 2.160459 3.412474 3.889428 3.402729 2.156833 13 S 4.680717 3.710545 2.659035 3.004119 4.174897 14 O 4.825249 4.162057 2.888262 2.393274 3.453872 15 O 4.417481 3.631956 3.058722 3.537555 4.378409 16 H 4.874682 4.196193 2.846073 2.182384 3.314206 17 H 4.849033 4.608886 3.437083 2.193230 2.689507 18 H 4.533242 3.316475 2.171415 2.836747 4.201267 19 H 4.054417 2.679032 2.170826 3.422840 4.590896 6 7 8 9 10 6 C 0.000000 7 H 2.159139 0.000000 8 H 3.414726 2.482920 0.000000 9 C 4.265362 4.664264 2.769001 0.000000 10 C 3.793403 5.362361 4.642344 2.775250 0.000000 11 H 2.159269 4.307699 4.988106 4.624991 2.758724 12 H 1.088423 2.483400 4.309232 5.348344 4.673205 13 S 4.870689 5.576586 4.079353 1.863050 2.736935 14 O 4.538277 5.856835 4.867982 2.665245 1.443245 15 O 4.738895 5.133848 3.893904 2.672925 3.701226 16 H 4.528415 5.953405 4.944415 2.814077 1.106493 17 H 4.068622 5.917325 5.561969 3.869830 1.106835 18 H 4.889405 5.450863 3.563945 1.102127 2.765451 19 H 4.835593 4.746546 2.463904 1.101341 3.873867 11 12 13 14 15 11 H 0.000000 12 H 2.487492 0.000000 13 S 4.807464 5.852200 0.000000 14 O 3.755087 5.429704 1.681837 0.000000 15 O 5.074945 5.611932 1.455271 2.701659 0.000000 16 H 3.558952 5.445493 3.129223 2.065918 4.341486 17 H 2.461693 4.758887 3.584545 2.009840 4.420530 18 H 4.947338 5.969973 2.450387 2.868613 3.586884 19 H 5.541953 5.899942 2.465612 3.650809 2.916688 16 17 18 19 16 H 0.000000 17 H 1.803799 0.000000 18 H 2.366066 3.849621 0.000000 19 H 3.874969 4.964141 1.766449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076432 0.8540328 0.7103127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3114221892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000560 -0.000216 -0.000099 Rot= 1.000000 0.000022 0.000099 -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) = -0.711725463797E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.12D-06 Max=8.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.10D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.05D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.71D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.28D-09 Max=5.76D-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 0.001474613 0.000096235 0.001574380 2 6 -0.000116181 -0.000480257 -0.001161240 3 6 -0.000686796 -0.000838467 -0.002645679 4 6 -0.000726357 -0.000825431 -0.002773219 5 6 0.000617102 -0.000353571 -0.000260550 6 6 0.001908820 0.000209332 0.002054743 7 1 0.000190176 0.000061334 0.000300322 8 1 -0.000038998 -0.000046540 -0.000126295 9 6 0.000136508 -0.001497790 -0.000626215 10 6 -0.000236217 -0.000047714 -0.002844904 11 1 0.000088010 -0.000025712 0.000013670 12 1 0.000254222 0.000061721 0.000379514 13 16 -0.003531128 -0.000689548 0.006145318 14 8 -0.002488772 0.000226982 0.000395142 15 8 0.002711439 0.004558109 0.000369533 16 1 0.000165018 0.000160498 -0.000253811 17 1 -0.000023074 -0.000104678 -0.000388518 18 1 0.000227048 -0.000309984 0.000050666 19 1 0.000074567 -0.000154518 -0.000202857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006145318 RMS 0.001503593 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 = 0.000000053 at pt 25 Maximum DWI gradient std dev = 0.006231736 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 = 0.29908 NET REACTION COORDINATE UP TO THIS POINT = 5.08337 # 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 2.664938 -1.028788 -0.213887 2 6 0 1.536135 -1.366866 0.534867 3 6 0 0.536394 -0.407881 0.751881 4 6 0 0.721317 0.910597 0.284985 5 6 0 1.874719 1.251774 -0.429006 6 6 0 2.831430 0.272848 -0.703389 7 1 0 3.416035 -1.787679 -0.431085 8 1 0 1.411094 -2.381352 0.907605 9 6 0 -0.803204 -0.766943 1.278269 10 6 0 -0.433489 1.852564 0.412277 11 1 0 2.008366 2.266653 -0.800396 12 1 0 3.704107 0.518805 -1.305610 13 16 0 -1.977875 -0.346470 -0.100183 14 8 0 -1.586589 1.284433 -0.241834 15 8 0 -1.633880 -1.221692 -1.211709 16 1 0 -0.713889 2.054972 1.463529 17 1 0 -0.290242 2.814166 -0.117256 18 1 0 -1.086551 -0.197524 2.178273 19 1 0 -0.898977 -1.833253 1.538490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396111 0.000000 3 C 2.418456 1.402222 0.000000 4 C 2.790654 2.431708 1.410877 0.000000 5 C 2.423155 2.810865 2.437224 1.398757 0.000000 6 C 1.400566 2.428936 2.801498 2.415820 1.396023 7 H 1.089605 2.155034 3.405228 3.880072 3.407922 8 H 2.158541 1.088004 2.164241 3.420582 3.898857 9 C 3.784588 2.526868 1.483420 2.474857 3.763147 10 C 4.277209 3.776131 2.483066 1.495687 2.529136 11 H 3.411013 3.899793 3.424821 2.161814 1.088932 12 H 2.160272 3.412215 3.889270 3.403019 2.156928 13 S 4.694060 3.713860 2.655435 3.002367 4.183896 14 O 4.840170 4.169418 2.891099 2.396605 3.466519 15 O 4.417318 3.622237 3.037773 3.511937 4.363591 16 H 4.872347 4.199284 2.852244 2.181370 3.305708 17 H 4.848785 4.608898 3.438069 2.192858 2.687994 18 H 4.526267 3.308568 2.170897 2.842685 4.203271 19 H 4.052096 2.674798 2.170422 3.424229 4.591495 6 7 8 9 10 6 C 0.000000 7 H 2.159093 0.000000 8 H 3.414299 2.482806 0.000000 9 C 4.268337 4.665380 2.765290 0.000000 10 C 3.794721 5.364836 4.644769 2.783603 0.000000 11 H 2.159191 4.307614 4.987781 4.629091 2.757662 12 H 1.088453 2.483475 4.308960 5.352143 4.674372 13 S 4.886392 5.592928 4.079399 1.859241 2.735598 14 O 4.555790 5.873664 4.872914 2.670682 1.442315 15 O 4.736141 5.141144 3.886924 2.663984 3.678222 16 H 4.521149 5.950782 4.950310 2.829399 1.106673 17 H 4.067762 5.917091 5.562221 3.877494 1.107070 18 H 4.886287 5.441564 3.552736 1.102057 2.783540 19 H 4.835041 4.743483 2.456595 1.101774 3.882046 11 12 13 14 15 11 H 0.000000 12 H 2.487118 0.000000 13 S 4.817555 5.872536 0.000000 14 O 3.768348 5.450621 1.683156 0.000000 15 O 5.060009 5.615359 1.455965 2.687667 0.000000 16 H 3.546948 5.435681 3.132057 2.064848 4.328950 17 H 2.459685 4.757699 3.583018 2.009010 4.392191 18 H 4.952086 5.966655 2.451124 2.881519 3.583360 19 H 5.543669 5.899955 2.461665 3.655452 2.911646 16 17 18 19 16 H 0.000000 17 H 1.804089 0.000000 18 H 2.392378 3.869605 0.000000 19 H 3.893349 4.970972 1.766385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8173155 0.8524636 0.7086227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3423801758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000584 -0.000174 -0.000122 Rot= 1.000000 0.000063 0.000099 -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) = -0.719674781625E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.10D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.03D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.64D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.18D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436414 0.000080657 0.001395171 2 6 0.000074595 -0.000446748 -0.001034918 3 6 -0.000387317 -0.000741017 -0.002066145 4 6 -0.000560008 -0.000789872 -0.002410714 5 6 0.000541820 -0.000421274 -0.000333591 6 6 0.001835314 0.000235110 0.001941118 7 1 0.000172145 0.000053276 0.000258468 8 1 -0.000023281 -0.000046752 -0.000128769 9 6 0.000258230 -0.001020504 -0.000383838 10 6 -0.000223402 -0.000170973 -0.002587359 11 1 0.000061317 -0.000035763 -0.000019714 12 1 0.000229116 0.000065218 0.000368322 13 16 -0.003057268 -0.000592202 0.004794573 14 8 -0.002543694 0.000082017 0.000858218 15 8 0.001807063 0.004027434 0.000051535 16 1 0.000161423 0.000146701 -0.000248888 17 1 -0.000034161 -0.000126519 -0.000365370 18 1 0.000193097 -0.000197104 0.000031889 19 1 0.000058598 -0.000101685 -0.000119988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004794573 RMS 0.001276522 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 = 0.000000041 at pt 24 Maximum DWI gradient std dev = 0.006984488 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 = 0.29933 NET REACTION COORDINATE UP TO THIS POINT = 5.38270 # 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 2.673105 -1.028265 -0.206356 2 6 0 1.536709 -1.369371 0.529614 3 6 0 0.534734 -0.411797 0.741177 4 6 0 0.718296 0.906153 0.272133 5 6 0 1.877608 1.249559 -0.431051 6 6 0 2.841637 0.274059 -0.692694 7 1 0 3.428658 -1.785061 -0.415086 8 1 0 1.409772 -2.384678 0.899543 9 6 0 -0.801542 -0.771846 1.276193 10 6 0 -0.434440 1.851426 0.398161 11 1 0 2.012051 2.264327 -0.802507 12 1 0 3.721451 0.523517 -1.283005 13 16 0 -1.983987 -0.347605 -0.090854 14 8 0 -1.597510 1.284541 -0.237402 15 8 0 -1.627683 -1.205835 -1.212402 16 1 0 -0.703428 2.065463 1.450324 17 1 0 -0.291804 2.807329 -0.142229 18 1 0 -1.075309 -0.206874 2.181924 19 1 0 -0.895317 -1.839581 1.532451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396210 0.000000 3 C 2.418776 1.402020 0.000000 4 C 2.791451 2.431893 1.410917 0.000000 5 C 2.423177 2.810317 2.436705 1.398714 0.000000 6 C 1.400348 2.428525 2.801461 2.416405 1.396213 7 H 1.089573 2.155163 3.405524 3.880846 3.408068 8 H 2.158444 1.088030 2.164031 3.420723 3.898337 9 C 3.786406 2.526228 1.483749 2.476634 3.765448 10 C 4.279590 3.778391 2.485787 1.496070 2.528913 11 H 3.410799 3.899264 3.424480 2.161780 1.088948 12 H 2.160146 3.411995 3.889381 3.403500 2.157017 13 S 4.707987 3.718102 2.653367 3.001000 4.192682 14 O 4.856766 4.177904 2.895107 2.401199 3.480685 15 O 4.420457 3.615901 3.020433 3.488259 4.350464 16 H 4.869981 4.202856 2.858802 2.180237 3.296516 17 H 4.848358 4.608650 3.438945 2.192366 2.686338 18 H 4.519864 3.302145 2.170250 2.846602 4.203398 19 H 4.051582 2.672364 2.170191 3.425084 4.592085 6 7 8 9 10 6 C 0.000000 7 H 2.159082 0.000000 8 H 3.413845 2.482678 0.000000 9 C 4.271203 4.667078 2.762789 0.000000 10 C 3.796147 5.367395 4.647265 2.790566 0.000000 11 H 2.159036 4.307483 4.987280 4.632024 2.756340 12 H 1.088471 2.483655 4.308709 5.355831 4.675585 13 S 4.902583 5.609646 4.080215 1.856603 2.734222 14 O 4.575411 5.892061 4.878478 2.674558 1.441538 15 O 4.736560 5.151485 3.882798 2.657811 3.655761 16 H 4.513218 5.948144 4.957089 2.844340 1.106893 17 H 4.066807 5.916615 5.562157 3.883587 1.107302 18 H 4.882334 5.433309 3.544426 1.102039 2.798057 19 H 4.835656 4.742640 2.451762 1.102053 3.888773 11 12 13 14 15 11 H 0.000000 12 H 2.486633 0.000000 13 S 4.826693 5.893395 0.000000 14 O 3.782626 5.473919 1.683669 0.000000 15 O 5.045563 5.622178 1.456496 2.674604 0.000000 16 H 3.533925 5.424780 3.136552 2.063405 4.318072 17 H 2.457350 4.756405 3.580466 2.008186 4.362950 18 H 4.954337 5.962224 2.451739 2.889663 3.581129 19 H 5.544987 5.901320 2.458926 3.658633 2.910707 16 17 18 19 16 H 0.000000 17 H 1.804446 0.000000 18 H 2.415999 3.885999 0.000000 19 H 3.910618 4.976199 1.766336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8271294 0.8503273 0.7066799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3467141956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000604 -0.000120 -0.000139 Rot= 1.000000 0.000104 0.000099 -0.000017 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) = -0.726582644407E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.07D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.98D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.59D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350380 0.000082932 0.001278483 2 6 0.000197588 -0.000387225 -0.000856666 3 6 -0.000210634 -0.000648998 -0.001695231 4 6 -0.000430723 -0.000725323 -0.002122372 5 6 0.000493316 -0.000430925 -0.000366460 6 6 0.001686301 0.000239173 0.001783229 7 1 0.000154514 0.000048546 0.000230340 8 1 -0.000008745 -0.000040540 -0.000112600 9 6 0.000296103 -0.000702805 -0.000309945 10 6 -0.000174293 -0.000196310 -0.002325516 11 1 0.000047197 -0.000039609 -0.000036436 12 1 0.000197510 0.000061956 0.000344046 13 16 -0.002570329 -0.000592033 0.003772311 14 8 -0.002425017 0.000038190 0.001235161 15 8 0.001065753 0.003482816 -0.000179964 16 1 0.000162441 0.000137859 -0.000245386 17 1 -0.000040016 -0.000139543 -0.000337234 18 1 0.000161576 -0.000120267 0.000013084 19 1 0.000047077 -0.000067895 -0.000068844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772311 RMS 0.001093747 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 = 0.000000035 at pt 24 Maximum DWI gradient std dev = 0.008462110 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 5.68214 # 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 2.681796 -1.027644 -0.198374 2 6 0 1.538013 -1.371793 0.524828 3 6 0 0.533720 -0.415657 0.730969 4 6 0 0.715619 0.901563 0.259162 5 6 0 1.880599 1.247116 -0.433504 6 6 0 2.852224 0.275381 -0.681610 7 1 0 3.441741 -1.782296 -0.398600 8 1 0 1.409280 -2.387908 0.891967 9 6 0 -0.799538 -0.775828 1.274102 10 6 0 -0.435090 1.850124 0.383716 11 1 0 2.015400 2.261564 -0.805776 12 1 0 3.739142 0.528513 -1.259613 13 16 0 -1.989847 -0.348922 -0.082436 14 8 0 -1.609229 1.284504 -0.230780 15 8 0 -1.623844 -1.190313 -1.214097 16 1 0 -0.691459 2.077088 1.436580 17 1 0 -0.293637 2.799489 -0.168840 18 1 0 -1.064441 -0.213337 2.184072 19 1 0 -0.891852 -1.844342 1.528411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.419181 1.401889 0.000000 4 C 2.792317 2.432089 1.410942 0.000000 5 C 2.423166 2.809706 2.436163 1.398703 0.000000 6 C 1.400156 2.428132 2.801494 2.417071 1.396381 7 H 1.089544 2.155321 3.405908 3.881686 3.408184 8 H 2.158346 1.088050 2.163862 3.420851 3.897744 9 C 3.788309 2.526011 1.484013 2.477790 3.767141 10 C 4.281981 3.780714 2.488562 1.496467 2.528613 11 H 3.410558 3.898677 3.424101 2.161741 1.088973 12 H 2.160054 3.411798 3.889551 3.404047 2.157089 13 S 4.722114 3.723014 2.652258 2.999991 4.201302 14 O 4.874421 4.187122 2.899611 2.406575 3.495911 15 O 4.426815 3.613051 3.006403 3.466918 4.339528 16 H 4.867370 4.206735 2.865786 2.179000 3.286571 17 H 4.847785 4.608222 3.439672 2.191782 2.684625 18 H 4.513695 3.296647 2.169461 2.849017 4.202129 19 H 4.052129 2.671091 2.170094 3.425631 4.592679 6 7 8 9 10 6 C 0.000000 7 H 2.159088 0.000000 8 H 3.413406 2.482584 0.000000 9 C 4.273782 4.668978 2.761106 0.000000 10 C 3.797521 5.369945 4.649831 2.796647 0.000000 11 H 2.158845 4.307324 4.986712 4.634168 2.754828 12 H 1.088480 2.483875 4.308488 5.359164 4.676687 13 S 4.918781 5.626426 4.081787 1.854529 2.733198 14 O 4.596317 5.911491 4.884523 2.676796 1.440879 15 O 4.739935 5.164845 3.881955 2.653754 3.634611 16 H 4.504505 5.945256 4.964463 2.859581 1.107141 17 H 4.065771 5.915961 5.561863 3.888561 1.107529 18 H 4.877627 5.425634 3.538021 1.102096 2.809846 19 H 4.836892 4.743126 2.448619 1.102233 3.894616 11 12 13 14 15 11 H 0.000000 12 H 2.486105 0.000000 13 S 4.835272 5.914132 0.000000 14 O 3.797789 5.498645 1.683733 0.000000 15 O 5.032522 5.631879 1.456898 2.663052 0.000000 16 H 3.519841 5.412742 3.143047 2.061693 4.309447 17 H 2.454935 4.755042 3.577301 2.007435 4.333651 18 H 4.954770 5.956822 2.451901 2.893412 3.579800 19 H 5.546080 5.903358 2.456969 3.660472 2.912887 16 17 18 19 16 H 0.000000 17 H 1.804854 0.000000 18 H 2.438012 3.899673 0.000000 19 H 3.927620 4.980330 1.766311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8368511 0.8477769 0.7045265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3276522701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000625 -0.000073 -0.000150 Rot= 1.000000 0.000141 0.000100 -0.000016 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) = -0.732629578766E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.04D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.94D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.80D-08 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.54D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244497 0.000091775 0.001197209 2 6 0.000275961 -0.000312090 -0.000667002 3 6 -0.000104556 -0.000557189 -0.001435324 4 6 -0.000326724 -0.000643626 -0.001877931 5 6 0.000459732 -0.000410542 -0.000376687 6 6 0.001505133 0.000227626 0.001598661 7 1 0.000137437 0.000046218 0.000211137 8 1 0.000003104 -0.000031944 -0.000088666 9 6 0.000301235 -0.000515058 -0.000306588 10 6 -0.000119403 -0.000176963 -0.002074584 11 1 0.000040180 -0.000039870 -0.000043718 12 1 0.000165537 0.000055165 0.000311156 13 16 -0.002151525 -0.000587286 0.002965585 14 8 -0.002208827 0.000031576 0.001512162 15 8 0.000485017 0.002963442 -0.000330502 16 1 0.000162607 0.000129520 -0.000243885 17 1 -0.000044605 -0.000147949 -0.000306189 18 1 0.000134639 -0.000075294 -0.000002302 19 1 0.000040563 -0.000047509 -0.000042532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965585 RMS 0.000943591 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 = 0.000000030 at pt 15 Maximum DWI gradient std dev = 0.010667212 at pt 72 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 = 0.29950 NET REACTION COORDINATE UP TO THIS POINT = 5.98163 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690866 -1.026869 -0.189830 2 6 0 1.539984 -1.373980 0.520767 3 6 0 0.533175 -0.419370 0.721064 4 6 0 0.713295 0.896970 0.246114 5 6 0 1.883729 1.244565 -0.436308 6 6 0 2.862907 0.276743 -0.670429 7 1 0 3.455198 -1.779314 -0.381326 8 1 0 1.409681 -2.390762 0.885542 9 6 0 -0.797305 -0.779319 1.271663 10 6 0 -0.435349 1.848841 0.369093 11 1 0 2.018671 2.258541 -0.809892 12 1 0 3.756677 0.533514 -1.236146 13 16 0 -1.995447 -0.350380 -0.074892 14 8 0 -1.621309 1.284412 -0.222052 15 8 0 -1.622319 -1.175393 -1.216632 16 1 0 -0.678003 2.089878 1.422356 17 1 0 -0.295711 2.790854 -0.196786 18 1 0 -1.054075 -0.218080 2.184878 19 1 0 -0.888377 -1.848219 1.525288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396411 0.000000 3 C 2.419590 1.401808 0.000000 4 C 2.793204 2.432296 1.410947 0.000000 5 C 2.423146 2.809080 2.435608 1.398727 0.000000 6 C 1.399992 2.427748 2.801513 2.417760 1.396525 7 H 1.089517 2.155483 3.406307 3.882552 3.408281 8 H 2.158255 1.088065 2.163725 3.420966 3.897129 9 C 3.790064 2.525943 1.484217 2.478631 3.768450 10 C 4.284311 3.783057 2.491325 1.496852 2.528229 11 H 3.410314 3.898077 3.423701 2.161719 1.089000 12 H 2.159982 3.411598 3.889681 3.404609 2.157143 13 S 4.736283 3.728517 2.651836 2.999368 4.209808 14 O 4.892639 4.196737 2.904160 2.412398 3.511807 15 O 4.436209 3.613607 2.995396 3.448102 4.330991 16 H 4.864415 4.210777 2.873167 2.177679 3.275921 17 H 4.847134 4.607657 3.440209 2.191130 2.682973 18 H 4.507545 3.291582 2.168555 2.850568 4.200076 19 H 4.053052 2.670376 2.170069 3.426034 4.593229 6 7 8 9 10 6 C 0.000000 7 H 2.159111 0.000000 8 H 3.412989 2.482531 0.000000 9 C 4.275996 4.670775 2.759824 0.000000 10 C 3.798762 5.372429 4.652428 2.802297 0.000000 11 H 2.158635 4.307151 4.986119 4.635859 2.753194 12 H 1.088481 2.484105 4.308287 5.362032 4.677601 13 S 4.934729 5.643162 4.084176 1.852765 2.732691 14 O 4.617860 5.931501 4.890866 2.677527 1.440324 15 O 4.745977 5.181084 3.884493 2.651251 3.615164 16 H 4.495025 5.941992 4.972196 2.875628 1.107403 17 H 4.064722 5.915219 5.561380 3.892824 1.107749 18 H 4.872409 5.418154 3.532551 1.102217 2.819939 19 H 4.838261 4.744109 2.446365 1.102346 3.900035 11 12 13 14 15 11 H 0.000000 12 H 2.485573 0.000000 13 S 4.843536 5.934366 0.000000 14 O 3.813651 5.524035 1.683503 0.000000 15 O 5.021370 5.643965 1.457203 2.653268 0.000000 16 H 3.504772 5.399656 3.151550 2.059776 4.303253 17 H 2.452677 4.753704 3.573698 2.006793 4.304776 18 H 4.954197 5.950767 2.451579 2.893536 3.579052 19 H 5.547024 5.905480 2.455545 3.661115 2.917103 16 17 18 19 16 H 0.000000 17 H 1.805307 0.000000 18 H 2.459582 3.911665 0.000000 19 H 3.945056 4.983753 1.766315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463341 0.8449156 0.7021974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2877127520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000644 -0.000040 -0.000161 Rot= 1.000000 0.000172 0.000102 -0.000015 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) = -0.737947806329E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.01D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.90D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.65D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.81D-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 0.001134836 0.000102814 0.001130585 2 6 0.000327335 -0.000233464 -0.000486246 3 6 -0.000036645 -0.000471560 -0.001232631 4 6 -0.000243311 -0.000559299 -0.001658029 5 6 0.000429121 -0.000378570 -0.000374764 6 6 0.001318372 0.000209216 0.001404951 7 1 0.000121159 0.000045386 0.000196266 8 1 0.000012502 -0.000023152 -0.000063389 9 6 0.000290515 -0.000416215 -0.000332737 10 6 -0.000073944 -0.000143882 -0.001842317 11 1 0.000035927 -0.000038418 -0.000046465 12 1 0.000136427 0.000047574 0.000274031 13 16 -0.001813213 -0.000549751 0.002324664 14 8 -0.001945134 0.000038373 0.001685142 15 8 0.000046936 0.002494593 -0.000415157 16 1 0.000159368 0.000119837 -0.000243860 17 1 -0.000048763 -0.000153957 -0.000273513 18 1 0.000111759 -0.000052904 -0.000013313 19 1 0.000036754 -0.000036620 -0.000033218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494593 RMS 0.000819154 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 = 0.000000032 at pt 75 Maximum DWI gradient std dev = 0.013464441 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29953 NET REACTION COORDINATE UP TO THIS POINT = 6.28117 # 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 2.700225 -1.025891 -0.180683 2 6 0 1.542600 -1.375831 0.517599 3 6 0 0.533001 -0.422892 0.711411 4 6 0 0.711318 0.892450 0.233086 5 6 0 1.886979 1.241968 -0.439432 6 6 0 2.873491 0.278110 -0.659387 7 1 0 3.468965 -1.776051 -0.363140 8 1 0 1.411036 -2.393076 0.880667 9 6 0 -0.794918 -0.782693 1.268664 10 6 0 -0.435204 1.847650 0.354396 11 1 0 2.021930 2.255349 -0.814702 12 1 0 3.773702 0.538367 -1.213163 13 16 0 -2.000828 -0.351885 -0.068166 14 8 0 -1.633396 1.284307 -0.211443 15 8 0 -1.622984 -1.161211 -1.219832 16 1 0 -0.663249 2.103742 1.407653 17 1 0 -0.298022 2.781542 -0.225774 18 1 0 -1.044288 -0.222174 2.184570 19 1 0 -0.884770 -1.851812 1.522130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396478 0.000000 3 C 2.419979 1.401766 0.000000 4 C 2.794099 2.432504 1.410927 0.000000 5 C 2.423119 2.808448 2.435047 1.398793 0.000000 6 C 1.399857 2.427363 2.801497 2.418453 1.396642 7 H 1.089491 2.155634 3.406697 3.883426 3.408363 8 H 2.158162 1.088078 2.163612 3.421059 3.896502 9 C 3.791540 2.525847 1.484371 2.479369 3.769538 10 C 4.286544 3.785390 2.494041 1.497209 2.527755 11 H 3.410073 3.897467 3.423288 2.161726 1.089027 12 H 2.159924 3.411379 3.889749 3.405174 2.157183 13 S 4.750457 3.734631 2.651994 2.999142 4.218204 14 O 4.911031 4.206518 2.908515 2.418437 3.528003 15 O 4.448402 3.617410 2.987154 3.431830 4.324827 16 H 4.861108 4.214902 2.880910 2.176298 3.264665 17 H 4.846449 4.606978 3.440539 2.190431 2.681448 18 H 4.501306 3.286595 2.167562 2.851811 4.197788 19 H 4.053875 2.669788 2.170058 3.426383 4.593669 6 7 8 9 10 6 C 0.000000 7 H 2.159150 0.000000 8 H 3.412590 2.482508 0.000000 9 C 4.277839 4.672284 2.758642 0.000000 10 C 3.799825 5.374812 4.655031 2.807843 0.000000 11 H 2.158414 4.306971 4.985510 4.637321 2.751457 12 H 1.088476 2.484338 4.308093 5.364415 4.678285 13 S 4.950295 5.659849 4.087488 1.851197 2.732707 14 O 4.639516 5.951713 4.897389 2.676986 1.439858 15 O 4.754370 5.199990 3.890356 2.649827 3.597535 16 H 4.484876 5.938324 4.980135 2.892778 1.107673 17 H 4.063703 5.914449 5.560734 3.896669 1.107958 18 H 4.866967 5.410620 3.527264 1.102384 2.829256 19 H 4.839433 4.744997 2.444416 1.102421 3.905346 11 12 13 14 15 11 H 0.000000 12 H 2.485056 0.000000 13 S 4.851552 5.953886 0.000000 14 O 3.829915 5.549466 1.683050 0.000000 15 O 5.012226 5.657988 1.457433 2.645282 0.000000 16 H 3.488844 5.385686 3.161844 2.057700 4.299382 17 H 2.450692 4.752442 3.569699 2.006275 4.276561 18 H 4.953326 5.944412 2.450839 2.890919 3.578636 19 H 5.547833 5.907296 2.454466 3.660732 2.922370 16 17 18 19 16 H 0.000000 17 H 1.805793 0.000000 18 H 2.481668 3.922879 0.000000 19 H 3.963405 4.986723 1.766350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8554996 0.8418162 0.6997252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2292621723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000658 -0.000022 -0.000175 Rot= 1.000000 0.000196 0.000102 -0.000016 Ang= 0.03 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) = -0.742640628980E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.87D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.52D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.45D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.90D-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 0.001029292 0.000114643 0.001066891 2 6 0.000361552 -0.000160660 -0.000324733 3 6 0.000010322 -0.000398492 -0.001061824 4 6 -0.000178531 -0.000482546 -0.001454650 5 6 0.000394732 -0.000344415 -0.000365894 6 6 0.001139335 0.000190358 0.001215285 7 1 0.000106000 0.000045530 0.000182961 8 1 0.000019958 -0.000015194 -0.000040079 9 6 0.000271414 -0.000371878 -0.000365744 10 6 -0.000042626 -0.000112121 -0.001631101 11 1 0.000032106 -0.000036348 -0.000047106 12 1 0.000111311 0.000040765 0.000236174 13 16 -0.001544480 -0.000482600 0.001820432 14 8 -0.001664832 0.000049528 0.001759595 15 8 -0.000271650 0.002089813 -0.000452144 16 1 0.000152130 0.000108367 -0.000244139 17 1 -0.000052258 -0.000158306 -0.000240201 18 1 0.000092387 -0.000044353 -0.000020062 19 1 0.000033838 -0.000032093 -0.000033660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089813 RMS 0.000715074 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 = 0.000000044 at pt 74 Maximum DWI gradient std dev = 0.016766355 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29956 NET REACTION COORDINATE UP TO THIS POINT = 6.58073 # 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 2.709819 -1.024665 -0.170945 2 6 0 1.545862 -1.377296 0.515426 3 6 0 0.533145 -0.426235 0.702029 4 6 0 0.709661 0.888016 0.220196 5 6 0 1.890280 1.239349 -0.442852 6 6 0 2.883838 0.279482 -0.648661 7 1 0 3.483001 -1.772439 -0.344040 8 1 0 1.413406 -2.394776 0.877545 9 6 0 -0.792431 -0.786241 1.265003 10 6 0 -0.434690 1.846552 0.339698 11 1 0 2.025108 2.252027 -0.820136 12 1 0 3.789981 0.543029 -1.191076 13 16 0 -2.006040 -0.353335 -0.062174 14 8 0 -1.645199 1.284211 -0.199282 15 8 0 -1.625670 -1.147784 -1.223547 16 1 0 -0.647488 2.118501 1.392453 17 1 0 -0.300555 2.771614 -0.255516 18 1 0 -1.035112 -0.226458 2.183391 19 1 0 -0.880997 -1.855582 1.518224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396513 0.000000 3 C 2.420354 1.401761 0.000000 4 C 2.794990 2.432701 1.410878 0.000000 5 C 2.423084 2.807802 2.434489 1.398902 0.000000 6 C 1.399748 2.426972 2.801457 2.419147 1.396732 7 H 1.089467 2.155766 3.407077 3.884301 3.408430 8 H 2.158060 1.088090 2.163520 3.421124 3.895860 9 C 3.792697 2.525635 1.484485 2.480129 3.770507 10 C 4.288657 3.787699 2.496707 1.497535 2.527165 11 H 3.409836 3.896843 3.422868 2.161763 1.089054 12 H 2.159879 3.411138 3.889768 3.405741 2.157212 13 S 4.764645 3.741408 2.652694 2.999286 4.226449 14 O 4.929290 4.216314 2.912588 2.424521 3.544143 15 O 4.463138 3.624268 2.981436 3.417989 4.320856 16 H 4.857491 4.219072 2.888990 2.174888 3.252924 17 H 4.845744 4.606199 3.440667 2.189699 2.680054 18 H 4.494946 3.281458 2.166512 2.853142 4.195671 19 H 4.054340 2.669084 2.170024 3.426718 4.593951 6 7 8 9 10 6 C 0.000000 7 H 2.159206 0.000000 8 H 3.412204 2.482499 0.000000 9 C 4.279350 4.673428 2.757395 0.000000 10 C 3.800683 5.377071 4.657639 2.813497 0.000000 11 H 2.158182 4.306790 4.984885 4.638686 2.749588 12 H 1.088469 2.484571 4.307899 5.366356 4.678705 13 S 4.965414 5.676520 4.091842 1.849771 2.733156 14 O 4.660859 5.971809 4.904036 2.675465 1.439465 15 O 4.764793 5.221326 3.899431 2.649128 3.581650 16 H 4.474193 5.934287 4.988195 2.911147 1.107941 17 H 4.062714 5.913675 5.559953 3.900289 1.108157 18 H 4.861550 5.402898 3.521658 1.102582 2.838500 19 H 4.840235 4.745463 2.442434 1.102476 3.910742 11 12 13 14 15 11 H 0.000000 12 H 2.484561 0.000000 13 S 4.859277 5.972583 0.000000 14 O 3.846204 5.574423 1.682427 0.000000 15 O 5.004961 5.673551 1.457607 2.638958 0.000000 16 H 3.472197 5.371021 3.173575 2.055502 4.297547 17 H 2.448975 4.751247 3.565300 2.005891 4.249082 18 H 4.952677 5.938068 2.449768 2.886427 3.578383 19 H 5.548497 5.908610 2.453594 3.659526 2.927938 16 17 18 19 16 H 0.000000 17 H 1.806300 0.000000 18 H 2.504929 3.933990 0.000000 19 H 3.982923 4.989389 1.766421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643151 0.8385339 0.6971433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1547261730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000666 -0.000018 -0.000193 Rot= 1.000000 0.000214 0.000102 -0.000019 Ang= 0.03 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) = -0.746790553750E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.98D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.41D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.42D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.86D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930642 0.000126514 0.001001017 2 6 0.000382875 -0.000098725 -0.000187536 3 6 0.000044539 -0.000340549 -0.000912123 4 6 -0.000130197 -0.000417802 -0.001266036 5 6 0.000355142 -0.000311978 -0.000352406 6 6 0.000974091 0.000174136 0.001038084 7 1 0.000092111 0.000046313 0.000169967 8 1 0.000025753 -0.000008443 -0.000020252 9 6 0.000248200 -0.000357097 -0.000392758 10 6 -0.000024673 -0.000087600 -0.001440368 11 1 0.000027902 -0.000034181 -0.000046643 12 1 0.000090230 0.000035322 0.000200010 13 16 -0.001328833 -0.000399222 0.001429852 14 8 -0.001387742 0.000060626 0.001749058 15 8 -0.000493794 0.001752740 -0.000457386 16 1 0.000141394 0.000095336 -0.000243439 17 1 -0.000054757 -0.000160950 -0.000207179 18 1 0.000076185 -0.000043253 -0.000023396 19 1 0.000030931 -0.000031187 -0.000038464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752740 RMS 0.000626885 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 = 0.000000055 at pt 74 Maximum DWI gradient std dev = 0.020489933 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29959 NET REACTION COORDINATE UP TO THIS POINT = 6.88033 # 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 2.719613 -1.023149 -0.160661 2 6 0 1.549769 -1.378367 0.514282 3 6 0 0.533576 -0.429449 0.692962 4 6 0 0.708285 0.883643 0.207552 5 6 0 1.893546 1.236713 -0.446546 6 6 0 2.893857 0.280880 -0.638371 7 1 0 3.497279 -1.768408 -0.324098 8 1 0 1.416834 -2.395856 0.876240 9 6 0 -0.789888 -0.790167 1.260656 10 6 0 -0.433865 1.845507 0.325050 11 1 0 2.028081 2.248589 -0.826156 12 1 0 3.805369 0.547524 -1.170152 13 16 0 -2.011130 -0.354647 -0.056809 14 8 0 -1.656490 1.284132 -0.185949 15 8 0 -1.630195 -1.135039 -1.227654 16 1 0 -0.631043 2.133933 1.376738 17 1 0 -0.303285 2.761107 -0.285729 18 1 0 -1.026536 -0.231520 2.181569 19 1 0 -0.877079 -1.859851 1.513119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396518 0.000000 3 C 2.420725 1.401792 0.000000 4 C 2.795869 2.432873 1.410800 0.000000 5 C 2.423034 2.807137 2.433946 1.399052 0.000000 6 C 1.399664 2.426578 2.801418 2.419842 1.396794 7 H 1.089443 2.155877 3.407456 3.885166 3.408475 8 H 2.157944 1.088104 2.163445 3.421155 3.895199 9 C 3.793549 2.525282 1.484570 2.480965 3.771419 10 C 4.290632 3.789983 2.499344 1.497829 2.526427 11 H 3.409600 3.896199 3.422449 2.161826 1.089081 12 H 2.159850 3.410880 3.889769 3.406314 2.157232 13 S 4.778871 3.748886 2.653918 2.999744 4.234480 14 O 4.947167 4.226029 2.916373 2.430512 3.559904 15 O 4.480159 3.633967 2.978008 3.406374 4.318806 16 H 4.853623 4.223272 2.897380 2.173481 3.240821 17 H 4.845013 4.605331 3.440613 2.188942 2.678751 18 H 4.488468 3.276042 2.165427 2.854809 4.193993 19 H 4.054356 2.668163 2.169944 3.427046 4.594057 6 7 8 9 10 6 C 0.000000 7 H 2.159275 0.000000 8 H 3.411827 2.482489 0.000000 9 C 4.280586 4.674205 2.756018 0.000000 10 C 3.801311 5.379188 4.660263 2.819377 0.000000 11 H 2.157941 4.306608 4.984240 4.640018 2.747531 12 H 1.088459 2.484808 4.307703 5.367926 4.678834 13 S 4.980061 5.693218 4.097322 1.848466 2.733909 14 O 4.681544 5.991529 4.910792 2.673272 1.439122 15 O 4.776937 5.244860 3.911574 2.648914 3.567317 16 H 4.463114 5.929937 4.996328 2.930711 1.108204 17 H 4.061723 5.912890 5.559069 3.903798 1.108344 18 H 4.856345 5.394932 3.515436 1.102800 2.848150 19 H 4.840620 4.745391 2.440278 1.102526 3.916328 11 12 13 14 15 11 H 0.000000 12 H 2.484091 0.000000 13 S 4.866617 5.990418 0.000000 14 O 3.862137 5.598495 1.681679 0.000000 15 O 4.999312 5.690314 1.457739 2.634052 0.000000 16 H 3.454972 5.355847 3.186335 2.053215 4.297365 17 H 2.447448 4.750073 3.560487 2.005636 4.222306 18 H 4.952578 5.931968 2.448453 2.880830 3.578205 19 H 5.549004 5.909375 2.452832 3.657724 2.933321 16 17 18 19 16 H 0.000000 17 H 1.806812 0.000000 18 H 2.529730 3.945436 0.000000 19 H 4.003679 4.991828 1.766529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8727807 0.8351126 0.6944850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0666186161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000669 -0.000024 -0.000214 Rot= 1.000000 0.000226 0.000102 -0.000022 Ang= 0.03 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) = -0.750463887327E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.93D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.72D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.90D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.83D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.31D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.39D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=6.08D-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 0.000838935 0.000137457 0.000931513 2 6 0.000392734 -0.000049126 -0.000076417 3 6 0.000069761 -0.000296546 -0.000779273 4 6 -0.000095257 -0.000365026 -0.001092800 5 6 0.000312344 -0.000282368 -0.000335303 6 6 0.000825248 0.000161042 0.000878030 7 1 0.000079419 0.000047409 0.000156856 8 1 0.000029944 -0.000002907 -0.000004435 9 6 0.000223550 -0.000355187 -0.000407934 10 6 -0.000017087 -0.000071258 -0.001268374 11 1 0.000023356 -0.000032117 -0.000045427 12 1 0.000072778 0.000031191 0.000167022 13 16 -0.001151445 -0.000313405 0.001131547 14 8 -0.001127236 0.000069325 0.001672314 15 8 -0.000639769 0.001479064 -0.000442501 16 1 0.000128166 0.000081295 -0.000240794 17 1 -0.000056106 -0.000161627 -0.000175305 18 1 0.000062842 -0.000045519 -0.000024454 19 1 0.000027825 -0.000031698 -0.000044264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672314 RMS 0.000551018 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 = 0.000000065 at pt 73 Maximum DWI gradient std dev = 0.024540650 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29962 NET REACTION COORDINATE UP TO THIS POINT = 7.17995 # 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 2.729577 -1.021314 -0.149891 2 6 0 1.554304 -1.379061 0.514154 3 6 0 0.534271 -0.432594 0.684253 4 6 0 0.707143 0.879292 0.195239 5 6 0 1.896700 1.234057 -0.450488 6 6 0 2.903491 0.282332 -0.628583 7 1 0 3.511772 -1.763902 -0.303418 8 1 0 1.421326 -2.396348 0.876707 9 6 0 -0.787315 -0.794599 1.255656 10 6 0 -0.432795 1.844458 0.310490 11 1 0 2.030725 2.245041 -0.832728 12 1 0 3.819797 0.551906 -1.150537 13 16 0 -2.016129 -0.355771 -0.051953 14 8 0 -1.667100 1.284066 -0.171826 15 8 0 -1.636369 -1.122850 -1.232066 16 1 0 -0.614221 2.149802 1.360504 17 1 0 -0.306179 2.750049 -0.316161 18 1 0 -1.018518 -0.237727 2.179298 19 1 0 -0.873062 -1.864817 1.506580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396497 0.000000 3 C 2.421106 1.401856 0.000000 4 C 2.796723 2.433012 1.410696 0.000000 5 C 2.422961 2.806449 2.433429 1.399238 0.000000 6 C 1.399602 2.426186 2.801403 2.420535 1.396827 7 H 1.089420 2.155970 3.407842 3.886011 3.408496 8 H 2.157810 1.088119 2.163385 3.421152 3.894518 9 C 3.794139 2.524798 1.484635 2.481895 3.772308 10 C 4.292457 3.792244 2.501975 1.498094 2.525514 11 H 3.409360 3.895534 3.422036 2.161910 1.089109 12 H 2.159836 3.410614 3.889778 3.406892 2.157244 13 S 4.793148 3.757073 2.655644 3.000449 4.242242 14 O 4.964476 4.235594 2.919902 2.436310 3.575028 15 O 4.499211 3.646275 2.976644 3.396737 4.318386 16 H 4.849562 4.227492 2.906049 2.172105 3.228468 17 H 4.844238 4.604386 3.440407 2.188169 2.677490 18 H 4.481891 3.270285 2.164322 2.856944 4.192902 19 H 4.053936 2.667016 2.169809 3.427360 4.593987 6 7 8 9 10 6 C 0.000000 7 H 2.159354 0.000000 8 H 3.411458 2.482469 0.000000 9 C 4.281611 4.674656 2.754505 0.000000 10 C 3.801697 5.381147 4.662917 2.825534 0.000000 11 H 2.157690 4.306425 4.983577 4.641348 2.745240 12 H 1.088450 2.485047 4.307504 5.369202 4.678657 13 S 4.994231 5.709970 4.103957 1.847267 2.734834 14 O 4.701319 6.010669 4.917646 2.670688 1.438811 15 O 4.790518 5.270360 3.926604 2.649038 3.554291 16 H 4.451765 5.925330 5.004497 2.951347 1.108458 17 H 4.060692 5.912078 5.558113 3.907254 1.108521 18 H 4.851476 5.386708 3.508451 1.103030 2.858498 19 H 4.840611 4.744791 2.437925 1.102580 3.922140 11 12 13 14 15 11 H 0.000000 12 H 2.483645 0.000000 13 S 4.873485 6.007396 0.000000 14 O 3.877392 5.621385 1.680850 0.000000 15 O 4.994972 5.707995 1.457839 2.630266 0.000000 16 H 3.437306 5.340330 3.199730 2.050875 4.298425 17 H 2.446016 4.748863 3.555257 2.005504 4.196146 18 H 4.953214 5.926266 2.446966 2.874769 3.578070 19 H 5.549349 5.909631 2.452111 3.655544 2.938253 16 17 18 19 16 H 0.000000 17 H 1.807316 0.000000 18 H 2.556204 3.957468 0.000000 19 H 4.025606 4.994069 1.766672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8809174 0.8315890 0.6917805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9674345680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000666 -0.000037 -0.000235 Rot= 1.000000 0.000234 0.000101 -0.000027 Ang= 0.03 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) = -0.753714479495E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.81D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.31D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753069 0.000146225 0.000858653 2 6 0.000391745 -0.000011173 0.000009014 3 6 0.000087774 -0.000263151 -0.000661629 4 6 -0.000070409 -0.000321907 -0.000935892 5 6 0.000269699 -0.000255491 -0.000315061 6 6 0.000693625 0.000150308 0.000737177 7 1 0.000067729 0.000048476 0.000143564 8 1 0.000032508 0.000001555 0.000007396 9 6 0.000199080 -0.000355780 -0.000410104 10 6 -0.000016494 -0.000061569 -0.001113319 11 1 0.000018845 -0.000030205 -0.000043552 12 1 0.000058435 0.000028039 0.000137968 13 16 -0.001001167 -0.000235274 0.000905257 14 8 -0.000892101 0.000074753 0.001550164 15 8 -0.000726173 0.001259337 -0.000414971 16 1 0.000113576 0.000066927 -0.000235787 17 1 -0.000056356 -0.000160214 -0.000145310 18 1 0.000051989 -0.000048758 -0.000024288 19 1 0.000024626 -0.000032099 -0.000049281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550164 RMS 0.000484782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 73 Maximum DWI gradient std dev = 0.028841380 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29964 NET REACTION COORDINATE UP TO THIS POINT = 7.47959 # 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 2.739676 -1.019144 -0.138707 2 6 0 1.559427 -1.379408 0.514985 3 6 0 0.535210 -0.435722 0.675927 4 6 0 0.706196 0.874927 0.183315 5 6 0 1.899685 1.231381 -0.454645 6 6 0 2.912717 0.283862 -0.619323 7 1 0 3.526442 -1.758885 -0.282127 8 1 0 1.426837 -2.396303 0.878829 9 6 0 -0.784733 -0.799598 1.250065 10 6 0 -0.431543 1.843350 0.296039 11 1 0 2.032956 2.241389 -0.839804 12 1 0 3.833260 0.556231 -1.132275 13 16 0 -2.021059 -0.356682 -0.047492 14 8 0 -1.676925 1.284003 -0.157251 15 8 0 -1.644008 -1.111077 -1.236710 16 1 0 -0.597284 2.165897 1.343758 17 1 0 -0.309211 2.738469 -0.346603 18 1 0 -1.011004 -0.245270 2.176736 19 1 0 -0.868988 -1.870572 1.498529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396456 0.000000 3 C 2.421503 1.401951 0.000000 4 C 2.797542 2.433112 1.410569 0.000000 5 C 2.422862 2.805740 2.432944 1.399453 0.000000 6 C 1.399556 2.425802 2.801431 2.421223 1.396834 7 H 1.089398 2.156047 3.408240 3.886823 3.408488 8 H 2.157659 1.088135 2.163341 3.421112 3.893819 9 C 3.794515 2.524205 1.484685 2.482914 3.773197 10 C 4.294124 3.794479 2.504615 1.498332 2.524412 11 H 3.409114 3.894849 3.421638 2.162009 1.089139 12 H 2.159840 3.410348 3.889819 3.407472 2.157248 13 S 4.807470 3.765930 2.657836 3.001342 4.249700 14 O 4.981083 4.244954 2.923214 2.441843 3.589339 15 O 4.520039 3.660934 2.977126 3.388827 4.319317 16 H 4.845357 4.231720 2.914955 2.170781 3.215965 17 H 4.843406 4.603374 3.440073 2.187385 2.676231 18 H 4.475238 3.264170 2.163210 2.859606 4.192467 19 H 4.053138 2.665671 2.169618 3.427646 4.593752 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411097 2.482431 0.000000 9 C 4.282480 4.674834 2.752876 0.000000 10 C 3.801837 5.382938 4.665605 2.831975 0.000000 11 H 2.157430 4.306239 4.982897 4.642685 2.742687 12 H 1.088440 2.485287 4.307304 5.370258 4.678172 13 S 5.007937 5.726779 4.111704 1.846166 2.735820 14 O 4.720022 6.029079 4.924576 2.667946 1.438511 15 O 4.805285 5.297588 3.944287 2.649420 3.542320 16 H 4.440253 5.920518 5.012673 2.972890 1.108703 17 H 4.059593 5.911226 5.557106 3.910676 1.108689 18 H 4.847011 5.378239 3.500653 1.103266 2.869692 19 H 4.840266 4.743735 2.435412 1.102642 3.928174 11 12 13 14 15 11 H 0.000000 12 H 2.483221 0.000000 13 S 4.879833 6.023555 0.000000 14 O 3.891745 5.642912 1.679977 0.000000 15 O 4.991656 5.726368 1.457917 2.627305 0.000000 16 H 3.419328 5.324611 3.213427 2.048508 4.300349 17 H 2.444603 4.747579 3.549626 2.005483 4.170489 18 H 4.954663 5.921051 2.445366 2.868732 3.577979 19 H 5.549532 5.909453 2.451389 3.653178 2.942622 16 17 18 19 16 H 0.000000 17 H 1.807801 0.000000 18 H 2.584327 3.970195 0.000000 19 H 4.048562 4.996110 1.766844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8887569 0.8279944 0.6890559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8595209497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000659 -0.000054 -0.000255 Rot= 1.000000 0.000239 0.000100 -0.000032 Ang= 0.03 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) = -0.756586894987E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=7.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.58D-05 Max=5.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.80D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.34D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.70D-09 Max=6.20D-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 0.000671874 0.000151767 0.000783303 2 6 0.000380495 0.000016782 0.000070593 3 6 0.000099626 -0.000236796 -0.000558404 4 6 -0.000052669 -0.000285474 -0.000795863 5 6 0.000230151 -0.000230829 -0.000291912 6 6 0.000579028 0.000140730 0.000615811 7 1 0.000056857 0.000049195 0.000130168 8 1 0.000033469 0.000005113 0.000015567 9 6 0.000175668 -0.000353025 -0.000400642 10 6 -0.000020061 -0.000056116 -0.000973858 11 1 0.000014774 -0.000028416 -0.000041035 12 1 0.000046691 0.000025492 0.000113100 13 16 -0.000870360 -0.000170275 0.000732791 14 8 -0.000687157 0.000077069 0.001402435 15 8 -0.000766043 0.001081972 -0.000379322 16 1 0.000098643 0.000052882 -0.000228594 17 1 -0.000055702 -0.000156901 -0.000117714 18 1 0.000043213 -0.000051652 -0.000023680 19 1 0.000021503 -0.000031518 -0.000052743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402435 RMS 0.000426225 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 = 0.000000079 at pt 73 Maximum DWI gradient std dev = 0.033377890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29966 NET REACTION COORDINATE UP TO THIS POINT = 7.77926 # 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 2.749866 -1.016641 -0.127188 2 6 0 1.565073 -1.379444 0.516684 3 6 0 0.536368 -0.438869 0.667991 4 6 0 0.705412 0.870525 0.171809 5 6 0 1.902478 1.228687 -0.458973 6 6 0 2.921536 0.285486 -0.610578 7 1 0 3.541230 -1.753356 -0.260364 8 1 0 1.433270 -2.395778 0.882429 9 6 0 -0.782154 -0.805173 1.243955 10 6 0 -0.430165 1.842142 0.281701 11 1 0 2.034748 2.237642 -0.847313 12 1 0 3.845798 0.560544 -1.115323 13 16 0 -2.025930 -0.357384 -0.043327 14 8 0 -1.685920 1.283932 -0.142486 15 8 0 -1.652925 -1.099596 -1.241527 16 1 0 -0.580429 2.182057 1.326509 17 1 0 -0.312368 2.726389 -0.376916 18 1 0 -1.003934 -0.254209 2.173996 19 1 0 -0.864894 -1.877129 1.488997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.421921 1.402073 0.000000 4 C 2.798318 2.433170 1.410421 0.000000 5 C 2.422735 2.805013 2.432498 1.399690 0.000000 6 C 1.399526 2.425429 2.801510 2.421901 1.396815 7 H 1.089377 2.156110 3.408653 3.887594 3.408451 8 H 2.157492 1.088153 2.163311 3.421038 3.893105 9 C 3.794722 2.523526 1.484727 2.484012 3.774096 10 C 4.295628 3.796683 2.507272 1.498549 2.523122 11 H 3.408860 3.894149 3.421257 2.162117 1.089171 12 H 2.159859 3.410090 3.889906 3.408052 2.157245 13 S 4.821812 3.775383 2.660447 3.002378 4.256850 14 O 4.996905 4.254060 2.926342 2.447071 3.602751 15 O 4.542378 3.677652 2.979231 3.382403 4.321363 16 H 4.841049 4.235951 2.924061 2.169524 3.203386 17 H 4.842511 4.602301 3.439628 2.186597 2.674955 18 H 4.468530 3.257703 2.162100 2.862804 4.192700 19 H 4.052035 2.664174 2.169373 3.427893 4.593368 6 7 8 9 10 6 C 0.000000 7 H 2.159525 0.000000 8 H 3.410746 2.482373 0.000000 9 C 4.283241 4.674791 2.751151 0.000000 10 C 3.801741 5.384553 4.668322 2.838680 0.000000 11 H 2.157162 4.306049 4.982205 4.644035 2.739870 12 H 1.088432 2.485528 4.307104 5.371156 4.677395 13 S 5.021203 5.743614 4.120454 1.845153 2.736791 14 O 4.737579 6.046661 4.931538 2.665215 1.438212 15 O 4.821021 5.326286 3.964325 2.650009 3.531174 16 H 4.428662 5.915548 5.020833 2.995171 1.108938 17 H 4.058416 5.910323 5.556060 3.914059 1.108849 18 H 4.842978 5.369549 3.492053 1.103505 2.881783 19 H 4.839646 4.742311 2.432793 1.102715 3.934403 11 12 13 14 15 11 H 0.000000 12 H 2.482819 0.000000 13 S 4.885658 6.038953 0.000000 14 O 3.905088 5.663004 1.679094 0.000000 15 O 4.989137 5.745254 1.457976 2.624916 0.000000 16 H 3.401138 5.308797 3.227179 2.046139 4.302825 17 H 2.443174 4.746207 3.543618 2.005564 4.145215 18 H 4.956936 5.916362 2.443694 2.863052 3.577941 19 H 5.549559 5.908922 2.450642 3.650770 2.946406 16 17 18 19 16 H 0.000000 17 H 1.808262 0.000000 18 H 2.613997 3.983639 0.000000 19 H 4.072384 4.997929 1.767038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8963349 0.8243571 0.6863312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7450022895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000649 -0.000074 -0.000274 Rot= 1.000000 0.000240 0.000098 -0.000038 Ang= 0.03 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) = -0.759118726690E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.22D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.81D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.51D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.34D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.30D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.65D-09 Max=6.24D-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 0.000594463 0.000153358 0.000706593 2 6 0.000360060 0.000036515 0.000110943 3 6 0.000106027 -0.000214503 -0.000468869 4 6 -0.000039789 -0.000253205 -0.000672541 5 6 0.000195616 -0.000207834 -0.000266112 6 6 0.000480470 0.000131396 0.000513031 7 1 0.000046683 0.000049316 0.000116798 8 1 0.000032937 0.000007889 0.000020551 9 6 0.000153678 -0.000344177 -0.000381897 10 6 -0.000025874 -0.000052534 -0.000849139 11 1 0.000011418 -0.000026686 -0.000037896 12 1 0.000037081 0.000023256 0.000092313 13 16 -0.000754044 -0.000119973 0.000599102 14 8 -0.000513638 0.000077021 0.001245745 15 8 -0.000769501 0.000935857 -0.000338409 16 1 0.000084144 0.000039661 -0.000219897 17 1 -0.000054437 -0.000152207 -0.000092758 18 1 0.000036117 -0.000053545 -0.000023111 19 1 0.000018588 -0.000029607 -0.000054447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245745 RMS 0.000373925 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 = 0.000000084 at pt 97 Maximum DWI gradient std dev = 0.038252300 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29968 NET REACTION COORDINATE UP TO THIS POINT = 8.07894 # 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 2.760094 -1.013825 -0.115416 2 6 0 1.571151 -1.379206 0.519135 3 6 0 0.537715 -0.442049 0.660432 4 6 0 0.704766 0.866082 0.160725 5 6 0 1.905083 1.225985 -0.463417 6 6 0 2.929969 0.287213 -0.602305 7 1 0 3.556055 -1.747343 -0.238275 8 1 0 1.440485 -2.394836 0.887291 9 6 0 -0.779589 -0.811295 1.237400 10 6 0 -0.428705 1.840811 0.267459 11 1 0 2.036128 2.233820 -0.855156 12 1 0 3.857492 0.564874 -1.099573 13 16 0 -2.030743 -0.357895 -0.039382 14 8 0 -1.694090 1.283838 -0.127707 15 8 0 -1.662927 -1.088315 -1.246456 16 1 0 -0.563783 2.198198 1.308745 17 1 0 -0.315650 2.713821 -0.407050 18 1 0 -0.997253 -0.264505 2.171152 19 1 0 -0.860804 -1.884442 1.478079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396332 0.000000 3 C 2.422362 1.402220 0.000000 4 C 2.799049 2.433187 1.410255 0.000000 5 C 2.422580 2.804271 2.432091 1.399944 0.000000 6 C 1.399506 2.425070 2.801644 2.422568 1.396773 7 H 1.089356 2.156162 3.409083 3.888321 3.408383 8 H 2.157309 1.088171 2.163293 3.420930 3.892378 9 C 3.794797 2.522778 1.484764 2.485182 3.775017 10 C 4.296973 3.798852 2.509948 1.498748 2.521657 11 H 3.408598 3.893435 3.420895 2.162232 1.089204 12 H 2.159893 3.409841 3.890042 3.408630 2.157235 13 S 4.836129 3.785322 2.663418 3.003526 4.263708 14 O 5.011902 4.262864 2.929300 2.451984 3.615259 15 O 4.565952 3.696105 2.982735 3.377247 4.324330 16 H 4.836681 4.240195 2.933345 2.168341 3.190777 17 H 4.841549 4.601164 3.439079 2.185808 2.673666 18 H 4.461786 3.250911 2.161001 2.866516 4.193575 19 H 4.050692 2.662564 2.169079 3.428092 4.592853 6 7 8 9 10 6 C 0.000000 7 H 2.159610 0.000000 8 H 3.410403 2.482294 0.000000 9 C 4.283930 4.674571 2.749347 0.000000 10 C 3.801427 5.385993 4.671056 2.845623 0.000000 11 H 2.156888 4.305854 4.981503 4.645404 2.736808 12 H 1.088425 2.485768 4.306905 5.371946 4.676352 13 S 5.034055 5.760420 4.130045 1.844216 2.737697 14 O 4.753991 6.063357 4.938463 2.662594 1.437907 15 O 4.837531 5.356167 3.986357 2.650767 3.520657 16 H 4.417045 5.910468 5.028984 3.018064 1.109165 17 H 4.057167 5.909363 5.554971 3.917384 1.109004 18 H 4.839374 5.360668 3.482697 1.103743 2.894762 19 H 4.838807 4.740602 2.430116 1.102800 3.940790 11 12 13 14 15 11 H 0.000000 12 H 2.482436 0.000000 13 S 4.891004 6.053661 0.000000 14 O 3.917420 5.681681 1.678220 0.000000 15 O 4.987255 5.764515 1.458022 2.622915 0.000000 16 H 3.382790 5.292959 3.240838 2.043782 4.305617 17 H 2.441733 4.744752 3.537254 2.005738 4.120194 18 H 4.959997 5.912196 2.441984 2.857918 3.577964 19 H 5.549441 5.908109 2.449856 3.648412 2.949629 16 17 18 19 16 H 0.000000 17 H 1.808698 0.000000 18 H 2.645099 3.997766 0.000000 19 H 4.096932 4.999493 1.767248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036867 0.8207032 0.6836218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6257757498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000637 -0.000094 -0.000293 Rot= 1.000000 0.000240 0.000097 -0.000042 Ang= 0.03 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) = -0.761342098796E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.57D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.77D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.33D-08 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000520361 0.000150711 0.000629705 2 6 0.000331992 0.000049592 0.000133148 3 6 0.000107650 -0.000194255 -0.000392036 4 6 -0.000030266 -0.000223334 -0.000565035 5 6 0.000166793 -0.000186090 -0.000238058 6 6 0.000396440 0.000121844 0.000427179 7 1 0.000037167 0.000048676 0.000103597 8 1 0.000031119 0.000009951 0.000022878 9 6 0.000133207 -0.000328554 -0.000356292 10 6 -0.000032961 -0.000048999 -0.000738539 11 1 0.000008882 -0.000024939 -0.000034212 12 1 0.000029194 0.000021153 0.000075285 13 16 -0.000649134 -0.000083449 0.000492857 14 8 -0.000369853 0.000075638 0.001092262 15 8 -0.000744548 0.000812009 -0.000294378 16 1 0.000070576 0.000027518 -0.000210717 17 1 -0.000052904 -0.000146910 -0.000070370 18 1 0.000030346 -0.000054172 -0.000022806 19 1 0.000015938 -0.000026390 -0.000054469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092262 RMS 0.000326827 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 = 0.000000117 at pt 37 Maximum DWI gradient std dev = 0.043689795 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29970 NET REACTION COORDINATE UP TO THIS POINT = 8.37864 # 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 2.770299 -1.010731 -0.103478 2 6 0 1.577559 -1.378731 0.522202 3 6 0 0.539216 -0.445260 0.653219 4 6 0 0.704238 0.861604 0.150048 5 6 0 1.907529 1.223287 -0.467912 6 6 0 2.938050 0.289041 -0.594440 7 1 0 3.570821 -1.740903 -0.216012 8 1 0 1.448306 -2.393539 0.893171 9 6 0 -0.777046 -0.817906 1.230470 10 6 0 -0.427199 1.839353 0.253261 11 1 0 2.037168 2.229952 -0.863207 12 1 0 3.868441 0.569237 -1.084865 13 16 0 -2.035495 -0.358244 -0.035598 14 8 0 -1.701479 1.283709 -0.112998 15 8 0 -1.673818 -1.077173 -1.251439 16 1 0 -0.547410 2.214328 1.290412 17 1 0 -0.319078 2.700748 -0.437055 18 1 0 -0.990912 -0.276056 2.168250 19 1 0 -0.856733 -1.892428 1.465914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396255 0.000000 3 C 2.422824 1.402388 0.000000 4 C 2.799735 2.433164 1.410073 0.000000 5 C 2.422400 2.803517 2.431721 1.400213 0.000000 6 C 1.399496 2.424724 2.801831 2.423223 1.396711 7 H 1.089335 2.156205 3.409528 3.889002 3.408287 8 H 2.157112 1.088191 2.163287 3.420792 3.891640 9 C 3.794767 2.521971 1.484799 2.486417 3.775965 10 C 4.298166 3.800980 2.512644 1.498932 2.520036 11 H 3.408327 3.892710 3.420551 2.162352 1.089238 12 H 2.159939 3.409602 3.890229 3.409204 2.157219 13 S 4.850361 3.795615 2.666679 3.004768 4.270313 14 O 5.026066 4.271318 2.932088 2.456591 3.626920 15 O 4.590469 3.715938 2.987400 3.373155 4.328057 16 H 4.832300 4.244492 2.942818 2.167237 3.178142 17 H 4.840516 4.599952 3.438420 2.185021 2.672381 18 H 4.455020 3.243827 2.159917 2.870705 4.195038 19 H 4.049165 2.660875 2.168742 3.428239 4.592222 6 7 8 9 10 6 C 0.000000 7 H 2.159694 0.000000 8 H 3.410067 2.482195 0.000000 9 C 4.284573 4.674204 2.747468 0.000000 10 C 3.800917 5.387264 4.673796 2.852780 0.000000 11 H 2.156609 4.305652 4.980792 4.646797 2.733528 12 H 1.088418 2.486007 4.306707 5.372662 4.675072 13 S 5.046527 5.777117 4.140278 1.843343 2.738519 14 O 4.769317 6.079148 4.945268 2.660126 1.437593 15 O 4.854639 5.386918 4.009966 2.651658 3.510598 16 H 4.405432 5.905336 5.037173 3.041507 1.109387 17 H 4.055858 5.908336 5.553819 3.920625 1.109156 18 H 4.836170 5.351625 3.472656 1.103980 2.908593 19 H 4.837793 4.738678 2.427416 1.102897 3.947305 11 12 13 14 15 11 H 0.000000 12 H 2.482070 0.000000 13 S 4.895946 6.067755 0.000000 14 O 3.928825 5.699035 1.677370 0.000000 15 O 4.985902 5.784034 1.458059 2.621178 0.000000 16 H 3.364278 5.277121 3.254354 2.041441 4.308570 17 H 2.440318 4.743239 3.530536 2.006002 4.095269 18 H 4.963777 5.908519 2.440257 2.853396 3.578047 19 H 5.549188 5.907075 2.449028 3.646150 2.952334 16 17 18 19 16 H 0.000000 17 H 1.809111 0.000000 18 H 2.677556 4.012523 0.000000 19 H 4.122126 5.000763 1.767467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9108458 0.8170583 0.6809388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5035556987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000623 -0.000112 -0.000312 Rot= 1.000000 0.000240 0.000095 -0.000047 Ang= 0.03 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) = -0.763284751483E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.74D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.30D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.24D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000449484 0.000143914 0.000553841 2 6 0.000298252 0.000057291 0.000140532 3 6 0.000105178 -0.000174887 -0.000326604 4 6 -0.000023228 -0.000194844 -0.000471930 5 6 0.000143448 -0.000165374 -0.000208358 6 6 0.000325109 0.000112036 0.000356125 7 1 0.000028332 0.000047205 0.000090717 8 1 0.000028291 0.000011326 0.000023103 9 6 0.000114254 -0.000306753 -0.000325920 10 6 -0.000041053 -0.000044372 -0.000641386 11 1 0.000007128 -0.000023105 -0.000030104 12 1 0.000022668 0.000019101 0.000061554 13 16 -0.000553756 -0.000058574 0.000406139 14 8 -0.000252166 0.000073923 0.000949581 15 8 -0.000697828 0.000704212 -0.000249100 16 1 0.000058154 0.000016427 -0.000202212 17 1 -0.000051445 -0.000141912 -0.000050165 18 1 0.000025617 -0.000053510 -0.000022800 19 1 0.000013560 -0.000022106 -0.000053014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949581 RMS 0.000284167 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 = 0.000000120 at pt 41 Maximum DWI gradient std dev = 0.050164601 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29972 NET REACTION COORDINATE UP TO THIS POINT = 8.67836 # 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 2.780413 -1.007404 -0.091461 2 6 0 1.584181 -1.378059 0.525736 3 6 0 0.540832 -0.448491 0.646312 4 6 0 0.703813 0.857109 0.139751 5 6 0 1.909857 1.220615 -0.472383 6 6 0 2.945818 0.290966 -0.586901 7 1 0 3.585420 -1.734116 -0.193732 8 1 0 1.456538 -2.391952 0.899808 9 6 0 -0.774535 -0.824936 1.223232 10 6 0 -0.425680 1.837777 0.239018 11 1 0 2.037967 2.226074 -0.871322 12 1 0 3.878759 0.573642 -1.071006 13 16 0 -2.040178 -0.358465 -0.031931 14 8 0 -1.708153 1.283535 -0.098368 15 8 0 -1.685391 -1.066130 -1.256418 16 1 0 -0.531324 2.230540 1.271394 17 1 0 -0.322694 2.687110 -0.467090 18 1 0 -0.984867 -0.288723 2.165315 19 1 0 -0.852688 -1.900981 1.452661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423307 1.402574 0.000000 4 C 2.800382 2.433107 1.409879 0.000000 5 C 2.422197 2.802750 2.431382 1.400495 0.000000 6 C 1.399494 2.424389 2.802065 2.423867 1.396630 7 H 1.089314 2.156240 3.409989 3.889643 3.408165 8 H 2.156904 1.088211 2.163290 3.420626 3.890893 9 C 3.794649 2.521108 1.484836 2.487714 3.776949 10 C 4.299221 3.803071 2.515363 1.499105 2.518276 11 H 3.408048 3.891975 3.420223 2.162476 1.089272 12 H 2.159996 3.409371 3.890462 3.409776 2.157197 13 S 4.864438 3.806119 2.670155 3.006090 4.276711 14 O 5.039412 4.279375 2.934688 2.460918 3.637835 15 O 4.615623 3.736773 2.992979 3.369931 4.332404 16 H 4.827966 4.248924 2.952533 2.166215 3.165449 17 H 4.839401 4.598638 3.437634 2.184233 2.671127 18 H 4.448244 3.236492 2.158855 2.875323 4.197020 19 H 4.047494 2.659129 2.168369 3.428336 4.591493 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.409738 2.482080 0.000000 9 C 4.285189 4.673714 2.745510 0.000000 10 C 3.800232 5.388377 4.676537 2.860143 0.000000 11 H 2.156324 4.305443 4.980074 4.648225 2.730053 12 H 1.088413 2.486243 4.306509 5.373332 4.673585 13 S 5.058646 5.793613 4.150931 1.842521 2.739250 14 O 4.783650 6.094032 4.951851 2.657804 1.437272 15 O 4.872172 5.418206 4.034704 2.652640 3.500839 16 H 4.393828 5.900226 5.045503 3.065519 1.109605 17 H 4.054507 5.907226 5.552563 3.923751 1.109307 18 H 4.833324 5.342452 3.462014 1.104213 2.923236 19 H 4.836640 4.736587 2.424710 1.103004 3.953932 11 12 13 14 15 11 H 0.000000 12 H 2.481717 0.000000 13 S 4.900580 6.081308 0.000000 14 O 3.939449 5.715204 1.676549 0.000000 15 O 4.985008 5.803706 1.458091 2.619641 0.000000 16 H 3.345521 5.261272 3.267758 2.039116 4.311581 17 H 2.438991 4.741694 3.523441 2.006359 4.070233 18 H 4.968189 5.905278 2.438532 2.849456 3.578177 19 H 5.548817 5.905865 2.448164 3.643989 2.954570 16 17 18 19 16 H 0.000000 17 H 1.809505 0.000000 18 H 2.711361 4.027855 0.000000 19 H 4.147963 5.001692 1.767689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9178426 0.8134478 0.6782914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3799494503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000608 -0.000128 -0.000333 Rot= 1.000000 0.000239 0.000094 -0.000050 Ang= 0.03 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) = -0.764971097944E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.62D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.27D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.22D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000382166 0.000133485 0.000480143 2 6 0.000260890 0.000060699 0.000136565 3 6 0.000099418 -0.000156020 -0.000271062 4 6 -0.000018143 -0.000167169 -0.000391615 5 6 0.000124628 -0.000145604 -0.000177789 6 6 0.000264640 0.000102039 0.000297544 7 1 0.000020256 0.000044912 0.000078313 8 1 0.000024772 0.000012041 0.000021773 9 6 0.000096801 -0.000280086 -0.000292503 10 6 -0.000050300 -0.000038145 -0.000556741 11 1 0.000006028 -0.000021139 -0.000025745 12 1 0.000017202 0.000017086 0.000050596 13 16 -0.000466873 -0.000042877 0.000333810 14 8 -0.000155980 0.000072800 0.000821431 15 8 -0.000635154 0.000608769 -0.000204376 16 1 0.000046880 0.000006105 -0.000195493 17 1 -0.000050366 -0.000138107 -0.000031493 18 1 0.000021705 -0.000051683 -0.000023020 19 1 0.000011430 -0.000017105 -0.000050337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821431 RMS 0.000245448 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 = 0.000000098 at pt 55 Maximum DWI gradient std dev = 0.058404345 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29974 NET REACTION COORDINATE UP TO THIS POINT = 8.97810 # 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 2.790364 -1.003901 -0.079453 2 6 0 1.590898 -1.377230 0.529588 3 6 0 0.542518 -0.451721 0.639664 4 6 0 0.703473 0.852621 0.129801 5 6 0 1.912115 1.217988 -0.476747 6 6 0 2.953311 0.292981 -0.579598 7 1 0 3.599736 -1.727078 -0.171596 8 1 0 1.464980 -2.390147 0.906938 9 6 0 -0.772065 -0.832310 1.215751 10 6 0 -0.424178 1.836100 0.224609 11 1 0 2.038638 2.222231 -0.879338 12 1 0 3.888554 0.578092 -1.057788 13 16 0 -2.044779 -0.358593 -0.028349 14 8 0 -1.714193 1.283302 -0.083763 15 8 0 -1.697431 -1.055155 -1.261342 16 1 0 -0.515503 2.247009 1.251507 17 1 0 -0.326562 2.672797 -0.497408 18 1 0 -0.979081 -0.302341 2.162361 19 1 0 -0.848674 -1.909986 1.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396075 0.000000 3 C 2.423808 1.402777 0.000000 4 C 2.800995 2.433020 1.409672 0.000000 5 C 2.421974 2.801972 2.431069 1.400789 0.000000 6 C 1.399500 2.424060 2.802338 2.424503 1.396534 7 H 1.089293 2.156267 3.410464 3.890248 3.408020 8 H 2.156684 1.088232 2.163300 3.420435 3.890135 9 C 3.794456 2.520188 1.484875 2.489074 3.777975 10 C 4.300156 3.805132 2.518113 1.499272 2.516392 11 H 3.407761 3.891229 3.419906 2.162605 1.089307 12 H 2.160061 3.409145 3.890734 3.410348 2.157171 13 S 4.878282 3.816681 2.673765 3.007481 4.282952 14 O 5.051965 4.286987 2.937073 2.464997 3.648125 15 O 4.641098 3.758226 2.999221 3.367377 4.337234 16 H 4.823756 4.253610 2.962584 2.165282 3.152629 17 H 4.838184 4.597183 3.436691 2.183439 2.669938 18 H 4.441467 3.228951 2.157819 2.880317 4.199441 19 H 4.045709 2.657340 2.167969 3.428388 4.590680 6 7 8 9 10 6 C 0.000000 7 H 2.159854 0.000000 8 H 3.409412 2.481951 0.000000 9 C 4.285788 4.673113 2.743463 0.000000 10 C 3.799394 5.389351 4.679279 2.867716 0.000000 11 H 2.156032 4.305226 4.979346 4.649696 2.726401 12 H 1.088409 2.486476 4.306309 5.373972 4.671914 13 S 5.070436 5.809804 4.161776 1.841736 2.739892 14 O 4.797102 6.108023 4.958110 2.655589 1.436947 15 O 4.889953 5.449679 4.060108 2.653668 3.491214 16 H 4.382219 5.895234 5.054132 3.090195 1.109822 17 H 4.053128 5.906003 5.551145 3.926724 1.109459 18 H 4.830782 5.333179 3.450862 1.104442 2.938661 19 H 4.835376 4.734365 2.422004 1.103119 3.960666 11 12 13 14 15 11 H 0.000000 12 H 2.481375 0.000000 13 S 4.905010 6.094387 0.000000 14 O 3.949465 5.730342 1.675762 0.000000 15 O 4.984516 5.823414 1.458122 2.618273 0.000000 16 H 3.326372 5.245364 3.281139 2.036795 4.314585 17 H 2.437838 4.740149 3.515908 2.006818 4.044812 18 H 4.973130 5.902405 2.436819 2.846002 3.578337 19 H 5.548346 5.904515 2.447269 3.641907 2.956393 16 17 18 19 16 H 0.000000 17 H 1.809888 0.000000 18 H 2.746588 4.043711 0.000000 19 H 4.174514 5.002222 1.767910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9247039 0.8098979 0.6756889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2565441765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000591 -0.000142 -0.000358 Rot= 1.000000 0.000240 0.000093 -0.000053 Ang= 0.03 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) = -0.766423415174E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=5.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.22D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.19D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.24D-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 0.000318980 0.000120140 0.000409826 2 6 0.000222111 0.000060741 0.000124664 3 6 0.000091178 -0.000137589 -0.000223888 4 6 -0.000014769 -0.000140187 -0.000322452 5 6 0.000109196 -0.000126866 -0.000147365 6 6 0.000213305 0.000092095 0.000249099 7 1 0.000013050 0.000041867 0.000066550 8 1 0.000020890 0.000012140 0.000019413 9 6 0.000080865 -0.000250196 -0.000257492 10 6 -0.000061002 -0.000030278 -0.000483342 11 1 0.000005400 -0.000019032 -0.000021335 12 1 0.000012557 0.000015121 0.000041880 13 16 -0.000388000 -0.000033995 0.000272642 14 8 -0.000076552 0.000073083 0.000708810 15 8 -0.000561869 0.000523850 -0.000161907 16 1 0.000036608 -0.000003937 -0.000191520 17 1 -0.000049905 -0.000136295 -0.000013516 18 1 0.000018440 -0.000048899 -0.000023348 19 1 0.000009518 -0.000011762 -0.000046719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708810 RMS 0.000210456 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 = 0.000000108 at pt 57 Maximum DWI gradient std dev = 0.069479014 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29975 NET REACTION COORDINATE UP TO THIS POINT = 9.27784 # 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 2.800077 -1.000284 -0.067545 2 6 0 1.597592 -1.376285 0.533615 3 6 0 0.544231 -0.454928 0.633237 4 6 0 0.703202 0.848163 0.120167 5 6 0 1.914348 1.215434 -0.480918 6 6 0 2.960558 0.295074 -0.572445 7 1 0 3.613648 -1.719902 -0.149773 8 1 0 1.473437 -2.388191 0.914309 9 6 0 -0.769648 -0.839949 1.208096 10 6 0 -0.422729 1.834339 0.209881 11 1 0 2.039290 2.218469 -0.887089 12 1 0 3.897919 0.582586 -1.045010 13 16 0 -2.049281 -0.358668 -0.024826 14 8 0 -1.719679 1.282997 -0.069088 15 8 0 -1.709707 -1.044215 -1.266170 16 1 0 -0.499915 2.263965 1.230495 17 1 0 -0.330772 2.657645 -0.528331 18 1 0 -0.973523 -0.316739 2.159398 19 1 0 -0.844695 -1.919327 1.423611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.424324 1.402994 0.000000 4 C 2.801584 2.432908 1.409453 0.000000 5 C 2.421734 2.801181 2.430776 1.401095 0.000000 6 C 1.399511 2.423734 2.802643 2.425134 1.396422 7 H 1.089271 2.156287 3.410950 3.890825 3.407854 8 H 2.156455 1.088254 2.163315 3.420221 3.889367 9 C 3.794193 2.519208 1.484918 2.490501 3.779048 10 C 4.300992 3.807179 2.520910 1.499438 2.514394 11 H 3.407465 3.890470 3.419597 2.162738 1.089342 12 H 2.160133 3.408920 3.891037 3.410921 2.157139 13 S 4.891806 3.827151 2.677428 3.008925 4.289076 14 O 5.063751 4.294103 2.939207 2.468857 3.657913 15 O 4.666560 3.779910 3.005868 3.365286 4.342396 16 H 4.819769 4.258709 2.973103 2.164444 3.139589 17 H 4.836835 4.595531 3.435546 2.182631 2.668854 18 H 4.434700 3.221249 2.156813 2.885631 4.202217 19 H 4.043828 2.655514 2.167550 3.428403 4.589801 6 7 8 9 10 6 C 0.000000 7 H 2.159932 0.000000 8 H 3.409088 2.481811 0.000000 9 C 4.286379 4.672409 2.741313 0.000000 10 C 3.798421 5.390206 4.682032 2.875518 0.000000 11 H 2.155733 4.304998 4.978609 4.651221 2.722579 12 H 1.088405 2.486707 4.306107 5.374595 4.670078 13 S 5.081905 5.825576 4.172587 1.840975 2.740446 14 O 4.809780 6.121135 4.963939 2.653424 1.436622 15 O 4.907782 5.480967 4.085727 2.654699 3.481539 16 H 4.370584 5.890479 5.063265 3.115693 1.110040 17 H 4.051733 5.904631 5.549490 3.929498 1.109615 18 H 4.828487 5.323841 3.439299 1.104667 2.954848 19 H 4.834021 4.732032 2.419288 1.103239 3.967519 11 12 13 14 15 11 H 0.000000 12 H 2.481039 0.000000 13 S 4.909333 6.107039 0.000000 14 O 3.959051 5.744598 1.675011 0.000000 15 O 4.984354 5.843018 1.458157 2.617064 0.000000 16 H 3.306629 5.229331 3.294628 2.034463 4.317521 17 H 2.436960 4.738633 3.507839 2.007392 4.018661 18 H 4.978495 5.899828 2.435128 2.842896 3.578506 19 H 5.547798 5.903054 2.446355 3.639867 2.957869 16 17 18 19 16 H 0.000000 17 H 1.810266 0.000000 18 H 2.783379 4.060046 0.000000 19 H 4.201917 5.002286 1.768126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9314512 0.8064360 0.6731427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1349947790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000573 -0.000154 -0.000386 Rot= 1.000000 0.000243 0.000093 -0.000054 Ang= 0.03 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) = -0.767663101273E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.52D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.18D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.17D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=6.20D-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 0.000260740 0.000104840 0.000344144 2 6 0.000183991 0.000058278 0.000108100 3 6 0.000081308 -0.000119799 -0.000183724 4 6 -0.000012994 -0.000113959 -0.000263045 5 6 0.000095967 -0.000109357 -0.000118233 6 6 0.000169689 0.000082402 0.000208648 7 1 0.000006855 0.000038199 0.000055611 8 1 0.000016960 0.000011706 0.000016508 9 6 0.000066500 -0.000218832 -0.000222222 10 6 -0.000073361 -0.000020976 -0.000419673 11 1 0.000005052 -0.000016815 -0.000017093 12 1 0.000008563 0.000013222 0.000034915 13 16 -0.000317073 -0.000029799 0.000220546 14 8 -0.000009522 0.000075456 0.000611140 15 8 -0.000483040 0.000448753 -0.000123173 16 1 0.000027109 -0.000014335 -0.000191053 17 1 -0.000050226 -0.000137129 0.000004716 18 1 0.000015687 -0.000045409 -0.000023655 19 1 0.000007795 -0.000006445 -0.000042458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611140 RMS 0.000179251 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 = 0.000000108 at pt 63 Maximum DWI gradient std dev = 0.084901245 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29975 NET REACTION COORDINATE UP TO THIS POINT = 9.57759 # 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 2.809471 -0.996619 -0.055828 2 6 0 1.604153 -1.375266 0.537688 3 6 0 0.545926 -0.458087 0.627005 4 6 0 0.702977 0.843760 0.110827 5 6 0 1.916588 1.212974 -0.484815 6 6 0 2.967574 0.297231 -0.565371 7 1 0 3.627032 -1.712705 -0.128437 8 1 0 1.481728 -2.386155 0.921696 9 6 0 -0.767297 -0.847778 1.200343 10 6 0 -0.421375 1.832509 0.194670 11 1 0 2.040015 2.214840 -0.894413 12 1 0 3.906920 0.587115 -1.032504 13 16 0 -2.053665 -0.358726 -0.021341 14 8 0 -1.724684 1.282609 -0.054224 15 8 0 -1.721975 -1.033262 -1.270873 16 1 0 -0.484531 2.281667 1.208053 17 1 0 -0.335433 2.641440 -0.560214 18 1 0 -0.968176 -0.331739 2.156443 19 1 0 -0.840756 -1.928892 1.408198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395860 0.000000 3 C 2.424853 1.403224 0.000000 4 C 2.802157 2.432777 1.409224 0.000000 5 C 2.421480 2.800377 2.430494 1.401413 0.000000 6 C 1.399528 2.423407 2.802970 2.425765 1.396296 7 H 1.089247 2.156300 3.411448 3.891383 3.407671 8 H 2.156215 1.088277 2.163334 3.419987 3.888586 9 C 3.793861 2.518160 1.484968 2.491997 3.780171 10 C 4.301752 3.809231 2.523770 1.499607 2.512289 11 H 3.407162 3.889698 3.419291 2.162877 1.089376 12 H 2.160210 3.408692 3.891362 3.411499 2.157101 13 S 4.904914 3.837381 2.681062 3.010401 4.295108 14 O 5.074785 4.300677 2.941049 2.472523 3.667305 15 O 4.691660 3.801445 3.012663 3.363436 4.347712 16 H 4.816119 4.264405 2.984244 2.163714 3.126224 17 H 4.835318 4.593616 3.434145 2.181798 2.667921 18 H 4.427959 3.213440 2.155841 2.891210 4.205264 19 H 4.041864 2.653652 2.167122 3.428394 4.588874 6 7 8 9 10 6 C 0.000000 7 H 2.160009 0.000000 8 H 3.408763 2.481662 0.000000 9 C 4.286963 4.671604 2.739044 0.000000 10 C 3.797329 5.390968 4.684815 2.883570 0.000000 11 H 2.155425 4.304759 4.977860 4.652809 2.718588 12 H 1.088402 2.486936 4.305902 5.375205 4.668094 13 S 5.093042 5.840809 4.183156 1.840224 2.740901 14 O 4.821776 6.133375 4.969239 2.651241 1.436298 15 O 4.925425 5.511686 4.111130 2.655696 3.471601 16 H 4.358904 5.886099 5.073139 3.142204 1.110260 17 H 4.050333 5.903062 5.547508 3.932010 1.109777 18 H 4.826386 5.314479 3.427427 1.104888 2.971786 19 H 4.832595 4.729600 2.416549 1.103362 3.974502 11 12 13 14 15 11 H 0.000000 12 H 2.480704 0.000000 13 S 4.913625 6.119284 0.000000 14 O 3.968367 5.758100 1.674303 0.000000 15 O 4.984421 5.862329 1.458199 2.616009 0.000000 16 H 3.286055 5.213103 3.308364 2.032102 4.320312 17 H 2.436479 4.737180 3.499099 2.008100 3.991361 18 H 4.984175 5.897478 2.433467 2.839978 3.578665 19 H 5.547195 5.901504 2.445435 3.637822 2.959074 16 17 18 19 16 H 0.000000 17 H 1.810644 0.000000 18 H 2.821923 4.076810 0.000000 19 H 4.230339 5.001793 1.768334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9380981 0.8030918 0.6706685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0170967392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000553 -0.000163 -0.000421 Rot= 1.000000 0.000248 0.000092 -0.000055 Ang= 0.03 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) = -0.768711826601E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.11D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=7.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.74D-07 Max=3.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.12D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.14D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=6.14D-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 0.000208409 0.000088691 0.000284417 2 6 0.000148431 0.000054132 0.000089798 3 6 0.000070563 -0.000102946 -0.000149489 4 6 -0.000012738 -0.000088723 -0.000212321 5 6 0.000083968 -0.000093330 -0.000091615 6 6 0.000132722 0.000073121 0.000174408 7 1 0.000001811 0.000034093 0.000045692 8 1 0.000013261 0.000010861 0.000013485 9 6 0.000053780 -0.000187717 -0.000188035 10 6 -0.000087466 -0.000010591 -0.000364214 11 1 0.000004807 -0.000014566 -0.000013222 12 1 0.000005123 0.000011415 0.000029273 13 16 -0.000254326 -0.000028543 0.000176108 14 8 0.000048851 0.000080561 0.000527137 15 8 -0.000403537 0.000383370 -0.000089306 16 1 0.000018145 -0.000025786 -0.000194624 17 1 -0.000051402 -0.000141075 0.000024193 18 1 0.000013356 -0.000041481 -0.000023825 19 1 0.000006244 -0.000001486 -0.000037858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527137 RMS 0.000152168 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 = 0.000000112 at pt 85 Maximum DWI gradient std dev = 0.106703986 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29975 NET REACTION COORDINATE UP TO THIS POINT = 9.87734 # 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 2.818465 -0.992975 -0.044393 2 6 0 1.610479 -1.374211 0.541707 3 6 0 0.547559 -0.461175 0.620960 4 6 0 0.702773 0.839436 0.101771 5 6 0 1.918848 1.210628 -0.488368 6 6 0 2.974349 0.299431 -0.558330 7 1 0 3.639769 -1.705609 -0.107763 8 1 0 1.489700 -2.384099 0.928926 9 6 0 -0.765029 -0.855725 1.192572 10 6 0 -0.420168 1.830609 0.178818 11 1 0 2.040875 2.211385 -0.901176 12 1 0 3.915588 0.591658 -1.020157 13 16 0 -2.057901 -0.358803 -0.017885 14 8 0 -1.729266 1.282128 -0.039046 15 8 0 -1.733977 -1.022234 -1.275438 16 1 0 -0.469342 2.300354 1.183851 17 1 0 -0.340675 2.623936 -0.593383 18 1 0 -0.963036 -0.347163 2.153518 19 1 0 -0.836871 -1.938573 1.392466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395738 0.000000 3 C 2.425391 1.403466 0.000000 4 C 2.802721 2.432634 1.408985 0.000000 5 C 2.421216 2.799561 2.430220 1.401744 0.000000 6 C 1.399551 2.423076 2.803312 2.426396 1.396158 7 H 1.089222 2.156306 3.411952 3.891928 3.407472 8 H 2.155967 1.088301 2.163356 3.419739 3.887795 9 C 3.793462 2.517041 1.485024 2.493564 3.781345 10 C 4.302464 3.811311 2.526709 1.499786 2.510082 11 H 3.406852 3.888914 3.418986 2.163022 1.089410 12 H 2.160291 3.408458 3.891702 3.412081 2.157057 13 S 4.917502 3.847235 2.684590 3.011879 4.301047 14 O 5.085074 4.306659 2.942558 2.476009 3.676376 15 O 4.716042 3.822472 3.019357 3.361588 4.352963 16 H 4.812928 4.270883 2.996160 2.163107 3.112439 17 H 4.833591 4.591363 3.432419 2.180932 2.667193 18 H 4.421271 3.205580 2.154908 2.896998 4.208507 19 H 4.039827 2.651757 2.166696 3.428372 4.587918 6 7 8 9 10 6 C 0.000000 7 H 2.160088 0.000000 8 H 3.408437 2.481506 0.000000 9 C 4.287539 4.670698 2.736647 0.000000 10 C 3.796135 5.391666 4.687645 2.891888 0.000000 11 H 2.155107 4.304510 4.977101 4.654465 2.714426 12 H 1.088399 2.487162 4.305693 5.375804 4.665975 13 S 5.103812 5.855375 4.193298 1.839472 2.741238 14 O 4.833151 6.144740 4.973925 2.648972 1.435978 15 O 4.942608 5.541445 4.135938 2.656625 3.461166 16 H 4.347172 5.882245 5.083988 3.169912 1.110482 17 H 4.048943 5.901248 5.545098 3.934178 1.109947 18 H 4.824438 5.305147 3.415354 1.105105 2.989454 19 H 4.831114 4.727078 2.413771 1.103485 3.981623 11 12 13 14 15 11 H 0.000000 12 H 2.480367 0.000000 13 S 4.917930 6.131110 0.000000 14 O 3.977531 5.770936 1.673650 0.000000 15 O 4.984564 5.881106 1.458255 2.615105 0.000000 16 H 3.264421 5.196625 3.322469 2.029696 4.322846 17 H 2.436538 4.735828 3.489526 2.008960 3.962455 18 H 4.990070 5.895300 2.431842 2.837082 3.578800 19 H 5.546563 5.899889 2.444521 3.635728 2.960099 16 17 18 19 16 H 0.000000 17 H 1.811028 0.000000 18 H 2.862400 4.093925 0.000000 19 H 4.259942 5.000630 1.768532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9446483 0.7998969 0.6682869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9048105896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000530 -0.000172 -0.000460 Rot= 1.000000 0.000257 0.000092 -0.000055 Ang= 0.03 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) = -0.769592389116E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.83D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.04D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.40D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.74D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.06D-08 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.12D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.20D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163012 0.000072973 0.000231851 2 6 0.000116884 0.000049079 0.000072246 3 6 0.000059754 -0.000087495 -0.000120470 4 6 -0.000013913 -0.000064677 -0.000169610 5 6 0.000072486 -0.000079048 -0.000068578 6 6 0.000101773 0.000064305 0.000145132 7 1 -0.000001984 0.000029778 0.000036988 8 1 0.000010009 0.000009772 0.000010679 9 6 0.000042799 -0.000158451 -0.000156285 10 6 -0.000103079 0.000000474 -0.000315638 11 1 0.000004527 -0.000012388 -0.000009898 12 1 0.000002203 0.000009716 0.000024627 13 16 -0.000200175 -0.000028626 0.000138444 14 8 0.000101351 0.000088644 0.000455317 15 8 -0.000327984 0.000327761 -0.000061087 16 1 0.000009485 -0.000038947 -0.000202454 17 1 -0.000053394 -0.000148318 0.000045746 18 1 0.000011377 -0.000037392 -0.000023778 19 1 0.000004870 0.000002842 -0.000033232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455317 RMS 0.000129760 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 = 0.000000122 at pt 17 Maximum DWI gradient std dev = 0.137187156 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29974 NET REACTION COORDINATE UP TO THIS POINT = 10.17708 # 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 2.826986 -0.989413 -0.033323 2 6 0 1.616492 -1.373150 0.545611 3 6 0 0.549093 -0.464169 0.615119 4 6 0 0.702560 0.835211 0.093005 5 6 0 1.921117 1.208408 -0.491536 6 6 0 2.980855 0.301644 -0.551315 7 1 0 3.651757 -1.698722 -0.087908 8 1 0 1.497238 -2.382068 0.935889 9 6 0 -0.762864 -0.863722 1.184871 10 6 0 -0.419168 1.828625 0.162207 11 1 0 2.041889 2.208132 -0.907292 12 1 0 3.923911 0.596180 -1.007933 13 16 0 -2.061962 -0.358928 -0.014454 14 8 0 -1.733460 1.281549 -0.023448 15 8 0 -1.745457 -1.011057 -1.279869 16 1 0 -0.454378 2.320190 1.157590 17 1 0 -0.346631 2.604885 -0.628068 18 1 0 -0.958114 -0.362842 2.150649 19 1 0 -0.833055 -1.948274 1.376616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395606 0.000000 3 C 2.425934 1.403716 0.000000 4 C 2.803283 2.432484 1.408738 0.000000 5 C 2.420945 2.798734 2.429949 1.402086 0.000000 6 C 1.399578 2.422740 2.803659 2.427029 1.396008 7 H 1.089195 2.156304 3.412462 3.892468 3.407262 8 H 2.155711 1.088327 2.163379 3.419481 3.886996 9 C 3.792996 2.515850 1.485089 2.495198 3.782568 10 C 4.303149 3.813434 2.529736 1.499979 2.507784 11 H 3.406537 3.888119 3.418680 2.163171 1.089444 12 H 2.160374 3.408217 3.892048 3.412668 2.157006 13 S 4.929471 3.856597 2.687944 3.013320 4.306863 14 O 5.094608 4.312010 2.943696 2.479309 3.685158 15 O 4.739365 3.842679 3.025727 3.359505 4.357897 16 H 4.810312 4.278292 3.008967 2.162640 3.098169 17 H 4.831620 4.588697 3.430296 2.180022 2.666734 18 H 4.414670 3.197728 2.154018 2.902941 4.211881 19 H 4.037728 2.649833 2.166282 3.428346 4.586949 6 7 8 9 10 6 C 0.000000 7 H 2.160167 0.000000 8 H 3.408109 2.481345 0.000000 9 C 4.288106 4.669697 2.734123 0.000000 10 C 3.794857 5.392325 4.690537 2.900467 0.000000 11 H 2.154779 4.304251 4.976334 4.656187 2.710103 12 H 1.088396 2.487386 4.305479 5.376390 4.663741 13 S 5.114154 5.869159 4.202875 1.838710 2.741417 14 O 4.843926 6.155220 4.977934 2.646561 1.435661 15 O 4.959032 5.569881 4.159847 2.657468 3.449989 16 H 4.335402 5.879053 5.095998 3.198938 1.110704 17 H 4.047589 5.899146 5.542159 3.935891 1.110124 18 H 4.822616 5.295906 3.403185 1.105319 3.007806 19 H 4.829592 4.724473 2.410951 1.103606 3.988868 11 12 13 14 15 11 H 0.000000 12 H 2.480025 0.000000 13 S 4.922250 6.142467 0.000000 14 O 3.986602 5.783147 1.673069 0.000000 15 O 4.984575 5.899059 1.458329 2.614342 0.000000 16 H 3.241550 5.179876 3.337017 2.027233 4.324962 17 H 2.437296 4.734631 3.478946 2.009994 3.931488 18 H 4.996092 5.893262 2.430260 2.834058 3.578902 19 H 5.545922 5.898224 2.443627 3.633548 2.961041 16 17 18 19 16 H 0.000000 17 H 1.811418 0.000000 18 H 2.904923 4.111276 0.000000 19 H 4.290823 4.998663 1.768717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9510963 0.7968823 0.6660233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8001791617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000502 -0.000180 -0.000505 Rot= 1.000000 0.000269 0.000091 -0.000055 Ang= 0.03 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) = -0.770329092480E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.97D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.73D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.00D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.09D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125283 0.000058703 0.000187563 2 6 0.000090602 0.000043766 0.000057148 3 6 0.000049464 -0.000073646 -0.000096343 4 6 -0.000016505 -0.000042392 -0.000134425 5 6 0.000061508 -0.000066757 -0.000049904 6 6 0.000076419 0.000056280 0.000120111 7 1 -0.000004517 0.000025543 0.000029655 8 1 0.000007350 0.000008603 0.000008320 9 6 0.000033729 -0.000132460 -0.000128211 10 6 -0.000119677 0.000011815 -0.000273183 11 1 0.000004142 -0.000010404 -0.000007216 12 1 -0.000000142 0.000008167 0.000020747 13 16 -0.000155244 -0.000029019 0.000106980 14 8 0.000149789 0.000099675 0.000394261 15 8 -0.000260543 0.000281963 -0.000038732 16 1 0.000000956 -0.000054232 -0.000214176 17 1 -0.000056006 -0.000158525 0.000069750 18 1 0.000009722 -0.000033407 -0.000023482 19 1 0.000003671 0.000006327 -0.000028865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394261 RMS 0.000112662 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 = 0.000000148 at pt 17 Maximum DWI gradient std dev = 0.178082345 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29973 NET REACTION COORDINATE UP TO THIS POINT = 10.47680 # 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 2.834981 -0.985979 -0.022676 2 6 0 1.622141 -1.372102 0.549380 3 6 0 0.550501 -0.467055 0.609513 4 6 0 0.702310 0.831096 0.084542 5 6 0 1.923360 1.206316 -0.494311 6 6 0 2.987048 0.303842 -0.544353 7 1 0 3.662933 -1.692121 -0.068980 8 1 0 1.504286 -2.380088 0.942555 9 6 0 -0.760820 -0.871714 1.177317 10 6 0 -0.418435 1.826521 0.144786 11 1 0 2.043029 2.205091 -0.912744 12 1 0 3.931847 0.600639 -0.995869 13 16 0 -2.065819 -0.359120 -0.011056 14 8 0 -1.737272 1.280876 -0.007368 15 8 0 -1.756197 -0.999654 -1.284184 16 1 0 -0.439708 2.341205 1.129063 17 1 0 -0.353420 2.584081 -0.664324 18 1 0 -0.953433 -0.378631 2.147865 19 1 0 -0.829332 -1.957915 1.360825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395465 0.000000 3 C 2.426477 1.403972 0.000000 4 C 2.803844 2.432333 1.408487 0.000000 5 C 2.420671 2.797904 2.429679 1.402435 0.000000 6 C 1.399610 2.422398 2.804005 2.427659 1.395849 7 H 1.089167 2.156297 3.412971 3.893004 3.407046 8 H 2.155450 1.088353 2.163404 3.419218 3.886194 9 C 3.792469 2.514596 1.485165 2.496892 3.783831 10 C 4.303826 3.815604 2.532845 1.500191 2.505415 11 H 3.406220 3.887321 3.418373 2.163324 1.089476 12 H 2.160457 3.407968 3.892393 3.413254 2.156948 13 S 4.940741 3.865393 2.691075 3.014679 4.312502 14 O 5.103368 4.316702 2.944438 2.482400 3.693630 15 O 4.761356 3.861845 3.031601 3.356980 4.362264 16 H 4.808351 4.286712 3.022709 2.162327 3.083408 17 H 4.829383 4.585553 3.427705 2.179065 2.666621 18 H 4.408197 3.189940 2.153176 2.908991 4.215340 19 H 4.035583 2.647893 2.165889 3.428324 4.585979 6 7 8 9 10 6 C 0.000000 7 H 2.160247 0.000000 8 H 3.407780 2.481181 0.000000 9 C 4.288658 4.668609 2.731484 0.000000 10 C 3.793518 5.392968 4.693490 2.909265 0.000000 11 H 2.154445 4.303986 4.975565 4.657967 2.705641 12 H 1.088394 2.487607 4.305262 5.376959 4.661420 13 S 5.124001 5.882078 4.211808 1.837935 2.741384 14 O 4.854085 6.164797 4.981236 2.643971 1.435343 15 O 4.974417 5.596714 4.182668 2.658219 3.437852 16 H 4.323635 5.876622 5.109257 3.229287 1.110924 17 H 4.046308 5.896730 5.538601 3.937021 1.110307 18 H 4.820912 5.286823 3.391015 1.105529 3.026755 19 H 4.828044 4.721804 2.408101 1.103722 3.996191 11 12 13 14 15 11 H 0.000000 12 H 2.479680 0.000000 13 S 4.926545 6.153291 0.000000 14 O 3.995567 5.794719 1.672586 0.000000 15 O 4.984223 5.915903 1.458424 2.613700 0.000000 16 H 3.217372 5.162886 3.351994 2.024709 4.326458 17 H 2.438917 4.733654 3.467203 2.011213 3.898097 18 H 5.002173 5.891349 2.428729 2.830795 3.578975 19 H 5.545286 5.896527 2.442765 3.631264 2.961995 16 17 18 19 16 H 0.000000 17 H 1.811813 0.000000 18 H 2.949471 4.128690 0.000000 19 H 4.322957 4.995743 1.768890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574307 0.7940731 0.6639028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050520073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000470 -0.000189 -0.000551 Rot= 1.000000 0.000283 0.000090 -0.000054 Ang= 0.03 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) = -0.770947511385E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.72D-03 Max=6.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.90D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.72D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.93D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.06D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095737 0.000046934 0.000152008 2 6 0.000069835 0.000038787 0.000045461 3 6 0.000040343 -0.000061965 -0.000076906 4 6 -0.000020124 -0.000022163 -0.000106612 5 6 0.000051167 -0.000056505 -0.000035711 6 6 0.000056577 0.000049113 0.000099285 7 1 -0.000005903 0.000021669 0.000023776 8 1 0.000005325 0.000007521 0.000006505 9 6 0.000026574 -0.000110796 -0.000104915 10 6 -0.000136157 0.000022884 -0.000236689 11 1 0.000003651 -0.000008710 -0.000005193 12 1 -0.000001867 0.000006817 0.000017525 13 16 -0.000119731 -0.000029006 0.000081564 14 8 0.000194398 0.000112742 0.000342619 15 8 -0.000204539 0.000245802 -0.000021824 16 1 -0.000007477 -0.000071539 -0.000228700 17 1 -0.000058867 -0.000170713 0.000095849 18 1 0.000008359 -0.000029781 -0.000022973 19 1 0.000002701 0.000008911 -0.000025069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342619 RMS 0.000101202 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 = 0.000000169 at pt 23 Maximum DWI gradient std dev = 0.229024254 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29972 NET REACTION COORDINATE UP TO THIS POINT = 10.77652 # 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 2.842434 -0.982690 -0.012476 2 6 0 1.627417 -1.371073 0.553034 3 6 0 0.551775 -0.469830 0.604172 4 6 0 0.702004 0.827094 0.076398 5 6 0 1.925534 1.204348 -0.496718 6 6 0 2.992891 0.306003 -0.537489 7 1 0 3.673292 -1.685835 -0.051017 8 1 0 1.510847 -2.378162 0.948958 9 6 0 -0.758909 -0.879664 1.169960 10 6 0 -0.418021 1.824239 0.126592 11 1 0 2.044235 2.202256 -0.917570 12 1 0 3.939349 0.605002 -0.984043 13 16 0 -2.069460 -0.359386 -0.007699 14 8 0 -1.740679 1.280117 0.009181 15 8 0 -1.766083 -0.987967 -1.288401 16 1 0 -0.425439 2.363255 1.098203 17 1 0 -0.361120 2.561402 -0.701989 18 1 0 -0.949008 -0.394432 2.145187 19 1 0 -0.825723 -1.967446 1.345206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395317 0.000000 3 C 2.427014 1.404229 0.000000 4 C 2.804400 2.432182 1.408235 0.000000 5 C 2.420399 2.797078 2.429412 1.402786 0.000000 6 C 1.399645 2.422054 2.804345 2.428283 1.395685 7 H 1.089139 2.156283 3.413475 3.893533 3.406826 8 H 2.155185 1.088381 2.163430 3.418955 3.885398 9 C 3.791892 2.513291 1.485252 2.498633 3.785123 10 C 4.304504 3.817812 2.536009 1.500424 2.503004 11 H 3.405906 3.886527 3.418067 2.163476 1.089508 12 H 2.160540 3.407714 3.892730 3.413835 2.156885 13 S 4.951286 3.873607 2.693967 3.015927 4.317914 14 O 5.111330 4.320725 2.944771 2.485246 3.701729 15 O 4.781887 3.879884 3.036901 3.353890 4.365896 16 H 4.807073 4.296119 3.037332 2.162176 3.068210 17 H 4.826880 4.581890 3.424588 2.178059 2.666930 18 H 4.401885 3.182255 2.152385 2.915107 4.218856 19 H 4.033413 2.645958 2.165522 3.428305 4.585016 6 7 8 9 10 6 C 0.000000 7 H 2.160329 0.000000 8 H 3.407451 2.481015 0.000000 9 C 4.289195 4.667452 2.728760 0.000000 10 C 3.792145 5.393608 4.696488 2.918204 0.000000 11 H 2.154109 4.303719 4.974802 4.659788 2.701088 12 H 1.088391 2.487822 4.305042 5.377508 4.659047 13 S 5.133305 5.894111 4.220101 1.837148 2.741077 14 O 4.863582 6.173458 4.983835 2.641200 1.435019 15 O 4.988593 5.621827 4.204366 2.658885 3.424614 16 H 4.311931 5.874984 5.123721 3.260809 1.111135 17 H 4.045154 5.894002 5.534363 3.937431 1.110492 18 H 4.819328 5.277944 3.378911 1.105737 3.046174 19 H 4.826481 4.719097 2.405257 1.103832 4.003513 11 12 13 14 15 11 H 0.000000 12 H 2.479334 0.000000 13 S 4.930757 6.163528 0.000000 14 O 4.004346 5.805601 1.672229 0.000000 15 O 4.983328 5.931454 1.458544 2.613153 0.000000 16 H 3.191951 5.145734 3.367283 2.022131 4.327112 17 H 2.441555 4.732979 3.454195 2.012620 3.862100 18 H 5.008270 5.889566 2.427253 2.827257 3.579025 19 H 5.544657 5.894811 2.441944 3.628880 2.963030 16 17 18 19 16 H 0.000000 17 H 1.812206 0.000000 18 H 2.995853 4.145959 0.000000 19 H 4.356169 4.991725 1.769050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9636444 0.7914803 0.6619423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6206259353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000434 -0.000201 -0.000597 Rot= 1.000000 0.000297 0.000088 -0.000053 Ang= 0.04 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) = -0.771473613700E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.51D-04 Max=7.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.21D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.71D-07 Max=3.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.86D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.04D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074114 0.000038078 0.000125151 2 6 0.000054505 0.000034496 0.000037179 3 6 0.000032761 -0.000052642 -0.000062098 4 6 -0.000024293 -0.000004605 -0.000085878 5 6 0.000042128 -0.000048215 -0.000025515 6 6 0.000042022 0.000043186 0.000082889 7 1 -0.000006381 0.000018392 0.000019326 8 1 0.000003896 0.000006621 0.000005211 9 6 0.000021288 -0.000094080 -0.000086965 10 6 -0.000151121 0.000033001 -0.000206717 11 1 0.000003122 -0.000007349 -0.000003746 12 1 -0.000002946 0.000005728 0.000014937 13 16 -0.000093438 -0.000028444 0.000062058 14 8 0.000234113 0.000126368 0.000299316 15 8 -0.000161912 0.000218784 -0.000009389 16 1 -0.000015690 -0.000090100 -0.000244035 17 1 -0.000061445 -0.000183164 0.000122697 18 1 0.000007308 -0.000026734 -0.000022400 19 1 0.000001968 0.000010680 -0.000022021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299316 RMS 0.000094951 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 = 0.000000193 at pt 25 Maximum DWI gradient std dev = 0.285943020 at pt 271 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29971 NET REACTION COORDINATE UP TO THIS POINT = 11.07623 # 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 2.849382 -0.979532 -0.002704 2 6 0 1.632354 -1.370061 0.556600 3 6 0 0.552926 -0.472505 0.599102 4 6 0 0.701641 0.823200 0.068577 5 6 0 1.927612 1.202502 -0.498792 6 6 0 2.998382 0.308130 -0.530751 7 1 0 3.682902 -1.679837 -0.033972 8 1 0 1.516982 -2.376283 0.955147 9 6 0 -0.757128 -0.887557 1.162806 10 6 0 -0.417949 1.821712 0.107727 11 1 0 2.045451 2.199618 -0.921835 12 1 0 3.946407 0.609270 -0.972508 13 16 0 -2.072899 -0.359710 -0.004379 14 8 0 -1.743629 1.279291 0.026096 15 8 0 -1.775152 -0.975984 -1.292528 16 1 0 -0.411699 2.386039 1.065096 17 1 0 -0.369741 2.536838 -0.740720 18 1 0 -0.944828 -0.410214 2.142612 19 1 0 -0.822236 -1.976849 1.329779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395167 0.000000 3 C 2.427541 1.404485 0.000000 4 C 2.804944 2.432033 1.407986 0.000000 5 C 2.420131 2.796267 2.429152 1.403133 0.000000 6 C 1.399681 2.421712 2.804677 2.428891 1.395518 7 H 1.089111 2.156267 3.413970 3.894051 3.406608 8 H 2.154920 1.088408 2.163456 3.418695 3.884617 9 C 3.791277 2.511955 1.485352 2.500406 3.786434 10 C 4.305184 3.820032 2.539188 1.500680 2.500588 11 H 3.405599 3.885747 3.417766 2.163624 1.089538 12 H 2.160620 3.407458 3.893060 3.414401 2.156819 13 S 4.961152 3.881289 2.696640 3.017063 4.323082 14 O 5.118482 4.324091 2.944705 2.487804 3.709368 15 O 4.801039 3.896879 3.041661 3.350250 4.368784 16 H 4.806444 4.306391 3.052691 2.162184 3.052684 17 H 4.824135 4.577694 3.420904 2.177011 2.667736 18 H 4.395740 3.174683 2.151643 2.921265 4.222413 19 H 4.031244 2.644052 2.165181 3.428280 4.584060 6 7 8 9 10 6 C 0.000000 7 H 2.160410 0.000000 8 H 3.407126 2.480847 0.000000 9 C 4.289715 4.666246 2.725986 0.000000 10 C 3.790765 5.394248 4.699493 2.927178 0.000000 11 H 2.153776 4.303455 4.974054 4.661634 2.696507 12 H 1.088388 2.488031 4.304821 5.378039 4.656665 13 S 5.142078 5.905325 4.227825 1.836355 2.740443 14 O 4.872361 6.181205 4.985774 2.638281 1.434681 15 O 5.001588 5.645329 4.225047 2.659485 3.410251 16 H 4.300358 5.874101 5.139222 3.293220 1.111332 17 H 4.044191 5.890990 5.529416 3.936999 1.110672 18 H 4.817861 5.269284 3.366899 1.105942 3.065917 19 H 4.824916 4.716387 2.402465 1.103936 4.010726 11 12 13 14 15 11 H 0.000000 12 H 2.478994 0.000000 13 S 4.934845 6.173188 0.000000 14 O 4.012818 5.815725 1.672027 0.000000 15 O 4.981855 5.945729 1.458689 2.612667 0.000000 16 H 3.165475 5.128531 3.382677 2.019517 4.326730 17 H 2.445337 4.732693 3.439903 2.014199 3.823557 18 H 5.014362 5.887912 2.425833 2.823499 3.579067 19 H 5.544030 5.893089 2.441162 3.626431 2.964165 16 17 18 19 16 H 0.000000 17 H 1.812588 0.000000 18 H 3.043730 4.162864 0.000000 19 H 4.390146 4.986490 1.769201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9697460 0.7890937 0.6601407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5469799668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000397 -0.000214 -0.000638 Rot= 1.000000 0.000311 0.000086 -0.000053 Ang= 0.04 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) = -0.771932421613E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.69D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.78D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=5.64D-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 0.000059496 0.000032091 0.000106271 2 6 0.000044003 0.000031086 0.000031696 3 6 0.000026891 -0.000045760 -0.000051662 4 6 -0.000028321 0.000009852 -0.000071770 5 6 0.000034901 -0.000041679 -0.000018345 6 6 0.000032329 0.000038789 0.000071138 7 1 -0.000006261 0.000015825 0.000016177 8 1 0.000002970 0.000005924 0.000004337 9 6 0.000017653 -0.000082379 -0.000074373 10 6 -0.000163154 0.000041425 -0.000184073 11 1 0.000002635 -0.000006299 -0.000002742 12 1 -0.000003469 0.000004938 0.000013013 13 16 -0.000075486 -0.000027445 0.000048430 14 8 0.000267178 0.000138734 0.000263566 15 8 -0.000132788 0.000200035 -0.000000337 16 1 -0.000023414 -0.000108623 -0.000257862 17 1 -0.000063205 -0.000193935 0.000148322 18 1 0.000006574 -0.000024428 -0.000021971 19 1 0.000001467 0.000011849 -0.000019816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267178 RMS 0.000092582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 25 Maximum DWI gradient std dev = 0.341536895 at pt 355 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29972 NET REACTION COORDINATE UP TO THIS POINT = 11.37595 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001446 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 2.624888 -1.055673 -0.250625 2 6 0 1.563176 -1.375163 0.528458 3 6 0 0.563342 -0.379763 0.903897 4 6 0 0.744841 0.974187 0.405595 5 6 0 1.881134 1.245774 -0.460614 6 6 0 2.791157 0.287069 -0.761040 7 1 0 3.377168 -1.797368 -0.518886 8 1 0 1.422385 -2.386418 0.907600 9 6 0 -0.569026 -0.754680 1.586518 10 6 0 -0.211318 1.942786 0.623863 11 1 0 1.980897 2.260480 -0.846827 12 1 0 3.654259 0.492082 -1.389685 13 16 0 -2.025886 -0.291171 -0.298304 14 8 0 -1.736881 1.137034 -0.330666 15 8 0 -1.723643 -1.315323 -1.239582 16 1 0 -0.889068 1.928570 1.473400 17 1 0 -0.206907 2.882975 0.083313 18 1 0 -1.179373 -0.061361 2.147452 19 1 0 -0.753078 -1.784374 1.855372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355093 0.000000 3 C 2.457590 1.459947 0.000000 4 C 2.843508 2.490826 1.454108 0.000000 5 C 2.427741 2.819339 2.498168 1.454387 0.000000 6 C 1.446073 2.435931 2.860043 2.453687 1.355549 7 H 1.089954 2.136762 3.457099 3.932599 3.391494 8 H 2.135037 1.089131 2.182803 3.464786 3.908360 9 C 3.696861 2.459833 1.374332 2.471802 3.767738 10 C 4.218952 3.763870 2.464296 1.378428 2.457697 11 H 3.430314 3.909450 3.470646 2.179666 1.090294 12 H 2.180048 3.396837 3.946442 3.452560 2.138971 13 S 4.713431 3.839263 2.856088 3.126265 4.201589 14 O 4.882561 4.235517 3.019246 2.593751 3.621981 15 O 4.467122 3.732657 3.271097 3.747249 4.490036 16 H 4.921977 4.221501 2.786078 2.172719 3.446830 17 H 4.862461 4.632827 3.451391 2.157118 2.708541 18 H 4.605631 3.445112 2.164455 2.794463 4.228158 19 H 4.046837 2.700590 2.147369 3.457640 4.635155 6 7 8 9 10 6 C 0.000000 7 H 2.178744 0.000000 8 H 3.435903 2.490586 0.000000 9 C 4.229314 4.592643 2.662558 0.000000 10 C 3.697866 5.307717 4.635892 2.886344 0.000000 11 H 2.135002 4.303865 4.998361 4.638369 2.658884 12 H 1.087276 2.465086 4.306337 5.314916 4.593648 13 S 4.873642 5.613402 4.211275 2.426899 3.022187 14 O 4.627180 5.899122 4.891726 2.935654 1.971726 15 O 4.814570 5.173978 3.956656 3.103918 4.046582 16 H 4.607743 6.004380 4.927683 2.704635 1.086858 17 H 4.054633 5.925694 5.576786 3.952631 1.084513 18 H 4.934150 5.557441 3.703008 1.080677 2.697232 19 H 4.868069 4.764053 2.448135 1.080013 3.962555 11 12 13 14 15 11 H 0.000000 12 H 2.494407 0.000000 13 S 4.781852 5.836835 0.000000 14 O 3.917962 5.531896 1.457512 0.000000 15 O 5.163743 5.675480 1.423461 2.615408 0.000000 16 H 3.705443 5.559008 3.059173 2.144754 4.310410 17 H 2.457467 4.774379 3.678250 2.358074 4.655776 18 H 4.933960 6.015117 2.598292 2.808564 3.652486 19 H 5.580084 5.927669 2.913420 3.779055 3.277308 16 17 18 19 16 H 0.000000 17 H 1.818948 0.000000 18 H 2.120955 3.724980 0.000000 19 H 3.735017 5.022215 1.798837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585089 0.8060439 0.6961869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3234039409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.013151 0.002728 0.009277 Rot= 0.999994 -0.003526 -0.000091 -0.000544 Ang= -0.41 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) = -0.469189473296E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=8.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.33D-04 Max=5.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=3.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.33D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.86D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=5.17D-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 0.000043255 -0.000166938 -0.000083259 2 6 -0.000045255 -0.000237706 -0.000047600 3 6 0.000320054 -0.000210857 0.000588172 4 6 0.000568449 0.000590176 0.000462311 5 6 0.000227958 0.000155030 -0.000289801 6 6 0.000059309 -0.000062049 -0.000200747 7 1 0.000014600 -0.000001753 -0.000016707 8 1 -0.000001231 -0.000032015 -0.000010653 9 6 -0.005098932 0.002039140 -0.006313830 10 6 -0.002047579 -0.000608014 -0.000447687 11 1 0.000012667 0.000013679 -0.000042085 12 1 0.000013683 -0.000034515 -0.000035942 13 16 0.004610484 -0.002492716 0.005597581 14 8 0.000980053 0.001468417 0.000913587 15 8 -0.000405938 -0.000542119 -0.000251843 16 1 0.000109476 -0.000004357 -0.000352833 17 1 0.000406981 0.000250947 0.000388429 18 1 0.000035629 -0.000100981 -0.000136316 19 1 0.000196335 -0.000023368 0.000279224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313830 RMS 0.001569521 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 = 0.000670158 at pt 1 Maximum DWI gradient std dev = 2.150839651 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625563 -1.054227 -0.250958 2 6 0 1.562435 -1.373869 0.529342 3 6 0 0.564555 -0.378994 0.900574 4 6 0 0.744468 0.969655 0.402719 5 6 0 1.879062 1.245512 -0.458632 6 6 0 2.791416 0.286241 -0.760008 7 1 0 3.376835 -1.797251 -0.518426 8 1 0 1.422233 -2.385177 0.908197 9 6 0 -0.575184 -0.755027 1.581183 10 6 0 -0.228345 1.934560 0.612326 11 1 0 1.979588 2.260156 -0.844557 12 1 0 3.654071 0.493781 -1.388241 13 16 0 -2.024239 -0.291094 -0.294952 14 8 0 -1.723148 1.143871 -0.323169 15 8 0 -1.722028 -1.313989 -1.239031 16 1 0 -0.881188 1.932876 1.481411 17 1 0 -0.222072 2.873485 0.068264 18 1 0 -1.172331 -0.062986 2.156423 19 1 0 -0.758280 -1.785175 1.846828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356938 0.000000 3 C 2.455549 1.457173 0.000000 4 C 2.839351 2.485399 1.448821 0.000000 5 C 2.426766 2.817358 2.492868 1.450975 0.000000 6 C 1.443432 2.434910 2.856393 2.451323 1.357725 7 H 1.089969 2.137550 3.454552 3.928566 3.391947 8 H 2.136135 1.089006 2.181844 3.459736 3.906255 9 C 3.700141 2.461452 1.379722 2.470787 3.766474 10 C 4.221718 3.762908 2.462582 1.386125 2.462297 11 H 3.428524 3.907397 3.465965 2.178672 1.090204 12 H 2.178893 3.397085 3.942781 3.449607 2.140077 13 S 4.712214 3.836155 2.852869 3.121214 4.198060 14 O 4.873206 4.226209 3.008364 2.578061 3.606189 15 O 4.466017 3.730740 3.268117 3.740853 4.486415 16 H 4.921503 4.220460 2.787882 2.175805 3.443141 17 H 4.861877 4.630018 3.448208 2.161163 2.709738 18 H 4.604568 3.441620 2.166516 2.795702 4.226309 19 H 4.047886 2.700122 2.150031 3.454387 4.632039 6 7 8 9 10 6 C 0.000000 7 H 2.177617 0.000000 8 H 3.434247 2.490257 0.000000 9 C 4.230769 4.594893 2.664578 0.000000 10 C 3.703946 5.310587 4.633798 2.879732 0.000000 11 H 2.136013 4.303627 4.996190 4.637068 2.665238 12 H 1.087163 2.466225 4.306174 5.316352 4.599051 13 S 4.872384 5.611599 4.208434 2.415548 3.000321 14 O 4.616021 5.890513 4.885066 2.924071 1.932557 15 O 4.812626 5.172157 3.955301 3.095367 4.026373 16 H 4.606884 6.003661 4.927464 2.707104 1.086975 17 H 4.057212 5.925547 5.573397 3.947114 1.085183 18 H 4.933439 5.554944 3.698973 1.080003 2.695466 19 H 4.866899 4.763795 2.448605 1.079489 3.954902 11 12 13 14 15 11 H 0.000000 12 H 2.493906 0.000000 13 S 4.779286 5.835625 0.000000 14 O 3.902332 5.520098 1.466485 0.000000 15 O 5.160628 5.673864 1.424405 2.622953 0.000000 16 H 3.701524 5.556480 3.067259 2.141947 4.318559 17 H 2.461041 4.775865 3.659821 2.323362 4.636143 18 H 4.933302 6.014050 2.605191 2.812167 3.660094 19 H 5.577112 5.926901 2.902093 3.770831 3.267009 16 17 18 19 16 H 0.000000 17 H 1.821034 0.000000 18 H 2.126940 3.726428 0.000000 19 H 3.737986 5.015368 1.798116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6640948 0.8081056 0.6975885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5622661279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000078 -0.000055 -0.000016 Rot= 1.000000 0.000013 -0.000010 -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) = -0.511772011282E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064186 -0.000296666 0.000075642 2 6 0.000260800 -0.000294236 -0.000277646 3 6 -0.000253475 -0.000498048 0.000996706 4 6 -0.000251378 0.000785423 0.000319926 5 6 0.000290282 -0.000056459 -0.000396274 6 6 -0.000029827 0.000289333 -0.000113347 7 1 0.000035048 0.000001914 -0.000007785 8 1 0.000010440 -0.000026881 0.000005321 9 6 -0.006817844 0.002724658 -0.009429439 10 6 -0.004448133 -0.002554581 -0.002771570 11 1 -0.000001710 0.000020027 -0.000009907 12 1 0.000028401 -0.000012798 -0.000005631 13 16 0.006863904 -0.001864843 0.008707928 14 8 0.004140155 0.002170145 0.002809702 15 8 -0.000155711 -0.000283020 -0.000222341 16 1 -0.000083017 -0.000067621 -0.000183107 17 1 0.000241709 0.000111408 0.000214355 18 1 -0.000002112 -0.000048668 -0.000018218 19 1 0.000236653 -0.000099087 0.000305686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009429439 RMS 0.002428699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0008291161 Magnitude of corrector gradient = 0.0000147920 Magnitude of analytic gradient = 0.0183362734 Magnitude of difference = 0.0183348048 Angle between gradients (degrees)= 84.2790 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000566082 at pt 5 Maximum DWI gradient std dev = 1.571244946 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624500 -1.055296 -0.250698 2 6 0 1.561757 -1.374036 0.529374 3 6 0 0.563366 -0.377925 0.900689 4 6 0 0.747111 0.974281 0.406308 5 6 0 1.881608 1.246338 -0.459846 6 6 0 2.791093 0.285927 -0.761475 7 1 0 3.375824 -1.798189 -0.518566 8 1 0 1.420241 -2.385273 0.908116 9 6 0 -0.582673 -0.750827 1.569440 10 6 0 -0.215941 1.941741 0.622166 11 1 0 1.981851 2.260502 -0.847286 12 1 0 3.653032 0.490636 -1.391866 13 16 0 -2.020530 -0.294416 -0.291699 14 8 0 -1.732960 1.139509 -0.327966 15 8 0 -1.724287 -1.316058 -1.239523 16 1 0 -0.887135 1.929636 1.476852 17 1 0 -0.207226 2.883942 0.084865 18 1 0 -1.182083 -0.057554 2.142469 19 1 0 -0.765422 -1.780394 1.840896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356293 0.000000 3 C 2.456175 1.458388 0.000000 4 C 2.841730 2.488652 1.451425 0.000000 5 C 2.427581 2.819081 2.495405 1.453039 0.000000 6 C 1.444827 2.435782 2.857666 2.452634 1.356662 7 H 1.090014 2.137504 3.455626 3.930918 3.391942 8 H 2.135868 1.089070 2.182599 3.462878 3.908040 9 C 3.700211 2.463475 1.378293 2.469251 3.765548 10 C 4.220453 3.763402 2.462873 1.382042 2.460497 11 H 3.429786 3.909161 3.468258 2.179552 1.090270 12 H 2.179460 3.397292 3.944140 3.451336 2.139553 13 S 4.707114 3.830473 2.846978 3.123562 4.198676 14 O 4.879610 4.231796 3.014185 2.591758 3.618551 15 O 4.467406 3.732350 3.270162 3.749963 4.491798 16 H 4.921973 4.220075 2.785813 2.174747 3.447264 17 H 4.863011 4.632199 3.449516 2.158910 2.709555 18 H 4.605736 3.444395 2.165929 2.792978 4.225918 19 H 4.048717 2.702033 2.148625 3.454567 4.632633 6 7 8 9 10 6 C 0.000000 7 H 2.178176 0.000000 8 H 3.435415 2.490862 0.000000 9 C 4.229695 4.596350 2.668413 0.000000 10 C 3.701139 5.309342 4.634858 2.877802 0.000000 11 H 2.135693 4.303974 4.998007 4.635241 2.662928 12 H 1.087307 2.465404 4.306521 5.315239 4.596844 13 S 4.869210 5.606553 4.201208 2.395743 3.015309 14 O 4.624239 5.896276 4.888217 2.914906 1.961549 15 O 4.814929 5.173332 3.955202 3.084321 4.044039 16 H 4.608822 6.004264 4.926041 2.699287 1.086800 17 H 4.056586 5.926612 5.575933 3.944170 1.084672 18 H 4.933254 5.557466 3.703241 1.080871 2.691084 19 H 4.867321 4.766267 2.452159 1.080321 3.954936 11 12 13 14 15 11 H 0.000000 12 H 2.494361 0.000000 13 S 4.780725 5.832322 0.000000 14 O 3.914861 5.528275 1.462926 0.000000 15 O 5.165374 5.674761 1.424740 2.619317 0.000000 16 H 3.707043 5.559979 3.059209 2.144082 4.314400 17 H 2.459602 4.776006 3.678564 2.354005 4.657841 18 H 4.931785 6.014181 2.585395 2.799906 3.649066 19 H 5.576978 5.927146 2.886415 3.763765 3.259449 16 17 18 19 16 H 0.000000 17 H 1.819507 0.000000 18 H 2.116357 3.719742 0.000000 19 H 3.729834 5.015104 1.797979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6633959 0.8081487 0.6968594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4851847851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000126 0.000163 -0.000183 Rot= 1.000000 -0.000034 0.000036 0.000052 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) = -0.524892602914E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069398 -0.000061971 0.000024061 2 6 -0.000123378 0.000042158 -0.000039800 3 6 -0.000120768 -0.000037432 -0.000001348 4 6 0.000228127 0.000333883 0.000094233 5 6 0.000182498 0.000072461 -0.000007352 6 6 0.000003625 -0.000049878 -0.000096669 7 1 0.000005765 -0.000005211 0.000011489 8 1 -0.000012510 0.000007061 0.000019161 9 6 -0.005315293 0.001827364 -0.006932508 10 6 -0.003619163 -0.001684182 -0.001924792 11 1 0.000018407 0.000014071 0.000007759 12 1 0.000001693 -0.000021997 -0.000020121 13 16 0.005130528 -0.002077117 0.006695850 14 8 0.003406520 0.001895056 0.002279403 15 8 -0.000059397 -0.000295230 -0.000095343 16 1 0.000131566 0.000027188 -0.000164099 17 1 0.000140404 0.000088463 0.000122748 18 1 0.000039701 -0.000026104 0.000006388 19 1 0.000031073 -0.000048582 0.000020938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932508 RMS 0.001852526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0004410310 Magnitude of corrector gradient = 0.0032641362 Magnitude of analytic gradient = 0.0139862676 Magnitude of difference = 0.0155479784 Angle between gradients (degrees)= 112.8591 Pt 39 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000704156 at pt -1 Maximum DWI gradient std dev = 1.804114116 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626025 -1.054234 -0.251054 2 6 0 1.563331 -1.374509 0.529009 3 6 0 0.565051 -0.380016 0.902257 4 6 0 0.743136 0.968761 0.402007 5 6 0 1.878282 1.245101 -0.458914 6 6 0 2.791530 0.286820 -0.759584 7 1 0 3.377697 -1.796692 -0.518896 8 1 0 1.423646 -2.385954 0.907728 9 6 0 -0.569720 -0.756774 1.588445 10 6 0 -0.229315 1.933319 0.610979 11 1 0 1.978393 2.259986 -0.844324 12 1 0 3.654847 0.495035 -1.386639 13 16 0 -2.026440 -0.289342 -0.297569 14 8 0 -1.722953 1.143965 -0.323344 15 8 0 -1.721555 -1.313309 -1.239049 16 1 0 -0.881829 1.932582 1.480217 17 1 0 -0.223581 2.871679 0.065790 18 1 0 -1.170253 -0.065084 2.160042 19 1 0 -0.751247 -1.786906 1.855156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356611 0.000000 3 C 2.456076 1.457701 0.000000 4 C 2.839766 2.485913 1.449539 0.000000 5 C 2.426782 2.817364 2.493665 1.451243 0.000000 6 C 1.443753 2.434945 2.857200 2.451582 1.357471 7 H 1.089951 2.137351 3.455087 3.928958 3.391806 8 H 2.135876 1.089018 2.181972 3.460197 3.906272 9 C 3.699328 2.460469 1.378588 2.471578 3.767213 10 C 4.221558 3.763247 2.463205 1.385533 2.461764 11 H 3.428623 3.907412 3.466654 2.178638 1.090208 12 H 2.179051 3.396961 3.943552 3.449889 2.139967 13 S 4.715152 3.840218 2.857207 3.121343 4.198500 14 O 4.873492 4.227160 3.009913 2.576514 3.605205 15 O 4.465950 3.730985 3.268760 3.738396 4.484740 16 H 4.921728 4.221427 2.788477 2.175316 3.442538 17 H 4.861424 4.630091 3.448933 2.160713 2.709040 18 H 4.604729 3.441997 2.166214 2.796530 4.227184 19 H 4.047085 2.699261 2.149418 3.455217 4.632754 6 7 8 9 10 6 C 0.000000 7 H 2.177739 0.000000 8 H 3.434349 2.490141 0.000000 9 C 4.230878 4.593954 2.662914 0.000000 10 C 3.703365 5.310381 4.634270 2.882346 0.000000 11 H 2.135827 4.303556 4.996217 4.638112 2.664319 12 H 1.087138 2.466131 4.306098 5.316495 4.598463 13 S 4.874244 5.614783 4.213267 2.428493 2.999224 14 O 4.615795 5.890869 4.886405 2.932182 1.930543 15 O 4.812300 5.172490 3.956198 3.103413 4.023677 16 H 4.606388 6.003957 4.928763 2.709568 1.086898 17 H 4.056308 5.924926 5.573591 3.950185 1.085257 18 H 4.933941 5.555090 3.699059 1.079722 2.697883 19 H 4.867081 4.762814 2.446761 1.079472 3.957331 11 12 13 14 15 11 H 0.000000 12 H 2.493924 0.000000 13 S 4.778777 5.837667 0.000000 14 O 3.900883 5.520185 1.465312 0.000000 15 O 5.158862 5.674292 1.424025 2.622348 0.000000 16 H 3.700210 5.555793 3.067182 2.140616 4.316868 17 H 2.459912 4.774955 3.657101 2.320461 4.632564 18 H 4.934180 6.014505 2.612126 2.816821 3.662761 19 H 5.578124 5.927070 2.915998 3.778900 3.277178 16 17 18 19 16 H 0.000000 17 H 1.820933 0.000000 18 H 2.129793 3.729163 0.000000 19 H 3.740618 5.018235 1.798108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6626003 0.8073694 0.6974833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5173500904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000233 -0.000236 0.000301 Rot= 1.000000 0.000053 -0.000056 -0.000079 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) = -0.486194716780E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025794 -0.000289654 0.000035825 2 6 0.000264237 -0.000330330 -0.000205363 3 6 -0.000132865 -0.000440912 0.001019863 4 6 -0.000142932 0.000743877 0.000446877 5 6 0.000252630 -0.000042454 -0.000439079 6 6 -0.000022572 0.000257838 -0.000134136 7 1 0.000029959 0.000001671 -0.000019004 8 1 0.000008528 -0.000032773 -0.000006594 9 6 -0.006745650 0.002729287 -0.009320431 10 6 -0.003885852 -0.002233136 -0.002368315 11 1 -0.000007560 0.000014404 -0.000031377 12 1 0.000023494 -0.000017717 -0.000013808 13 16 0.006937100 -0.002016367 0.008570434 14 8 0.003437132 0.001967104 0.002393028 15 8 -0.000294022 -0.000289441 -0.000240047 16 1 -0.000146369 -0.000090230 -0.000170808 17 1 0.000280775 0.000134478 0.000270633 18 1 -0.000045084 -0.000023225 -0.000085810 19 1 0.000214845 -0.000042420 0.000298112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009320431 RMS 0.002353998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0011033833 Magnitude of corrector gradient = 0.0007148724 Magnitude of analytic gradient = 0.0177722976 Magnitude of difference = 0.0183799925 Angle between gradients (degrees)= 147.6180 Pt 39 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000658964 at pt 1 Maximum DWI gradient std dev = 1.898817846 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624214 -1.055294 -0.250561 2 6 0 1.561246 -1.373724 0.529039 3 6 0 0.562703 -0.377787 0.900140 4 6 0 0.746909 0.974513 0.405835 5 6 0 1.882054 1.246478 -0.459475 6 6 0 2.791087 0.285852 -0.761453 7 1 0 3.375667 -1.798293 -0.517690 8 1 0 1.419793 -2.384716 0.908520 9 6 0 -0.580085 -0.751933 1.572709 10 6 0 -0.215091 1.942384 0.622327 11 1 0 1.983079 2.260898 -0.846025 12 1 0 3.653059 0.490355 -1.391842 13 16 0 -2.021993 -0.294009 -0.293085 14 8 0 -1.732637 1.138932 -0.327743 15 8 0 -1.723737 -1.316193 -1.239329 16 1 0 -0.885375 1.930774 1.477662 17 1 0 -0.208666 2.883326 0.082830 18 1 0 -1.180305 -0.059096 2.145164 19 1 0 -0.765216 -1.782105 1.839452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356126 0.000000 3 C 2.456207 1.458318 0.000000 4 C 2.841698 2.488482 1.451546 0.000000 5 C 2.427467 2.818783 2.495492 1.453025 0.000000 6 C 1.444828 2.435584 2.857797 2.452648 1.356589 7 H 1.089994 2.137294 3.455553 3.930868 3.391887 8 H 2.135759 1.089092 2.182301 3.462642 3.907770 9 C 3.699172 2.461944 1.377788 2.470450 3.766371 10 C 4.220149 3.763063 2.462791 1.381697 2.460203 11 H 3.429688 3.908864 3.468317 2.179462 1.090264 12 H 2.179467 3.397096 3.944256 3.451342 2.139507 13 S 4.708354 3.831615 2.848062 3.124813 4.200282 14 O 4.878804 4.230505 3.012759 2.591007 3.618689 15 O 4.466588 3.731159 3.268905 3.749399 4.491902 16 H 4.921440 4.219662 2.785663 2.174304 3.446655 17 H 4.863033 4.631864 3.449329 2.158940 2.710070 18 H 4.605027 3.443284 2.165578 2.794238 4.226904 19 H 4.047795 2.701181 2.148903 3.455535 4.633079 6 7 8 9 10 6 C 0.000000 7 H 2.178259 0.000000 8 H 3.435286 2.490665 0.000000 9 C 4.229670 4.594846 2.665828 0.000000 10 C 3.700818 5.309034 4.634496 2.880242 0.000000 11 H 2.135612 4.303967 4.997745 4.636511 2.662604 12 H 1.087294 2.465562 4.306412 5.315201 4.596504 13 S 4.870457 5.607856 4.202476 2.402078 3.017338 14 O 4.623844 5.895603 4.886947 2.918126 1.962425 15 O 4.814411 5.172727 3.954337 3.087699 4.044762 16 H 4.608230 6.003653 4.925564 2.701695 1.086745 17 H 4.056872 5.926688 5.575475 3.946239 1.084652 18 H 4.933495 5.556301 3.701122 1.080737 2.693807 19 H 4.867077 4.764797 2.450314 1.080130 3.956748 11 12 13 14 15 11 H 0.000000 12 H 2.494308 0.000000 13 S 4.782666 5.833414 0.000000 14 O 3.915861 5.527991 1.462275 0.000000 15 O 5.166309 5.674224 1.424498 2.618913 0.000000 16 H 3.706283 5.559339 3.062206 2.145775 4.315981 17 H 2.460475 4.776390 3.677625 2.352439 4.656126 18 H 4.933213 6.014460 2.590112 2.802786 3.651083 19 H 5.577704 5.926761 2.888188 3.763654 3.258025 16 17 18 19 16 H 0.000000 17 H 1.819573 0.000000 18 H 2.119464 3.722251 0.000000 19 H 3.732399 5.016146 1.798477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6626046 0.8079024 0.6967620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4684947809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000236 0.000247 -0.000316 Rot= 1.000000 -0.000065 0.000061 0.000089 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) = -0.513248432543E-02 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048263 -0.000185747 0.000001759 2 6 0.000024707 -0.000186559 -0.000179281 3 6 -0.000061615 -0.000230730 0.000554697 4 6 0.000125107 0.000566997 0.000259212 5 6 0.000241479 0.000053346 -0.000210752 6 6 0.000020309 0.000082964 -0.000119383 7 1 0.000022177 0.000001364 -0.000003736 8 1 0.000002323 -0.000019366 -0.000002220 9 6 -0.005495548 0.002060603 -0.007264918 10 6 -0.003393240 -0.001659923 -0.001813138 11 1 0.000010272 0.000016290 -0.000006217 12 1 0.000018285 -0.000017367 -0.000007292 13 16 0.005236137 -0.001928556 0.006684030 14 8 0.002939215 0.001762473 0.002068309 15 8 -0.000141611 -0.000348094 -0.000154124 16 1 0.000046088 -0.000011306 -0.000234963 17 1 0.000255736 0.000144534 0.000221288 18 1 0.000007460 -0.000047225 -0.000022461 19 1 0.000190981 -0.000053699 0.000229189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264918 RMS 0.001864130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007112349 Magnitude of corrector gradient = 0.0034331380 Magnitude of analytic gradient = 0.0140738730 Magnitude of difference = 0.0157456753 Angle between gradients (degrees)= 113.1983 Pt 39 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000642500 at pt 1 Maximum DWI gradient std dev = 1.891644952 at pt 581 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626128 -1.054120 -0.251084 2 6 0 1.563384 -1.374407 0.529329 3 6 0 0.565312 -0.379862 0.901925 4 6 0 0.743428 0.968512 0.402128 5 6 0 1.878066 1.245080 -0.458908 6 6 0 2.791503 0.286688 -0.759620 7 1 0 3.377608 -1.796733 -0.519102 8 1 0 1.423660 -2.385906 0.907842 9 6 0 -0.571927 -0.756085 1.585741 10 6 0 -0.230449 1.932793 0.610544 11 1 0 1.977930 2.259800 -0.844821 12 1 0 3.654628 0.495041 -1.386927 13 16 0 -2.025374 -0.289814 -0.296382 14 8 0 -1.722379 1.144597 -0.323033 15 8 0 -1.721798 -1.313273 -1.239118 16 1 0 -0.881742 1.932459 1.480756 17 1 0 -0.223839 2.871573 0.066035 18 1 0 -1.170734 -0.064123 2.158927 19 1 0 -0.753244 -1.785998 1.853390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356853 0.000000 3 C 2.455813 1.457428 0.000000 4 C 2.839416 2.485513 1.449012 0.000000 5 C 2.426748 2.817329 2.493115 1.450957 0.000000 6 C 1.443511 2.434933 2.856738 2.451358 1.357686 7 H 1.089968 2.137516 3.454830 3.928632 3.391884 8 H 2.136046 1.089003 2.181974 3.459854 3.906219 9 C 3.700041 2.461276 1.379297 2.470898 3.766658 10 C 4.221858 3.763244 2.463029 1.386258 2.462217 11 H 3.428520 3.907377 3.466183 2.178600 1.090210 12 H 2.178957 3.397083 3.943117 3.449634 2.140082 13 S 4.714094 3.838922 2.855818 3.120507 4.197517 14 O 4.873299 4.227072 3.009655 2.576250 3.604408 15 O 4.466299 3.731429 3.268974 3.738659 4.484742 16 H 4.921796 4.221282 2.788519 2.175732 3.442576 17 H 4.861475 4.630027 3.448666 2.161066 2.709068 18 H 4.604824 3.442069 2.166472 2.795836 4.226376 19 H 4.047791 2.699873 2.149673 3.454492 4.632272 6 7 8 9 10 6 C 0.000000 7 H 2.177616 0.000000 8 H 3.434266 2.490222 0.000000 9 C 4.230928 4.594794 2.664250 0.000000 10 C 3.703945 5.310701 4.634181 2.880570 0.000000 11 H 2.135962 4.303563 4.996161 4.637344 2.664950 12 H 1.087156 2.466189 4.306163 5.316562 4.599005 13 S 4.873320 5.613611 4.211840 2.423283 2.997374 14 O 4.615382 5.890647 4.886416 2.929087 1.928386 15 O 4.812451 5.172630 3.956500 3.100402 4.022725 16 H 4.606580 6.004030 4.928630 2.708372 1.086947 17 H 4.056554 5.925022 5.573507 3.948490 1.085284 18 H 4.933590 5.555285 3.699564 1.079780 2.696165 19 H 4.867143 4.763693 2.448033 1.079459 3.955678 11 12 13 14 15 11 H 0.000000 12 H 2.493906 0.000000 13 S 4.777840 5.836755 0.000000 14 O 3.899772 5.519601 1.466305 0.000000 15 O 5.158518 5.674311 1.424212 2.623039 0.000000 16 H 3.700430 5.555937 3.066694 2.140340 4.317197 17 H 2.460023 4.775093 3.656670 2.319362 4.632520 18 H 4.933276 6.014139 2.609576 2.815216 3.662071 19 H 5.577466 5.927236 2.911769 3.776827 3.274931 16 17 18 19 16 H 0.000000 17 H 1.821046 0.000000 18 H 2.128327 3.727616 0.000000 19 H 3.739290 5.016759 1.797916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6634814 0.8077016 0.6976243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5452978540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000216 -0.000247 0.000304 Rot= 1.000000 0.000070 -0.000062 -0.000091 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) = -0.499498640301E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045339 -0.000266797 0.000065293 2 6 0.000236374 -0.000260360 -0.000199408 3 6 -0.000209454 -0.000417169 0.000877779 4 6 -0.000185846 0.000712799 0.000355600 5 6 0.000257995 -0.000046688 -0.000381464 6 6 -0.000029663 0.000246815 -0.000128942 7 1 0.000026599 0.000002533 -0.000007995 8 1 0.000006192 -0.000020974 0.000004585 9 6 -0.006842976 0.002711185 -0.009461103 10 6 -0.004251510 -0.002437797 -0.002645184 11 1 -0.000002308 0.000013602 -0.000017551 12 1 0.000014070 -0.000019267 -0.000009665 13 16 0.007013597 -0.002006680 0.008803898 14 8 0.003955192 0.002120680 0.002686985 15 8 -0.000217396 -0.000271667 -0.000223063 16 1 -0.000115103 -0.000075002 -0.000142179 17 1 0.000233833 0.000109333 0.000220946 18 1 -0.000026688 -0.000022788 -0.000047291 19 1 0.000182430 -0.000071758 0.000248760 ------------------------------------------------------------------- Cartesian Forces: Max 0.009461103 RMS 0.002425789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009244930 Magnitude of corrector gradient = 0.0000214646 Magnitude of analytic gradient = 0.0183143057 Magnitude of difference = 0.0183126579 Angle between gradients (degrees)= 85.5638 Pt 39 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650174 at pt 1 Maximum DWI gradient std dev = 1.701627872 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624031 -1.055408 -0.250588 2 6 0 1.561007 -1.373746 0.528824 3 6 0 0.562486 -0.377679 0.900138 4 6 0 0.747025 0.974891 0.405990 5 6 0 1.882384 1.246591 -0.459427 6 6 0 2.791120 0.285844 -0.761483 7 1 0 3.375506 -1.798407 -0.517656 8 1 0 1.419386 -2.384744 0.908251 9 6 0 -0.580166 -0.751868 1.572495 10 6 0 -0.214216 1.942957 0.622831 11 1 0 1.983639 2.261070 -0.845769 12 1 0 3.653154 0.490118 -1.391872 13 16 0 -2.022094 -0.294091 -0.293176 14 8 0 -1.733060 1.138531 -0.327892 15 8 0 -1.723689 -1.316371 -1.239261 16 1 0 -0.885729 1.930782 1.477207 17 1 0 -0.207687 2.884021 0.083602 18 1 0 -1.180856 -0.059185 2.144686 19 1 0 -0.764968 -1.782090 1.839512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356040 0.000000 3 C 2.456310 1.458447 0.000000 4 C 2.841894 2.488725 1.451786 0.000000 5 C 2.427520 2.818881 2.495756 1.453205 0.000000 6 C 1.444953 2.435633 2.857982 2.452774 1.356494 7 H 1.089994 2.137256 3.455675 3.931058 3.391875 8 H 2.135700 1.089100 2.182351 3.462873 3.907877 9 C 3.699007 2.461829 1.377583 2.470601 3.766523 10 C 4.220035 3.763080 2.462826 1.381360 2.460068 11 H 3.429777 3.908966 3.468554 2.179534 1.090266 12 H 2.179512 3.397079 3.944441 3.451507 2.139471 13 S 4.708280 3.831442 2.847988 3.125247 4.200748 14 O 4.878892 4.230410 3.012719 2.591560 3.619449 15 O 4.466346 3.730770 3.268756 3.749821 4.492290 16 H 4.921486 4.219698 2.785557 2.174195 3.446900 17 H 4.863066 4.631962 3.449432 2.158746 2.710064 18 H 4.605103 3.443384 2.165543 2.794477 4.227279 19 H 4.047456 2.700890 2.148703 3.455728 4.633195 6 7 8 9 10 6 C 0.000000 7 H 2.178316 0.000000 8 H 3.435361 2.490664 0.000000 9 C 4.229642 4.594705 2.665654 0.000000 10 C 3.700593 5.308918 4.634557 2.880601 0.000000 11 H 2.135568 4.303987 4.997856 4.636690 2.662432 12 H 1.087300 2.465500 4.306404 5.315167 4.596338 13 S 4.870591 5.607802 4.202148 2.401967 3.018588 14 O 4.624206 5.895681 4.886658 2.917917 1.964144 15 O 4.814443 5.172511 3.953752 3.087439 4.045876 16 H 4.608338 6.003704 4.925550 2.701678 1.086756 17 H 4.056788 5.926711 5.575598 3.946547 1.084625 18 H 4.933706 5.556383 3.701116 1.080760 2.694254 19 H 4.866958 4.764455 2.449866 1.080188 3.957223 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 S 4.783315 5.833571 0.000000 14 O 3.916905 5.528453 1.461899 0.000000 15 O 5.166934 5.674252 1.424492 2.618630 0.000000 16 H 3.706559 5.559550 3.061967 2.145696 4.315713 17 H 2.460428 4.776389 3.678916 2.354321 4.657415 18 H 4.933602 6.014702 2.589601 2.802336 3.650518 19 H 5.577877 5.926599 2.888402 3.763624 3.258049 16 17 18 19 16 H 0.000000 17 H 1.819489 0.000000 18 H 2.119574 3.722578 0.000000 19 H 3.732461 5.016609 1.798471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624249 0.8078742 0.6966937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4611962070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000225 0.000271 -0.000325 Rot= 1.000000 -0.000080 0.000069 0.000101 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) = -0.512355698771E-02 A.U. after 15 cycles NFock= 14 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036923 -0.000164485 -0.000019556 2 6 0.000004719 -0.000173960 -0.000150851 3 6 -0.000008459 -0.000202235 0.000496231 4 6 0.000185532 0.000508552 0.000258562 5 6 0.000213234 0.000060629 -0.000184064 6 6 0.000029728 0.000054274 -0.000109981 7 1 0.000019110 0.000000447 -0.000007869 8 1 0.000000958 -0.000019641 -0.000004479 9 6 -0.005413365 0.002017766 -0.007091784 10 6 -0.003327421 -0.001580006 -0.001715660 11 1 0.000006489 0.000014012 -0.000010333 12 1 0.000016467 -0.000016430 -0.000008247 13 16 0.005163460 -0.001987965 0.006561344 14 8 0.002807636 0.001775815 0.001975005 15 8 -0.000158968 -0.000344538 -0.000150961 16 1 0.000064491 -0.000005754 -0.000241254 17 1 0.000256209 0.000147015 0.000224661 18 1 0.000006838 -0.000039848 -0.000032648 19 1 0.000170267 -0.000043648 0.000211885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091784 RMS 0.001826018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007061920 Magnitude of corrector gradient = 0.0043813079 Magnitude of analytic gradient = 0.0137861366 Magnitude of difference = 0.0163174277 Angle between gradients (degrees)= 118.1568 Pt 39 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000652835 at pt 1 Maximum DWI gradient std dev = 1.879408064 at pt 520 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626253 -1.054112 -0.251048 2 6 0 1.563642 -1.374498 0.529400 3 6 0 0.565424 -0.380045 0.902214 4 6 0 0.743252 0.968412 0.402092 5 6 0 1.877888 1.244988 -0.459058 6 6 0 2.791477 0.286778 -0.759622 7 1 0 3.377811 -1.796604 -0.519139 8 1 0 1.424056 -2.385991 0.907975 9 6 0 -0.571121 -0.756275 1.586738 10 6 0 -0.230312 1.932703 0.610626 11 1 0 1.977548 2.259691 -0.845053 12 1 0 3.654612 0.495206 -1.386833 13 16 0 -2.025585 -0.289614 -0.296705 14 8 0 -1.722695 1.144532 -0.323274 15 8 0 -1.721856 -1.313164 -1.239186 16 1 0 -0.881928 1.932241 1.480589 17 1 0 -0.223940 2.871397 0.065970 18 1 0 -1.170531 -0.064206 2.159184 19 1 0 -0.752533 -1.786175 1.854439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356793 0.000000 3 C 2.455890 1.457521 0.000000 4 C 2.839522 2.485654 1.449165 0.000000 5 C 2.426763 2.817358 2.493262 1.451025 0.000000 6 C 1.443584 2.434953 2.856863 2.451414 1.357625 7 H 1.089957 2.137479 3.454910 3.928725 3.391851 8 H 2.136004 1.089000 2.181995 3.459975 3.906245 9 C 3.699914 2.461174 1.379078 2.470932 3.766694 10 C 4.221790 3.763303 2.463132 1.386063 2.462049 11 H 3.428549 3.907399 3.466300 2.178591 1.090205 12 H 2.178971 3.397042 3.943207 3.449666 2.140019 13 S 4.714460 3.839528 2.856380 3.120481 4.197435 14 O 4.873664 4.227598 3.010256 2.576445 3.604543 15 O 4.466495 3.731777 3.269243 3.738467 4.484517 16 H 4.921809 4.221386 2.788550 2.175622 3.442547 17 H 4.861453 4.630102 3.448808 2.160970 2.708975 18 H 4.604857 3.442204 2.166395 2.795753 4.226351 19 H 4.047862 2.699976 2.149638 3.454624 4.632422 6 7 8 9 10 6 C 0.000000 7 H 2.177637 0.000000 8 H 3.434300 2.490219 0.000000 9 C 4.230890 4.594678 2.664099 0.000000 10 C 3.703762 5.310617 4.634271 2.880894 0.000000 11 H 2.135921 4.303543 4.996180 4.637388 2.664689 12 H 1.087123 2.466152 4.306138 5.316498 4.598790 13 S 4.873459 5.614016 4.212608 2.424994 2.997490 14 O 4.615614 5.890994 4.886983 2.930416 1.928883 15 O 4.812480 5.172889 3.957021 3.101639 4.022705 16 H 4.606516 6.004046 4.928750 2.708503 1.086940 17 H 4.056427 5.924964 5.573598 3.948832 1.085282 18 H 4.933572 5.555361 3.699742 1.079790 2.696236 19 H 4.867284 4.763793 2.448083 1.079475 3.955987 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 S 4.777522 5.836862 0.000000 14 O 3.899697 5.519802 1.466023 0.000000 15 O 5.158122 5.674364 1.424141 2.622816 0.000000 16 H 3.700329 5.555841 3.066491 2.140396 4.316863 17 H 2.459817 4.774944 3.656426 2.319449 4.632249 18 H 4.933187 6.014082 2.610232 2.815764 3.662345 19 H 5.577600 5.927349 2.913378 3.777921 3.276254 16 17 18 19 16 H 0.000000 17 H 1.821018 0.000000 18 H 2.128282 3.727646 0.000000 19 H 3.739402 5.017072 1.797990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632154 0.8075637 0.6975954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5354251930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000242 -0.000293 0.000350 Rot= 1.000000 0.000087 -0.000074 -0.000110 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) = -0.495352153962E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048096 -0.000271458 0.000069024 2 6 0.000237252 -0.000267517 -0.000202055 3 6 -0.000208059 -0.000418161 0.000902148 4 6 -0.000176803 0.000736100 0.000374574 5 6 0.000267964 -0.000045339 -0.000395751 6 6 -0.000043151 0.000245535 -0.000130803 7 1 0.000030067 -0.000000257 -0.000008409 8 1 0.000005758 -0.000023841 0.000004640 9 6 -0.006811425 0.002700735 -0.009405405 10 6 -0.004133459 -0.002366709 -0.002561013 11 1 0.000000304 0.000017950 -0.000020349 12 1 0.000027090 -0.000018174 -0.000020525 13 16 0.006962789 -0.002011409 0.008724860 14 8 0.003825198 0.002058927 0.002618720 15 8 -0.000231144 -0.000285322 -0.000227880 16 1 -0.000120729 -0.000077667 -0.000150186 17 1 0.000246628 0.000115171 0.000235101 18 1 -0.000023518 -0.000033810 -0.000060434 19 1 0.000193332 -0.000054754 0.000253744 ------------------------------------------------------------------- Cartesian Forces: Max 0.009405405 RMS 0.002400851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009849434 Magnitude of corrector gradient = 0.0000162515 Magnitude of analytic gradient = 0.0181260290 Magnitude of difference = 0.0181284239 Angle between gradients (degrees)= 98.4488 Pt 39 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000654447 at pt 1 Maximum DWI gradient std dev = 1.761083734 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623911 -1.055428 -0.250659 2 6 0 1.560775 -1.373712 0.528649 3 6 0 0.562376 -0.377600 0.899987 4 6 0 0.747044 0.974902 0.405915 5 6 0 1.882528 1.246652 -0.459238 6 6 0 2.791181 0.285815 -0.761398 7 1 0 3.375315 -1.798509 -0.517689 8 1 0 1.419036 -2.384727 0.907990 9 6 0 -0.580111 -0.751955 1.572636 10 6 0 -0.214373 1.942968 0.622610 11 1 0 1.984013 2.261194 -0.845349 12 1 0 3.653277 0.490088 -1.391699 13 16 0 -2.022268 -0.294049 -0.293286 14 8 0 -1.732712 1.138569 -0.327672 15 8 0 -1.723517 -1.316418 -1.239166 16 1 0 -0.885442 1.931089 1.477329 17 1 0 -0.207919 2.883908 0.083142 18 1 0 -1.180673 -0.059397 2.145061 19 1 0 -0.764958 -1.782251 1.839259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356054 0.000000 3 C 2.456290 1.458401 0.000000 4 C 2.841823 2.488616 1.451713 0.000000 5 C 2.427494 2.818821 2.495694 1.453156 0.000000 6 C 1.444910 2.435600 2.857952 2.452744 1.356524 7 H 1.089993 2.137248 3.455635 3.930988 3.391879 8 H 2.135703 1.089101 2.182313 3.462767 3.907819 9 C 3.698954 2.461684 1.377634 2.470752 3.766635 10 C 4.220051 3.763023 2.462785 1.381460 2.460131 11 H 3.429739 3.908905 3.468499 2.179519 1.090264 12 H 2.179492 3.397065 3.944411 3.451471 2.139492 13 S 4.708342 3.831377 2.848028 3.125413 4.201039 14 O 4.878495 4.229881 3.012199 2.591163 3.619247 15 O 4.466026 3.730285 3.268434 3.749681 4.492346 16 H 4.921461 4.219678 2.785596 2.174219 3.446796 17 H 4.863029 4.631855 3.449351 2.158805 2.710120 18 H 4.605041 3.443218 2.165567 2.794726 4.227450 19 H 4.047279 2.700674 2.148742 3.455795 4.633198 6 7 8 9 10 6 C 0.000000 7 H 2.178306 0.000000 8 H 3.435321 2.490630 0.000000 9 C 4.229692 4.594577 2.665387 0.000000 10 C 3.700674 5.308935 4.634480 2.880786 0.000000 11 H 2.135577 4.303984 4.997798 4.636859 2.662531 12 H 1.087298 2.465530 4.306387 5.315217 4.596414 13 S 4.870796 5.607821 4.201972 2.402324 3.018542 14 O 4.623950 5.895292 4.886102 2.917832 1.963529 15 O 4.814344 5.172139 3.953126 3.087430 4.045655 16 H 4.608294 6.003670 4.925549 2.702043 1.086747 17 H 4.056837 5.926685 5.575470 3.946723 1.084636 18 H 4.933791 5.556237 3.700809 1.080731 2.694635 19 H 4.866872 4.764172 2.449504 1.080169 3.957352 11 12 13 14 15 11 H 0.000000 12 H 2.494345 0.000000 13 S 4.783756 5.833797 0.000000 14 O 3.916927 5.528251 1.461992 0.000000 15 O 5.167222 5.674209 1.424493 2.618753 0.000000 16 H 3.706423 5.559476 3.062465 2.145689 4.316019 17 H 2.460576 4.776438 3.678719 2.353714 4.657068 18 H 4.933856 6.014788 2.590151 2.802548 3.650722 19 H 5.577940 5.926502 2.888481 3.763419 3.257689 16 17 18 19 16 H 0.000000 17 H 1.819521 0.000000 18 H 2.120156 3.723010 0.000000 19 H 3.732881 5.016700 1.798487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624503 0.8079077 0.6967003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4644422627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000252 0.000312 -0.000369 Rot= 1.000000 -0.000096 0.000079 0.000118 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) = -0.512130356577E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036310 -0.000175692 -0.000021990 2 6 0.000025022 -0.000192941 -0.000162105 3 6 -0.000009144 -0.000224314 0.000542966 4 6 0.000163020 0.000522859 0.000271584 5 6 0.000214337 0.000052640 -0.000199858 6 6 0.000030194 0.000071422 -0.000106669 7 1 0.000020275 0.000001064 -0.000010063 8 1 0.000003035 -0.000021586 -0.000005620 9 6 -0.005453271 0.002053083 -0.007167492 10 6 -0.003345251 -0.001614066 -0.001741993 11 1 0.000003919 0.000013350 -0.000011963 12 1 0.000017149 -0.000015175 -0.000006365 13 16 0.005228453 -0.001968384 0.006622549 14 8 0.002810449 0.001782920 0.001975441 15 8 -0.000167249 -0.000339223 -0.000157063 16 1 0.000053189 -0.000011313 -0.000241148 17 1 0.000259895 0.000147425 0.000228172 18 1 0.000004061 -0.000037801 -0.000033608 19 1 0.000178226 -0.000044268 0.000225226 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167492 RMS 0.001842894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007181457 Magnitude of corrector gradient = 0.0041195844 Magnitude of analytic gradient = 0.0139135471 Magnitude of difference = 0.0161989217 Angle between gradients (degrees)= 116.8899 Pt 39 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650210 at pt 1 Maximum DWI gradient std dev = 1.883726985 at pt 535 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626312 -1.054080 -0.251002 2 6 0 1.563727 -1.374473 0.529516 3 6 0 0.565472 -0.380043 0.902197 4 6 0 0.743272 0.968382 0.402106 5 6 0 1.877814 1.244966 -0.459128 6 6 0 2.791440 0.286764 -0.759674 7 1 0 3.377898 -1.796562 -0.519067 8 1 0 1.424203 -2.385950 0.908160 9 6 0 -0.571344 -0.756206 1.586434 10 6 0 -0.230400 1.932643 0.610641 11 1 0 1.977384 2.259632 -0.845247 12 1 0 3.654523 0.495198 -1.386975 13 16 0 -2.025434 -0.289682 -0.296550 14 8 0 -1.722703 1.144582 -0.323279 15 8 0 -1.721932 -1.313146 -1.239227 16 1 0 -0.881939 1.932159 1.480663 17 1 0 -0.223964 2.871394 0.066088 18 1 0 -1.170588 -0.064091 2.159036 19 1 0 -0.752769 -1.786093 1.854227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356815 0.000000 3 C 2.455861 1.457496 0.000000 4 C 2.839497 2.485628 1.449121 0.000000 5 C 2.426763 2.817362 2.493211 1.451002 0.000000 6 C 1.443564 2.434954 2.856813 2.451393 1.357642 7 H 1.089963 2.137499 3.454888 3.928705 3.391863 8 H 2.136024 1.089001 2.181999 3.459957 3.906250 9 C 3.699988 2.461272 1.379142 2.470841 3.766615 10 C 4.221819 3.763309 2.463115 1.386119 2.462087 11 H 3.428546 3.907405 3.466258 2.178590 1.090207 12 H 2.178971 3.397063 3.943170 3.449651 2.140035 13 S 4.714353 3.839431 2.856213 3.120350 4.197251 14 O 4.873732 4.227708 3.010318 2.576483 3.604476 15 O 4.466647 3.731992 3.269341 3.738526 4.484491 16 H 4.921800 4.221348 2.788531 2.175653 3.442566 17 H 4.861479 4.630118 3.448787 2.160998 2.708984 18 H 4.604868 3.442225 2.166420 2.795651 4.226247 19 H 4.047965 2.700082 2.149674 3.454551 4.632374 6 7 8 9 10 6 C 0.000000 7 H 2.177629 0.000000 8 H 3.434299 2.490236 0.000000 9 C 4.230878 4.594779 2.664270 0.000000 10 C 3.703809 5.310652 4.634273 2.880682 0.000000 11 H 2.135936 4.303550 4.996187 4.637281 2.664741 12 H 1.087135 2.466161 4.306156 5.316496 4.598842 13 S 4.873300 5.613929 4.212560 2.424387 2.997311 14 O 4.615601 5.891076 4.887138 2.930124 1.928786 15 O 4.812505 5.173063 3.957316 3.101354 4.022664 16 H 4.606534 6.004040 4.928704 2.708314 1.086942 17 H 4.056460 5.925001 5.573618 3.948622 1.085280 18 H 4.933521 5.555395 3.699819 1.079810 2.696003 19 H 4.867303 4.763932 2.448282 1.079487 3.955803 11 12 13 14 15 11 H 0.000000 12 H 2.493891 0.000000 13 S 4.777304 5.836692 0.000000 14 O 3.899542 5.519756 1.466109 0.000000 15 O 5.157994 5.674346 1.424159 2.622858 0.000000 16 H 3.700382 5.555870 3.066374 2.140414 4.316873 17 H 2.459821 4.774973 3.656393 2.319419 4.632292 18 H 4.933066 6.014041 2.609896 2.815601 3.662282 19 H 5.577526 5.927386 2.912861 3.777718 3.276036 16 17 18 19 16 H 0.000000 17 H 1.821021 0.000000 18 H 2.128033 3.727412 0.000000 19 H 3.739202 5.016897 1.797990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6633003 0.8075885 0.6976105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5375902835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000255 -0.000321 0.000377 Rot= 1.000000 0.000101 -0.000081 -0.000123 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) = -0.496774103038E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048307 -0.000269560 0.000071547 2 6 0.000232025 -0.000261350 -0.000201251 3 6 -0.000214795 -0.000413115 0.000887017 4 6 -0.000179102 0.000732861 0.000364680 5 6 0.000269362 -0.000043758 -0.000390080 6 6 -0.000039900 0.000243832 -0.000133642 7 1 0.000028139 0.000001192 -0.000006682 8 1 0.000005164 -0.000021280 0.000004602 9 6 -0.006821210 0.002691538 -0.009408068 10 6 -0.004166424 -0.002383228 -0.002587443 11 1 0.000001305 0.000017292 -0.000018298 12 1 0.000022496 -0.000019325 -0.000017219 13 16 0.006957115 -0.002011054 0.008737294 14 8 0.003878013 0.002072113 0.002651117 15 8 -0.000220906 -0.000285544 -0.000224735 16 1 -0.000117821 -0.000075497 -0.000146930 17 1 0.000242284 0.000114192 0.000229288 18 1 -0.000019688 -0.000037407 -0.000059185 19 1 0.000192249 -0.000051903 0.000247989 ------------------------------------------------------------------- Cartesian Forces: Max 0.009408068 RMS 0.002405680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009645932 Magnitude of corrector gradient = 0.0000186125 Magnitude of analytic gradient = 0.0181624844 Magnitude of difference = 0.0181649881 Angle between gradients (degrees)= 97.7016 Pt 39 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000653149 at pt 1 Maximum DWI gradient std dev = 1.742618767 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623816 -1.055471 -0.250735 2 6 0 1.560631 -1.373733 0.528507 3 6 0 0.562317 -0.377565 0.899949 4 6 0 0.747077 0.974953 0.405935 5 6 0 1.882644 1.246694 -0.459127 6 6 0 2.791232 0.285813 -0.761331 7 1 0 3.375154 -1.798598 -0.517825 8 1 0 1.418775 -2.384782 0.907719 9 6 0 -0.580168 -0.751926 1.572593 10 6 0 -0.214319 1.943038 0.622588 11 1 0 1.984249 2.261273 -0.845111 12 1 0 3.653390 0.490072 -1.391551 13 16 0 -2.022313 -0.294040 -0.293318 14 8 0 -1.732668 1.138551 -0.327643 15 8 0 -1.723445 -1.316460 -1.239112 16 1 0 -0.885448 1.931180 1.477260 17 1 0 -0.207813 2.883975 0.083114 18 1 0 -1.180726 -0.059396 2.145050 19 1 0 -0.764958 -1.782229 1.839243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356050 0.000000 3 C 2.456299 1.458407 0.000000 4 C 2.841828 2.488619 1.451721 0.000000 5 C 2.427494 2.818822 2.495710 1.453165 0.000000 6 C 1.444915 2.435602 2.857968 2.452752 1.356522 7 H 1.089992 2.137245 3.455643 3.930993 3.391878 8 H 2.135698 1.089102 2.182315 3.462772 3.907821 9 C 3.698943 2.461662 1.377631 2.470786 3.766671 10 C 4.220043 3.763014 2.462782 1.381452 2.460133 11 H 3.429740 3.908906 3.468514 2.179524 1.090264 12 H 2.179492 3.397063 3.944426 3.451481 2.139493 13 S 4.708302 3.831269 2.848013 3.125512 4.201196 14 O 4.878381 4.229702 3.012067 2.591146 3.619319 15 O 4.465835 3.730001 3.268304 3.749698 4.492440 16 H 4.921483 4.219703 2.785610 2.174223 3.446803 17 H 4.863005 4.631830 3.449343 2.158794 2.710115 18 H 4.605051 3.443215 2.165573 2.794785 4.227511 19 H 4.047219 2.700604 2.148724 3.455819 4.633216 6 7 8 9 10 6 C 0.000000 7 H 2.178308 0.000000 8 H 3.435323 2.490624 0.000000 9 C 4.229709 4.594556 2.665342 0.000000 10 C 3.700671 5.308926 4.634471 2.880831 0.000000 11 H 2.135575 4.303984 4.997799 4.636905 2.662539 12 H 1.087298 2.465527 4.306383 5.315235 4.596416 13 S 4.870881 5.607740 4.201759 2.402304 3.018650 14 O 4.623951 5.895156 4.885856 2.917714 1.963549 15 O 4.814339 5.171888 3.952688 3.087307 4.045704 16 H 4.608308 6.003694 4.925582 2.702100 1.086747 17 H 4.056822 5.926657 5.575443 3.946767 1.084637 18 H 4.933829 5.556237 3.700786 1.080729 2.694731 19 H 4.866855 4.764092 2.449388 1.080174 3.957408 11 12 13 14 15 11 H 0.000000 12 H 2.494349 0.000000 13 S 4.783998 5.833914 0.000000 14 O 3.917110 5.528295 1.461982 0.000000 15 O 5.167437 5.674253 1.424496 2.618767 0.000000 16 H 3.706417 5.559490 3.062518 2.145627 4.316026 17 H 2.460589 4.776431 3.678844 2.353807 4.657153 18 H 4.933927 6.014827 2.590168 2.802486 3.650659 19 H 5.577975 5.926482 2.888506 3.763352 3.257593 16 17 18 19 16 H 0.000000 17 H 1.819519 0.000000 18 H 2.120266 3.723113 0.000000 19 H 3.732956 5.016759 1.798482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624530 0.8079245 0.6966937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4649860156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000263 0.000339 -0.000393 Rot= 1.000000 -0.000109 0.000085 0.000130 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) = -0.512165513561E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035271 -0.000173614 -0.000024427 2 6 0.000024814 -0.000191920 -0.000158488 3 6 -0.000004295 -0.000222854 0.000535911 4 6 0.000166485 0.000514641 0.000271328 5 6 0.000210272 0.000051955 -0.000196756 6 6 0.000030439 0.000069410 -0.000104458 7 1 0.000020286 0.000001015 -0.000010450 8 1 0.000003537 -0.000021519 -0.000005133 9 6 -0.005450927 0.002052489 -0.007160045 10 6 -0.003346205 -0.001613135 -0.001737700 11 1 0.000002946 0.000012883 -0.000012755 12 1 0.000016944 -0.000014849 -0.000006776 13 16 0.005237439 -0.001973884 0.006626092 14 8 0.002803029 0.001789031 0.001966026 15 8 -0.000171121 -0.000335512 -0.000157887 16 1 0.000054062 -0.000011663 -0.000240724 17 1 0.000258768 0.000146895 0.000228078 18 1 0.000004115 -0.000036122 -0.000034180 19 1 0.000174685 -0.000043247 0.000222346 ------------------------------------------------------------------- Cartesian Forces: Max 0.007160045 RMS 0.001842576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007148494 Magnitude of corrector gradient = 0.0041816501 Magnitude of analytic gradient = 0.0139111422 Magnitude of difference = 0.0162646655 Angle between gradients (degrees)= 117.3957 Pt 39 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000651083 at pt 1 Maximum DWI gradient std dev = 1.881757792 at pt 531 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626377 -1.054057 -0.250953 2 6 0 1.563834 -1.374473 0.529597 3 6 0 0.565514 -0.380082 0.902260 4 6 0 0.743231 0.968349 0.402092 5 6 0 1.877734 1.244934 -0.459210 6 6 0 2.791409 0.286777 -0.759713 7 1 0 3.378018 -1.796500 -0.518991 8 1 0 1.424389 -2.385938 0.908320 9 6 0 -0.571211 -0.756251 1.586584 10 6 0 -0.230402 1.932602 0.610662 11 1 0 1.977219 2.259581 -0.845404 12 1 0 3.654472 0.495225 -1.387052 13 16 0 -2.025445 -0.289661 -0.296580 14 8 0 -1.722763 1.144573 -0.323316 15 8 0 -1.721973 -1.313114 -1.239261 16 1 0 -0.881980 1.932085 1.480666 17 1 0 -0.224008 2.871362 0.066103 18 1 0 -1.170548 -0.064129 2.159061 19 1 0 -0.752627 -1.786119 1.854405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356806 0.000000 3 C 2.455871 1.457510 0.000000 4 C 2.839513 2.485652 1.449144 0.000000 5 C 2.426767 2.817368 2.493231 1.451012 0.000000 6 C 1.443575 2.434956 2.856828 2.451400 1.357633 7 H 1.089967 2.137500 3.454906 3.928726 3.391865 8 H 2.136024 1.089007 2.182008 3.459983 3.906262 9 C 3.699974 2.461268 1.379111 2.470835 3.766609 10 C 4.221813 3.763323 2.463132 1.386091 2.462062 11 H 3.428553 3.907411 3.466275 2.178589 1.090207 12 H 2.178984 3.397069 3.943193 3.449667 2.140036 13 S 4.714429 3.839572 2.856303 3.120305 4.197170 14 O 4.873831 4.227857 3.010452 2.576509 3.604457 15 O 4.466768 3.732178 3.269443 3.738495 4.484414 16 H 4.921800 4.221358 2.788531 2.175642 3.442574 17 H 4.861495 4.630154 3.448825 2.160995 2.708974 18 H 4.604864 3.442238 2.166399 2.795622 4.226229 19 H 4.047977 2.700104 2.149655 3.454548 4.632374 6 7 8 9 10 6 C 0.000000 7 H 2.177637 0.000000 8 H 3.434310 2.490245 0.000000 9 C 4.230866 4.594777 2.664271 0.000000 10 C 3.703783 5.310651 4.634298 2.880713 0.000000 11 H 2.135931 4.303553 4.996199 4.637273 2.664702 12 H 1.087144 2.466162 4.306169 5.316493 4.598822 13 S 4.873280 5.614040 4.212780 2.424625 2.997285 14 O 4.615625 5.891193 4.887330 2.930345 1.928845 15 O 4.812508 5.173235 3.957607 3.101572 4.022645 16 H 4.606530 6.004045 4.928715 2.708310 1.086950 17 H 4.056450 5.925020 5.573665 3.948670 1.085291 18 H 4.933506 5.555405 3.699844 1.079800 2.695987 19 H 4.867309 4.763963 2.448317 1.079476 3.955819 11 12 13 14 15 11 H 0.000000 12 H 2.493895 0.000000 13 S 4.777150 5.836663 0.000000 14 O 3.899446 5.519768 1.466069 0.000000 15 O 5.157838 5.674336 1.424149 2.622819 0.000000 16 H 3.700388 5.555877 3.066312 2.140430 4.316816 17 H 2.459780 4.774965 3.656335 2.319421 4.632247 18 H 4.933039 6.014034 2.609959 2.815688 3.662325 19 H 5.577518 5.927401 2.913106 3.777908 3.276299 16 17 18 19 16 H 0.000000 17 H 1.821032 0.000000 18 H 2.127995 3.727402 0.000000 19 H 3.739178 5.016931 1.797978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632611 0.8075610 0.6976089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5358808650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000271 -0.000351 0.000406 Rot= 1.000000 0.000114 -0.000088 -0.000135 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) = -0.496214800734E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046257 -0.000270973 0.000071024 2 6 0.000230232 -0.000263952 -0.000199686 3 6 -0.000213260 -0.000411260 0.000887517 4 6 -0.000176512 0.000734868 0.000366888 5 6 0.000270789 -0.000042636 -0.000391650 6 6 -0.000036496 0.000243522 -0.000137572 7 1 0.000026217 0.000002768 -0.000006091 8 1 0.000005093 -0.000018608 0.000003091 9 6 -0.006811814 0.002691491 -0.009402739 10 6 -0.004152938 -0.002366734 -0.002575494 11 1 0.000001926 0.000017520 -0.000018289 12 1 0.000018991 -0.000020477 -0.000014742 13 16 0.006945749 -0.002013504 0.008723654 14 8 0.003862366 0.002063853 0.002644281 15 8 -0.000221465 -0.000288337 -0.000224557 16 1 -0.000115499 -0.000075357 -0.000151500 17 1 0.000243796 0.000109610 0.000233847 18 1 -0.000022868 -0.000034934 -0.000057930 19 1 0.000191949 -0.000056860 0.000249948 ------------------------------------------------------------------- Cartesian Forces: Max 0.009402739 RMS 0.002401855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009716819 Magnitude of corrector gradient = 0.0000173438 Magnitude of analytic gradient = 0.0181336083 Magnitude of difference = 0.0181356598 Angle between gradients (degrees)= 96.7656 Pt 39 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000653960 at pt 1 Maximum DWI gradient std dev = 1.750142073 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623738 -1.055504 -0.250807 2 6 0 1.560510 -1.373754 0.528383 3 6 0 0.562273 -0.377548 0.899909 4 6 0 0.747091 0.974968 0.405933 5 6 0 1.882730 1.246725 -0.459018 6 6 0 2.791278 0.285813 -0.761260 7 1 0 3.375013 -1.798673 -0.517955 8 1 0 1.418562 -2.384830 0.907487 9 6 0 -0.580157 -0.751921 1.572646 10 6 0 -0.214327 1.943061 0.622532 11 1 0 1.984438 2.261337 -0.844883 12 1 0 3.653494 0.490080 -1.391397 13 16 0 -2.022368 -0.294012 -0.293366 14 8 0 -1.732600 1.138563 -0.327617 15 8 0 -1.723378 -1.316479 -1.239068 16 1 0 -0.885409 1.931268 1.477240 17 1 0 -0.207821 2.883965 0.082998 18 1 0 -1.180690 -0.059402 2.145132 19 1 0 -0.764972 -1.782235 1.839226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356051 0.000000 3 C 2.456300 1.458402 0.000000 4 C 2.841818 2.488602 1.451712 0.000000 5 C 2.427489 2.818811 2.495707 1.453159 0.000000 6 C 1.444909 2.435596 2.857970 2.452749 1.356526 7 H 1.089992 2.137241 3.455639 3.930983 3.391877 8 H 2.135697 1.089103 2.182309 3.462755 3.907810 9 C 3.698930 2.461628 1.377634 2.470820 3.766703 10 C 4.220039 3.763000 2.462777 1.381464 2.460139 11 H 3.429733 3.908895 3.468511 2.179522 1.090264 12 H 2.179489 3.397060 3.944428 3.451477 2.139496 13 S 4.708289 3.831205 2.848026 3.125577 4.201322 14 O 4.878269 4.229544 3.011952 2.591085 3.619334 15 O 4.465667 3.729756 3.268182 3.749663 4.492495 16 H 4.921491 4.219718 2.785629 2.174227 3.446780 17 H 4.862979 4.631796 3.449327 2.158799 2.710118 18 H 4.605042 3.443192 2.165575 2.794829 4.227541 19 H 4.047188 2.700561 2.148730 3.455840 4.633233 6 7 8 9 10 6 C 0.000000 7 H 2.178308 0.000000 8 H 3.435316 2.490615 0.000000 9 C 4.229726 4.594526 2.665277 0.000000 10 C 3.700678 5.308921 4.634454 2.880881 0.000000 11 H 2.135575 4.303982 4.997788 4.636951 2.662550 12 H 1.087296 2.465531 4.306379 5.315253 4.596423 13 S 4.870966 5.607688 4.201615 2.402427 3.018671 14 O 4.623927 5.895023 4.885653 2.917714 1.963454 15 O 4.814329 5.171663 3.952323 3.087298 4.045663 16 H 4.608301 6.003704 4.925608 2.702182 1.086746 17 H 4.056817 5.926630 5.575402 3.946815 1.084638 18 H 4.933844 5.556215 3.700742 1.080724 2.694814 19 H 4.866853 4.764037 2.449301 1.080171 3.957446 11 12 13 14 15 11 H 0.000000 12 H 2.494349 0.000000 13 S 4.784190 5.834028 0.000000 14 O 3.917213 5.528305 1.461988 0.000000 15 O 5.167596 5.674294 1.424495 2.618790 0.000000 16 H 3.706376 5.559473 3.062612 2.145606 4.316061 17 H 2.460615 4.776429 3.678827 2.353717 4.657092 18 H 4.933969 6.014840 2.590316 2.802537 3.650693 19 H 5.578008 5.926481 2.888564 3.763320 3.257509 16 17 18 19 16 H 0.000000 17 H 1.819524 0.000000 18 H 2.120386 3.723208 0.000000 19 H 3.733048 5.016790 1.798487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624530 0.8079363 0.6966917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4656238299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000279 0.000366 -0.000420 Rot= 1.000000 -0.000121 0.000092 0.000142 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) = -0.512018991554E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035119 -0.000175715 -0.000024747 2 6 0.000028669 -0.000195597 -0.000160145 3 6 -0.000004081 -0.000227258 0.000544319 4 6 0.000162902 0.000517190 0.000274141 5 6 0.000210580 0.000050497 -0.000199907 6 6 0.000029956 0.000072268 -0.000103994 7 1 0.000020862 0.000001151 -0.000010604 8 1 0.000004287 -0.000021892 -0.000004823 9 6 -0.005457658 0.002058854 -0.007172429 10 6 -0.003346403 -0.001617502 -0.001738562 11 1 0.000002280 0.000012648 -0.000013384 12 1 0.000017157 -0.000014621 -0.000006982 13 16 0.005251118 -0.001971418 0.006637228 14 8 0.002798264 0.001789744 0.001961475 15 8 -0.000174461 -0.000333943 -0.000159885 16 1 0.000051953 -0.000012989 -0.000240980 17 1 0.000259762 0.000147508 0.000229278 18 1 0.000003818 -0.000035972 -0.000034589 19 1 0.000176115 -0.000042952 0.000224590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007172429 RMS 0.001845225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007187033 Magnitude of corrector gradient = 0.0041545074 Magnitude of analytic gradient = 0.0139311427 Magnitude of difference = 0.0162604146 Angle between gradients (degrees)= 117.2854 Pt 39 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650781 at pt 1 Maximum DWI gradient std dev = 1.882548460 at pt 532 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626422 -1.054036 -0.250911 2 6 0 1.563898 -1.374456 0.529671 3 6 0 0.565537 -0.380086 0.902270 4 6 0 0.743228 0.968340 0.402089 5 6 0 1.877686 1.244919 -0.459269 6 6 0 2.791383 0.286774 -0.759756 7 1 0 3.378086 -1.796447 -0.518903 8 1 0 1.424507 -2.385887 0.908455 9 6 0 -0.571236 -0.756255 1.586534 10 6 0 -0.230416 1.932587 0.610682 11 1 0 1.977117 2.259542 -0.845529 12 1 0 3.654389 0.495211 -1.387133 13 16 0 -2.025412 -0.289683 -0.296545 14 8 0 -1.722779 1.144572 -0.323314 15 8 0 -1.722007 -1.313105 -1.239285 16 1 0 -0.881972 1.932050 1.480685 17 1 0 -0.224024 2.871343 0.066156 18 1 0 -1.170554 -0.064141 2.159016 19 1 0 -0.752641 -1.786100 1.854364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356811 0.000000 3 C 2.455867 1.457507 0.000000 4 C 2.839513 2.485652 1.449140 0.000000 5 C 2.426769 2.817372 2.493224 1.451010 0.000000 6 C 1.443574 2.434959 2.856821 2.451399 1.357636 7 H 1.089950 2.137489 3.454887 3.928708 3.391852 8 H 2.136014 1.088991 2.181997 3.459969 3.906250 9 C 3.699986 2.461286 1.379120 2.470820 3.766593 10 C 4.221822 3.763330 2.463132 1.386097 2.462067 11 H 3.428551 3.907411 3.466265 2.178585 1.090203 12 H 2.178964 3.397050 3.943162 3.449642 2.140016 13 S 4.714433 3.839597 2.856282 3.120268 4.197100 14 O 4.873876 4.227922 3.010486 2.576520 3.604428 15 O 4.466860 3.732309 3.269501 3.738513 4.484384 16 H 4.921784 4.221337 2.788514 2.175633 3.442569 17 H 4.861499 4.630153 3.448809 2.160983 2.708969 18 H 4.604852 3.442225 2.166389 2.795598 4.226206 19 H 4.047983 2.700114 2.149640 3.454513 4.632342 6 7 8 9 10 6 C 0.000000 7 H 2.177622 0.000000 8 H 3.434297 2.490232 0.000000 9 C 4.230863 4.594781 2.664299 0.000000 10 C 3.703791 5.310644 4.634292 2.880680 0.000000 11 H 2.135930 4.303538 4.996183 4.637247 2.664704 12 H 1.087119 2.466143 4.306138 5.316463 4.598807 13 S 4.873231 5.614051 4.212843 2.424521 2.997258 14 O 4.615621 5.891236 4.887413 2.930309 1.928851 15 O 4.812510 5.173346 3.957802 3.101549 4.022653 16 H 4.606522 6.004009 4.928679 2.708273 1.086936 17 H 4.056453 5.925010 5.573652 3.948617 1.085271 18 H 4.933489 5.555381 3.699832 1.079786 2.695945 19 H 4.867293 4.763970 2.448360 1.079454 3.955767 11 12 13 14 15 11 H 0.000000 12 H 2.493881 0.000000 13 S 4.777045 5.836573 0.000000 14 O 3.899371 5.519721 1.466079 0.000000 15 O 5.157748 5.674284 1.424151 2.622819 0.000000 16 H 3.700393 5.555849 3.066284 2.140441 4.316818 17 H 2.459775 4.774949 3.656314 2.319417 4.632250 18 H 4.933013 6.013994 2.609872 2.815652 3.662302 19 H 5.577474 5.927361 2.913009 3.777868 3.276287 16 17 18 19 16 H 0.000000 17 H 1.821005 0.000000 18 H 2.127954 3.727337 0.000000 19 H 3.739117 5.016861 1.797945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632722 0.8075589 0.6976121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5362303874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000283 -0.000374 0.000427 Rot= 1.000000 0.000125 -0.000094 -0.000146 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) = -0.496441043083E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052873 -0.000265066 0.000073955 2 6 0.000230276 -0.000255136 -0.000202634 3 6 -0.000213632 -0.000409109 0.000884568 4 6 -0.000176175 0.000733499 0.000365318 5 6 0.000270400 -0.000044569 -0.000389558 6 6 -0.000046335 0.000241562 -0.000130636 7 1 0.000032117 -0.000003317 -0.000008258 8 1 0.000003667 -0.000026136 0.000005767 9 6 -0.006805100 0.002695431 -0.009408744 10 6 -0.004153045 -0.002376845 -0.002580283 11 1 0.000002491 0.000019543 -0.000018557 12 1 0.000029355 -0.000018076 -0.000021994 13 16 0.006941723 -0.002013239 0.008722597 14 8 0.003870209 0.002064936 0.002649947 15 8 -0.000219119 -0.000288875 -0.000223571 16 1 -0.000119366 -0.000074910 -0.000145049 17 1 0.000243243 0.000118373 0.000227738 18 1 -0.000027434 -0.000029558 -0.000052914 19 1 0.000189598 -0.000068509 0.000252309 ------------------------------------------------------------------- Cartesian Forces: Max 0.009408744 RMS 0.002402279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009685846 Magnitude of corrector gradient = 0.0000222568 Magnitude of analytic gradient = 0.0181368068 Magnitude of difference = 0.0181370794 Angle between gradients (degrees)= 90.6668 Pt 39 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000653757 at pt 1 Maximum DWI gradient std dev = 1.747505172 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623675 -1.055535 -0.250870 2 6 0 1.560418 -1.373779 0.528282 3 6 0 0.562244 -0.377540 0.899886 4 6 0 0.747103 0.974979 0.405942 5 6 0 1.882798 1.246747 -0.458931 6 6 0 2.791316 0.285814 -0.761200 7 1 0 3.374897 -1.798737 -0.518081 8 1 0 1.418392 -2.384883 0.907287 9 6 0 -0.580177 -0.751900 1.572651 10 6 0 -0.214329 1.943075 0.622499 11 1 0 1.984580 2.261387 -0.844707 12 1 0 3.653582 0.490091 -1.391267 13 16 0 -2.022389 -0.293992 -0.293386 14 8 0 -1.732567 1.138577 -0.327618 15 8 0 -1.723336 -1.316491 -1.239037 16 1 0 -0.885413 1.931312 1.477207 17 1 0 -0.207797 2.883973 0.082950 18 1 0 -1.180683 -0.059376 2.145158 19 1 0 -0.764995 -1.782214 1.839232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356051 0.000000 3 C 2.456302 1.458401 0.000000 4 C 2.841815 2.488597 1.451710 0.000000 5 C 2.427487 2.818808 2.495707 1.453157 0.000000 6 C 1.444908 2.435596 2.857973 2.452749 1.356527 7 H 1.089992 2.137241 3.455640 3.930982 3.391877 8 H 2.135697 1.089104 2.182309 3.462752 3.907808 9 C 3.698931 2.461622 1.377636 2.470828 3.766717 10 C 4.220036 3.762994 2.462775 1.381469 2.460143 11 H 3.429731 3.908893 3.468512 2.179522 1.090264 12 H 2.179489 3.397060 3.944431 3.451477 2.139499 13 S 4.708255 3.831133 2.848017 3.125609 4.201400 14 O 4.878203 4.229450 3.011899 2.591069 3.619365 15 O 4.465544 3.729576 3.268103 3.749648 4.492545 16 H 4.921505 4.219736 2.785643 2.174233 3.446774 17 H 4.862962 4.631777 3.449320 2.158799 2.710116 18 H 4.605043 3.443192 2.165577 2.794838 4.227547 19 H 4.047181 2.700547 2.148730 3.455846 4.633246 6 7 8 9 10 6 C 0.000000 7 H 2.178308 0.000000 8 H 3.435316 2.490613 0.000000 9 C 4.229737 4.594522 2.665262 0.000000 10 C 3.700681 5.308919 4.634447 2.880889 0.000000 11 H 2.135576 4.303982 4.997787 4.636969 2.662558 12 H 1.087297 2.465533 4.306379 5.315266 4.596427 13 S 4.871014 5.607623 4.201477 2.402446 3.018674 14 O 4.623929 5.894936 4.885520 2.917692 1.963412 15 O 4.814333 5.171491 3.952041 3.087258 4.045638 16 H 4.608304 6.003722 4.925633 2.702203 1.086747 17 H 4.056809 5.926609 5.575380 3.946827 1.084640 18 H 4.933847 5.556215 3.700742 1.080722 2.694836 19 H 4.866861 4.764022 2.449267 1.080172 3.957455 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 S 4.784319 5.834104 0.000000 14 O 3.917303 5.528334 1.461993 0.000000 15 O 5.167721 5.674342 1.424496 2.618803 0.000000 16 H 3.706358 5.559472 3.062628 2.145575 4.316053 17 H 2.460625 4.776424 3.678836 2.353699 4.657081 18 H 4.933976 6.014842 2.590369 2.802551 3.650696 19 H 5.578028 5.926493 2.888582 3.763304 3.257462 16 17 18 19 16 H 0.000000 17 H 1.819527 0.000000 18 H 2.120420 3.723239 0.000000 19 H 3.733073 5.016801 1.798487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624587 0.8079477 0.6966904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4661282996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000290 0.000387 -0.000439 Rot= 1.000000 -0.000131 0.000097 0.000151 Ang= -0.03 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) = -0.512018098749E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034704 -0.000175739 -0.000024998 2 6 0.000029053 -0.000195937 -0.000159341 3 6 -0.000003587 -0.000227480 0.000543545 4 6 0.000162778 0.000515863 0.000274352 5 6 0.000210013 0.000050135 -0.000199790 6 6 0.000030021 0.000072257 -0.000103952 7 1 0.000020829 0.000001506 -0.000010346 8 1 0.000004715 -0.000021447 -0.000004519 9 6 -0.005459668 0.002059368 -0.007174656 10 6 -0.003347815 -0.001618216 -0.001738354 11 1 0.000001894 0.000012359 -0.000013746 12 1 0.000016549 -0.000014682 -0.000006988 13 16 0.005256970 -0.001972333 0.006642196 14 8 0.002798061 0.001791400 0.001959561 15 8 -0.000176061 -0.000332543 -0.000160537 16 1 0.000051965 -0.000013350 -0.000241093 17 1 0.000259477 0.000147018 0.000229629 18 1 0.000003921 -0.000035888 -0.000034859 19 1 0.000175589 -0.000042291 0.000223898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174656 RMS 0.001846138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007182631 Magnitude of corrector gradient = 0.0041579459 Magnitude of analytic gradient = 0.0139380366 Magnitude of difference = 0.0162751819 Angle between gradients (degrees)= 117.3909 Pt 39 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650916 at pt 1 Maximum DWI gradient std dev = 1.882108557 at pt 531 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626463 -1.054016 -0.250873 2 6 0 1.563960 -1.374443 0.529731 3 6 0 0.565558 -0.380095 0.902295 4 6 0 0.743214 0.968329 0.402081 5 6 0 1.877640 1.244903 -0.459325 6 6 0 2.791360 0.286776 -0.759790 7 1 0 3.378168 -1.796411 -0.518832 8 1 0 1.424618 -2.385869 0.908577 9 6 0 -0.571197 -0.756274 1.586562 10 6 0 -0.230418 1.932572 0.610696 11 1 0 1.977022 2.259507 -0.845637 12 1 0 3.654347 0.495213 -1.387210 13 16 0 -2.025410 -0.289687 -0.296545 14 8 0 -1.722800 1.144563 -0.323314 15 8 0 -1.722030 -1.313095 -1.239303 16 1 0 -0.881980 1.932020 1.480703 17 1 0 -0.224044 2.871339 0.066170 18 1 0 -1.170566 -0.064149 2.159025 19 1 0 -0.752596 -1.786150 1.854414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356808 0.000000 3 C 2.455869 1.457510 0.000000 4 C 2.839517 2.485658 1.449146 0.000000 5 C 2.426770 2.817374 2.493228 1.451012 0.000000 6 C 1.443577 2.434959 2.856823 2.451400 1.357634 7 H 1.089960 2.137497 3.454899 3.928721 3.391860 8 H 2.136021 1.089001 2.182006 3.459985 3.906263 9 C 3.699979 2.461285 1.379111 2.470815 3.766586 10 C 4.221821 3.763335 2.463135 1.386089 2.462061 11 H 3.428550 3.907410 3.466266 2.178583 1.090200 12 H 2.178973 3.397057 3.943173 3.449652 2.140022 13 S 4.714467 3.839661 2.856309 3.120249 4.197054 14 O 4.873918 4.227985 3.010528 2.576524 3.604405 15 O 4.466934 3.732421 3.269555 3.738511 4.484345 16 H 4.921782 4.221335 2.788512 2.175634 3.442578 17 H 4.861513 4.630173 3.448826 2.160988 2.708969 18 H 4.604874 3.442252 2.166407 2.795606 4.226220 19 H 4.047998 2.700133 2.149663 3.454544 4.632366 6 7 8 9 10 6 C 0.000000 7 H 2.177630 0.000000 8 H 3.434307 2.490244 0.000000 9 C 4.230853 4.594786 2.664305 0.000000 10 C 3.703784 5.310653 4.634308 2.880684 0.000000 11 H 2.135927 4.303543 4.996192 4.637236 2.664692 12 H 1.087128 2.466150 4.306154 5.316462 4.598807 13 S 4.873210 5.614114 4.212955 2.424568 2.997251 14 O 4.615620 5.891301 4.887508 2.930358 1.928869 15 O 4.812506 5.173460 3.957982 3.101609 4.022656 16 H 4.606524 6.004015 4.928681 2.708269 1.086943 17 H 4.056456 5.925035 5.573685 3.948631 1.085280 18 H 4.933507 5.555414 3.699863 1.079812 2.695940 19 H 4.867311 4.763991 2.448373 1.079488 3.955806 11 12 13 14 15 11 H 0.000000 12 H 2.493884 0.000000 13 S 4.776960 5.836545 0.000000 14 O 3.899308 5.519714 1.466070 0.000000 15 O 5.157659 5.674265 1.424148 2.622808 0.000000 16 H 3.700405 5.555862 3.066272 2.140454 4.316815 17 H 2.459760 4.774956 3.656304 2.319423 4.632247 18 H 4.933019 6.014022 2.609876 2.815662 3.662324 19 H 5.577494 5.927385 2.913088 3.777945 3.276380 16 17 18 19 16 H 0.000000 17 H 1.821017 0.000000 18 H 2.127932 3.727336 0.000000 19 H 3.739144 5.016910 1.797992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632609 0.8075481 0.6976120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5354784269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000295 -0.000395 0.000447 Rot= 1.000000 0.000135 -0.000099 -0.000155 Ang= 0.03 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) = -0.496328959599E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049514 -0.000268108 0.000072684 2 6 0.000229438 -0.000259923 -0.000200810 3 6 -0.000214038 -0.000409267 0.000885096 4 6 -0.000175704 0.000734332 0.000365693 5 6 0.000270826 -0.000045512 -0.000389449 6 6 -0.000042593 0.000241771 -0.000133419 7 1 0.000028482 -0.000000025 -0.000007168 8 1 0.000004109 -0.000021092 0.000003542 9 6 -0.006813679 0.002686743 -0.009394877 10 6 -0.004151378 -0.002369995 -0.002577347 11 1 0.000002892 0.000021073 -0.000018944 12 1 0.000025673 -0.000019020 -0.000019146 13 16 0.006938373 -0.002013849 0.008719217 14 8 0.003866647 0.002063218 0.002648773 15 8 -0.000218770 -0.000290014 -0.000223514 16 1 -0.000117100 -0.000074790 -0.000148343 17 1 0.000243505 0.000114083 0.000230483 18 1 -0.000020011 -0.000038448 -0.000060379 19 1 0.000192840 -0.000051176 0.000247907 ------------------------------------------------------------------- Cartesian Forces: Max 0.009394877 RMS 0.002400848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009698166 Magnitude of corrector gradient = 0.0000219713 Magnitude of analytic gradient = 0.0181260050 Magnitude of difference = 0.0181291933 Angle between gradients (degrees)= 98.3093 Pt 39 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000653978 at pt 1 Maximum DWI gradient std dev = 1.749071414 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623622 -1.055562 -0.250925 2 6 0 1.560340 -1.373803 0.528196 3 6 0 0.562219 -0.377537 0.899865 4 6 0 0.747110 0.974984 0.405947 5 6 0 1.882852 1.246765 -0.458855 6 6 0 2.791348 0.285816 -0.761147 7 1 0 3.374798 -1.798790 -0.518190 8 1 0 1.418251 -2.384928 0.907118 9 6 0 -0.580178 -0.751887 1.572677 10 6 0 -0.214335 1.943082 0.622469 11 1 0 1.984698 2.261428 -0.844552 12 1 0 3.653656 0.490104 -1.391150 13 16 0 -2.022409 -0.293970 -0.293409 14 8 0 -1.732538 1.138593 -0.327625 15 8 0 -1.723303 -1.316496 -1.239012 16 1 0 -0.885411 1.931346 1.477183 17 1 0 -0.207791 2.883969 0.082900 18 1 0 -1.180660 -0.059359 2.145197 19 1 0 -0.765014 -1.782200 1.839239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356052 0.000000 3 C 2.456302 1.458400 0.000000 4 C 2.841812 2.488591 1.451707 0.000000 5 C 2.427486 2.818805 2.495706 1.453154 0.000000 6 C 1.444906 2.435595 2.857974 2.452747 1.356528 7 H 1.089992 2.137240 3.455639 3.930978 3.391877 8 H 2.135697 1.089103 2.182307 3.462747 3.907805 9 C 3.698929 2.461612 1.377637 2.470837 3.766729 10 C 4.220034 3.762989 2.462774 1.381475 2.460145 11 H 3.429729 3.908890 3.468512 2.179520 1.090264 12 H 2.179488 3.397059 3.944431 3.451475 2.139500 13 S 4.708231 3.831079 2.848015 3.125633 4.201464 14 O 4.878148 4.229374 3.011858 2.591052 3.619388 15 O 4.465441 3.729426 3.268035 3.749628 4.492584 16 H 4.921513 4.219749 2.785654 2.174236 3.446763 17 H 4.862946 4.631759 3.449314 2.158800 2.710115 18 H 4.605039 3.443187 2.165575 2.794844 4.227547 19 H 4.047178 2.700536 2.148732 3.455851 4.633256 6 7 8 9 10 6 C 0.000000 7 H 2.178307 0.000000 8 H 3.435314 2.490610 0.000000 9 C 4.229746 4.594514 2.665241 0.000000 10 C 3.700683 5.308915 4.634440 2.880901 0.000000 11 H 2.135576 4.303982 4.997783 4.636987 2.662563 12 H 1.087296 2.465534 4.306378 5.315276 4.596429 13 S 4.871057 5.607571 4.201370 2.402498 3.018669 14 O 4.623929 5.894863 4.885413 2.917704 1.963370 15 O 4.814336 5.171346 3.951807 3.087250 4.045608 16 H 4.608302 6.003733 4.925653 2.702226 1.086746 17 H 4.056803 5.926591 5.575359 3.946841 1.084641 18 H 4.933846 5.556208 3.700736 1.080719 2.694857 19 H 4.866869 4.764010 2.449240 1.080169 3.957461 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 S 4.784425 5.834169 0.000000 14 O 3.917373 5.528355 1.461996 0.000000 15 O 5.167824 5.674384 1.424496 2.618811 0.000000 16 H 3.706337 5.559465 3.062645 2.145557 4.316047 17 H 2.460636 4.776420 3.678823 2.353661 4.657052 18 H 4.933978 6.014838 2.590440 2.802589 3.650716 19 H 5.578044 5.926502 2.888608 3.763301 3.257427 16 17 18 19 16 H 0.000000 17 H 1.819529 0.000000 18 H 2.120453 3.723267 0.000000 19 H 3.733096 5.016807 1.798486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624606 0.8079561 0.6966897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4665115973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000300 0.000406 -0.000457 Rot= 1.000000 -0.000140 0.000102 0.000160 Ang= -0.03 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) = -0.511960134685E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034765 -0.000176216 -0.000024835 2 6 0.000030168 -0.000196760 -0.000159732 3 6 -0.000003602 -0.000228656 0.000545854 4 6 0.000161765 0.000516634 0.000275308 5 6 0.000210238 0.000049714 -0.000200878 6 6 0.000029564 0.000073032 -0.000103907 7 1 0.000021259 0.000001495 -0.000010245 8 1 0.000005069 -0.000021633 -0.000004137 9 6 -0.005461912 0.002061519 -0.007179960 10 6 -0.003347741 -0.001619472 -0.001738202 11 1 0.000001591 0.000012147 -0.000014083 12 1 0.000016634 -0.000014629 -0.000007347 13 16 0.005262019 -0.001971860 0.006646562 14 8 0.002796924 0.001791532 0.001958099 15 8 -0.000177482 -0.000331902 -0.000161313 16 1 0.000051278 -0.000013818 -0.000241148 17 1 0.000259752 0.000147343 0.000230016 18 1 0.000003397 -0.000035477 -0.000034667 19 1 0.000175844 -0.000042993 0.000224616 ------------------------------------------------------------------- Cartesian Forces: Max 0.007179960 RMS 0.001847167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007195770 Magnitude of corrector gradient = 0.0041510945 Magnitude of analytic gradient = 0.0139458067 Magnitude of difference = 0.0162784652 Angle between gradients (degrees)= 117.3939 Pt 39 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650865 at pt 1 Maximum DWI gradient std dev = 1.882258858 at pt 531 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626495 -1.054000 -0.250841 2 6 0 1.564005 -1.374429 0.529782 3 6 0 0.565573 -0.380097 0.902306 4 6 0 0.743209 0.968324 0.402076 5 6 0 1.877608 1.244892 -0.459369 6 6 0 2.791342 0.286775 -0.759822 7 1 0 3.378220 -1.796373 -0.518764 8 1 0 1.424703 -2.385830 0.908674 9 6 0 -0.571196 -0.756284 1.586551 10 6 0 -0.230421 1.932565 0.610709 11 1 0 1.976952 2.259482 -0.845728 12 1 0 3.654293 0.495204 -1.387271 13 16 0 -2.025400 -0.289699 -0.296533 14 8 0 -1.722811 1.144555 -0.323306 15 8 0 -1.722047 -1.313093 -1.239317 16 1 0 -0.881973 1.932004 1.480716 17 1 0 -0.224055 2.871330 0.066193 18 1 0 -1.170566 -0.064171 2.159001 19 1 0 -0.752580 -1.786142 1.854404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356809 0.000000 3 C 2.455869 1.457511 0.000000 4 C 2.839518 2.485661 1.449146 0.000000 5 C 2.426772 2.817376 2.493227 1.451013 0.000000 6 C 1.443578 2.434961 2.856823 2.451401 1.357634 7 H 1.089950 2.137489 3.454890 3.928712 3.391851 8 H 2.136012 1.088989 2.181997 3.459975 3.906252 9 C 3.699982 2.461290 1.379113 2.470813 3.766581 10 C 4.221825 3.763339 2.463136 1.386089 2.462061 11 H 3.428551 3.907411 3.466264 2.178583 1.090200 12 H 2.178962 3.397046 3.943160 3.449640 2.140011 13 S 4.714484 3.839695 2.856313 3.120236 4.197017 14 O 4.873947 4.228025 3.010546 2.576527 3.604386 15 O 4.466994 3.732508 3.269592 3.738519 4.484319 16 H 4.921774 4.221325 2.788504 2.175629 3.442578 17 H 4.861519 4.630178 3.448822 2.160984 2.708967 18 H 4.604864 3.442239 2.166396 2.795598 4.226212 19 H 4.047991 2.700129 2.149646 3.454522 4.632342 6 7 8 9 10 6 C 0.000000 7 H 2.177623 0.000000 8 H 3.434298 2.490234 0.000000 9 C 4.230851 4.594782 2.664311 0.000000 10 C 3.703786 5.310647 4.634302 2.880678 0.000000 11 H 2.135927 4.303535 4.996182 4.637228 2.664690 12 H 1.087115 2.466140 4.306134 5.316446 4.598797 13 S 4.873188 5.614139 4.213015 2.424545 2.997248 14 O 4.615616 5.891331 4.887560 2.930352 1.928879 15 O 4.812502 5.173537 3.958114 3.101617 4.022666 16 H 4.606521 6.003995 4.928659 2.708260 1.086938 17 H 4.056458 5.925033 5.573681 3.948618 1.085273 18 H 4.933499 5.555394 3.699844 1.079798 2.695930 19 H 4.867293 4.763983 2.448386 1.079468 3.955782 11 12 13 14 15 11 H 0.000000 12 H 2.493877 0.000000 13 S 4.776898 5.836496 0.000000 14 O 3.899261 5.519686 1.466070 0.000000 15 O 5.157596 5.674228 1.424148 2.622805 0.000000 16 H 3.700410 5.555849 3.066268 2.140462 4.316822 17 H 2.459754 4.774947 3.656298 2.319425 4.632249 18 H 4.933014 6.014001 2.609837 2.815642 3.662308 19 H 5.577466 5.927354 2.913063 3.777929 3.276392 16 17 18 19 16 H 0.000000 17 H 1.821007 0.000000 18 H 2.127926 3.727318 0.000000 19 H 3.739116 5.016880 1.797964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632616 0.8075436 0.6976129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5354938431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000304 -0.000412 0.000463 Rot= 1.000000 0.000144 -0.000103 -0.000163 Ang= 0.03 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) = -0.496374795063E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053215 -0.000264597 0.000074059 2 6 0.000229843 -0.000253920 -0.000202905 3 6 -0.000213506 -0.000408033 0.000883800 4 6 -0.000175264 0.000733501 0.000365266 5 6 0.000270494 -0.000045908 -0.000388750 6 6 -0.000047826 0.000240755 -0.000129632 7 1 0.000031945 -0.000003635 -0.000008572 8 1 0.000003080 -0.000026946 0.000005533 9 6 -0.006806979 0.002691113 -0.009399781 10 6 -0.004150619 -0.002372644 -0.002578352 11 1 0.000003126 0.000021444 -0.000018831 12 1 0.000031305 -0.000017710 -0.000023006 13 16 0.006936283 -0.002013876 0.008717671 14 8 0.003867880 0.002063205 0.002649941 15 8 -0.000217976 -0.000290227 -0.000223075 16 1 -0.000118433 -0.000074622 -0.000146239 17 1 0.000243404 0.000116956 0.000228553 18 1 -0.000024351 -0.000033339 -0.000056135 19 1 0.000190810 -0.000061517 0.000250454 ------------------------------------------------------------------- Cartesian Forces: Max 0.009399781 RMS 0.002400798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009691236 Magnitude of corrector gradient = 0.0000228685 Magnitude of analytic gradient = 0.0181256296 Magnitude of difference = 0.0181273475 Angle between gradients (degrees)= 94.2720 Pt 39 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000653963 at pt 1 Maximum DWI gradient std dev = 1.748629715 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623579 -1.055585 -0.250971 2 6 0 1.560277 -1.373824 0.528124 3 6 0 0.562200 -0.377536 0.899850 4 6 0 0.747116 0.974987 0.405953 5 6 0 1.882896 1.246780 -0.458792 6 6 0 2.791375 0.285818 -0.761102 7 1 0 3.374716 -1.798834 -0.518284 8 1 0 1.418134 -2.384970 0.906976 9 6 0 -0.580186 -0.751873 1.572689 10 6 0 -0.214341 1.943086 0.622446 11 1 0 1.984793 2.261461 -0.844425 12 1 0 3.653719 0.490116 -1.391053 13 16 0 -2.022420 -0.293951 -0.293423 14 8 0 -1.732516 1.138609 -0.327636 15 8 0 -1.723279 -1.316497 -1.238994 16 1 0 -0.885417 1.931368 1.477161 17 1 0 -0.207781 2.883968 0.082869 18 1 0 -1.180647 -0.059338 2.145222 19 1 0 -0.765034 -1.782185 1.839249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356052 0.000000 3 C 2.456303 1.458399 0.000000 4 C 2.841810 2.488588 1.451704 0.000000 5 C 2.427485 2.818803 2.495706 1.453152 0.000000 6 C 1.444905 2.435594 2.857975 2.452746 1.356529 7 H 1.089992 2.137240 3.455639 3.930977 3.391877 8 H 2.135697 1.089104 2.182307 3.462744 3.907803 9 C 3.698931 2.461609 1.377638 2.470840 3.766736 10 C 4.220032 3.762985 2.462773 1.381479 2.460147 11 H 3.429728 3.908888 3.468511 2.179520 1.090264 12 H 2.179488 3.397060 3.944432 3.451474 2.139501 13 S 4.708205 3.831029 2.848007 3.125645 4.201511 14 O 4.878107 4.229318 3.011833 2.591042 3.619407 15 O 4.465360 3.729308 3.267984 3.749614 4.492617 16 H 4.921522 4.219762 2.785664 2.174239 3.446757 17 H 4.862934 4.631747 3.449310 2.158801 2.710113 18 H 4.605039 3.443188 2.165575 2.794844 4.227544 19 H 4.047180 2.700532 2.148734 3.455854 4.633266 6 7 8 9 10 6 C 0.000000 7 H 2.178307 0.000000 8 H 3.435313 2.490609 0.000000 9 C 4.229752 4.594513 2.665232 0.000000 10 C 3.700685 5.308914 4.634436 2.880904 0.000000 11 H 2.135576 4.303981 4.997782 4.636997 2.662567 12 H 1.087297 2.465535 4.306378 5.315285 4.596432 13 S 4.871085 5.607523 4.201277 2.402520 3.018658 14 O 4.623931 5.894806 4.885332 2.917708 1.963337 15 O 4.814343 5.171231 3.951620 3.087236 4.045582 16 H 4.608303 6.003745 4.925671 2.702235 1.086747 17 H 4.056797 5.926576 5.575344 3.946846 1.084642 18 H 4.933843 5.556208 3.700740 1.080718 2.694864 19 H 4.866878 4.764008 2.449225 1.080169 3.957463 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 S 4.784505 5.834218 0.000000 14 O 3.917430 5.528375 1.462000 0.000000 15 O 5.167908 5.674424 1.424497 2.618818 0.000000 16 H 3.706323 5.559462 3.062644 2.145539 4.316033 17 H 2.460643 4.776416 3.678815 2.353638 4.657034 18 H 4.933975 6.014834 2.590485 2.802617 3.650729 19 H 5.578058 5.926515 2.888624 3.763303 3.257404 16 17 18 19 16 H 0.000000 17 H 1.819531 0.000000 18 H 2.120466 3.723281 0.000000 19 H 3.733105 5.016811 1.798487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6624639 0.8079638 0.6966895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4668413698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= -0.000309 0.000422 -0.000471 Rot= 1.000000 -0.000148 0.000106 0.000167 Ang= -0.03 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) = -0.511945023106E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034588 -0.000176401 -0.000024760 2 6 0.000030470 -0.000197112 -0.000159482 3 6 -0.000003638 -0.000228936 0.000546139 4 6 0.000161468 0.000516526 0.000275642 5 6 0.000210254 0.000049469 -0.000201174 6 6 0.000029506 0.000073204 -0.000104067 7 1 0.000021298 0.000001734 -0.000010009 8 1 0.000005364 -0.000021288 -0.000003935 9 6 -0.005463749 0.002061919 -0.007182428 10 6 -0.003348288 -0.001619982 -0.001738149 11 1 0.000001376 0.000012003 -0.000014352 12 1 0.000016295 -0.000014693 -0.000007431 13 16 0.005265174 -0.001972057 0.006649550 14 8 0.002797244 0.001791968 0.001957659 15 8 -0.000178336 -0.000331377 -0.000161705 16 1 0.000051163 -0.000014036 -0.000241247 17 1 0.000259698 0.000147209 0.000230235 18 1 0.000003447 -0.000035617 -0.000034876 19 1 0.000175844 -0.000042535 0.000224391 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182428 RMS 0.001847824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0007197542 Magnitude of corrector gradient = 0.0041492292 Magnitude of analytic gradient = 0.0139507670 Magnitude of difference = 0.0162843575 Angle between gradients (degrees)= 117.4351 Pt 39 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000650896 at pt 1 Maximum DWI gradient std dev = 1.882128922 at pt 531 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626521 -1.053986 -0.250813 2 6 0 1.564046 -1.374416 0.529825 3 6 0 0.565586 -0.380099 0.902319 4 6 0 0.743202 0.968320 0.402070 5 6 0 1.877578 1.244882 -0.459408 6 6 0 2.791325 0.286775 -0.759847 7 1 0 3.378279 -1.796352 -0.518711 8 1 0 1.424775 -2.385821 0.908764 9 6 0 -0.571180 -0.756295 1.586557 10 6 0 -0.230421 1.932559 0.610718 11 1 0 1.976891 2.259468 -0.845808 12 1 0 3.654276 0.495204 -1.387340 13 16 0 -2.025397 -0.289707 -0.296529 14 8 0 -1.722823 1.144546 -0.323298 15 8 0 -1.722060 -1.313090 -1.239327 16 1 0 -0.881974 1.931990 1.480731 17 1 0 -0.224067 2.871331 0.066200 18 1 0 -1.170578 -0.064177 2.159000 19 1 0 -0.752558 -1.786173 1.854421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356807 0.000000 3 C 2.455869 1.457512 0.000000 4 C 2.839519 2.485662 1.449148 0.000000 5 C 2.426771 2.817376 2.493228 1.451014 0.000000 6 C 1.443578 2.434959 2.856822 2.451400 1.357632 7 H 1.089962 2.137499 3.454901 3.928725 3.391861 8 H 2.136024 1.089004 2.182010 3.459991 3.906268 9 C 3.699978 2.461289 1.379109 2.470810 3.766576 10 C 4.221824 3.763341 2.463137 1.386085 2.462058 11 H 3.428559 3.907418 3.466272 2.178589 1.090208 12 H 2.178982 3.397067 3.943184 3.449663 2.140030 13 S 4.714505 3.839734 2.856326 3.120227 4.196988 14 O 4.873971 4.228061 3.010564 2.576528 3.604370 15 O 4.467041 3.732580 3.269625 3.738521 4.484294 16 H 4.921772 4.221322 2.788503 2.175630 3.442585 17 H 4.861529 4.630191 3.448833 2.160989 2.708970 18 H 4.604876 3.442253 2.166408 2.795606 4.226223 19 H 4.047997 2.700139 2.149661 3.454540 4.632355 6 7 8 9 10 6 C 0.000000 7 H 2.177632 0.000000 8 H 3.434311 2.490248 0.000000 9 C 4.230844 4.594790 2.664319 0.000000 10 C 3.703782 5.310659 4.634318 2.880679 0.000000 11 H 2.135933 4.303551 4.996205 4.637228 2.664688 12 H 1.087140 2.466155 4.306167 5.316464 4.598814 13 S 4.873172 5.614184 4.213089 2.424555 2.997249 14 O 4.615612 5.891376 4.887622 2.930363 1.928889 15 O 4.812496 5.173615 3.958235 3.101640 4.022672 16 H 4.606523 6.004004 4.928664 2.708259 1.086943 17 H 4.056461 5.925056 5.573710 3.948625 1.085280 18 H 4.933510 5.555418 3.699862 1.079813 2.695928 19 H 4.867301 4.763997 2.448392 1.079490 3.955804 11 12 13 14 15 11 H 0.000000 12 H 2.493893 0.000000 13 S 4.776851 5.836492 0.000000 14 O 3.899224 5.519694 1.466066 0.000000 15 O 5.157545 5.674225 1.424147 2.622801 0.000000 16 H 3.700424 5.555875 3.066270 2.140471 4.316828 17 H 2.459746 4.774966 3.656299 2.319432 4.632253 18 H 4.933028 6.014038 2.609828 2.815634 3.662314 19 H 5.577484 5.927384 2.913094 3.777961 3.276434 16 17 18 19 16 H 0.000000 17 H 1.821017 0.000000 18 H 2.127915 3.727319 0.000000 19 H 3.739134 5.016909 1.797993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6632566 0.8075375 0.6976128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5350070064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo final irc.chk" B after Tr= 0.000312 -0.000427 0.000477 Rot= 1.000000 0.000151 -0.000107 -0.000169 Ang= 0.03 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) = -0.496347207189E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048760 -0.000268183 0.000072189 2 6 0.000228601 -0.000261014 -0.000200114 3 6 -0.000213700 -0.000408627 0.000884063 4 6 -0.000175284 0.000734237 0.000365237 5 6 0.000271405 -0.000042026 -0.000390469 6 6 -0.000037936 0.000242558 -0.000136662 7 1 0.000027626 0.000000412 -0.000007199 8 1 0.000003949 -0.000019512 0.000002510 9 6 -0.006812466 0.002685659 -0.009391510 10 6 -0.004150829 -0.002368668 -0.002577369 11 1 0.000002926 0.000017674 -0.000017239 12 1 0.000021019 -0.000020140 -0.000015386 13 16 0.006934857 -0.002014028 0.008716425 14 8 0.003866606 0.002062738 0.002649534 15 8 -0.000217654 -0.000290764 -0.000223083 16 1 -0.000116799 -0.000074542 -0.000148514 17 1 0.000243465 0.000113656 0.000230472 18 1 -0.000019809 -0.000038679 -0.000060558 19 1 0.000192783 -0.000050750 0.000247673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391510 RMS 0.002400139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009693536 Magnitude of corrector gradient = 0.0000205780 Magnitude of analytic gradient = 0.0181206490 Magnitude of difference = 0.0181241218 Angle between gradients (degrees)= 99.6839 Pt 39 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000654043 at pt 1 Maximum DWI gradient std dev = 1.749091706 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Nov 21 14:41:54 2017. Job cpu time: 0 days 0 hours 8 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1