Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 496. 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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------------------------------------- exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06192 0.41796 0. C 1.09119 0.00224 0.57578 C 2.07215 0.95112 1.09751 C 1.77139 2.37302 0.96493 C 0.52638 2.75492 0.30772 C -0.35375 1.82914 -0.14182 H -0.801 -0.2914 -0.37287 H 1.31979 -1.0569 0.68725 C 2.69964 3.32325 1.30223 H 0.32897 3.82243 0.20307 H -1.29073 2.11051 -0.61714 O 4.11613 2.74406 -0.10284 S 4.64073 1.38898 -0.15266 O 5.91173 0.90623 0.28358 H 3.52402 3.15023 1.98438 H 2.59014 4.36275 1.01584 C 3.28834 0.51318 1.55688 H 3.90397 1.08878 2.2403 H 3.54639 -0.53802 1.57676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061920 0.417957 0.000000 2 6 0 1.091193 0.002245 0.575780 3 6 0 2.072150 0.951118 1.097512 4 6 0 1.771395 2.373016 0.964928 5 6 0 0.526378 2.754923 0.307718 6 6 0 -0.353753 1.829141 -0.141816 7 1 0 -0.800998 -0.291395 -0.372873 8 1 0 1.319794 -1.056902 0.687254 9 6 0 2.699639 3.323250 1.302225 10 1 0 0.328969 3.822430 0.203068 11 1 0 -1.290726 2.110512 -0.617143 12 8 0 4.116135 2.744056 -0.102844 13 16 0 4.640728 1.388983 -0.152656 14 8 0 5.911732 0.906226 0.283576 15 1 0 3.524024 3.150235 1.984375 16 1 0 2.590145 4.362755 1.015843 17 6 0 3.288345 0.513177 1.556882 18 1 0 3.903971 1.088781 2.240304 19 1 0 3.546393 -0.538022 1.576756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848575 2.496931 1.459392 0.000000 5 C 2.429443 2.822784 2.503377 1.458714 0.000000 6 C 1.448005 2.437285 2.862142 2.457017 1.354172 7 H 1.090161 2.136949 3.458445 3.937766 3.391929 8 H 2.134633 1.089255 2.183231 3.470646 3.911977 9 C 4.214584 3.760837 2.462247 1.370529 2.456645 10 H 3.432851 3.913274 3.476082 2.182160 1.090639 11 H 2.180727 3.397262 3.948818 3.456651 2.138340 12 O 4.783038 4.138639 2.972096 2.603001 3.613175 13 S 4.804278 3.879802 2.890024 3.232706 4.359543 14 O 6.000277 4.913264 3.925162 4.445009 5.693883 15 H 4.925655 4.220503 2.780392 2.171417 3.457359 16 H 4.860742 4.631907 3.451703 2.152209 2.710295 17 C 3.695567 2.459896 1.371839 2.471952 3.770185 18 H 4.604047 3.444259 2.163445 2.797092 4.233090 19 H 4.052156 2.705891 2.149559 3.463971 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437638 2.491511 0.000000 9 C 3.693347 5.303401 4.633346 0.000000 10 H 2.135007 4.304891 5.002405 2.660339 0.000000 11 H 1.087669 2.463465 4.306829 4.591047 2.495359 12 O 4.562727 5.784900 4.784460 2.077534 3.949569 13 S 5.013850 5.699521 4.209086 3.102562 4.963816 14 O 6.347363 6.850252 5.010262 4.146950 6.299045 15 H 4.615531 6.008930 4.923531 1.083916 3.719311 16 H 4.052888 5.923638 5.576239 1.083778 2.462818 17 C 4.228736 4.592821 2.663943 2.882349 4.641322 18 H 4.934656 5.556105 3.700526 2.706152 4.940021 19 H 4.875252 4.770920 2.453201 3.962547 5.590383 11 12 13 14 15 11 H 0.000000 12 O 5.468091 0.000000 13 S 5.993203 1.453926 0.000000 14 O 7.357784 2.598289 1.427867 0.000000 15 H 5.570523 2.207274 2.985957 3.691808 0.000000 16 H 4.774976 2.490039 3.796525 4.849407 1.811184 17 C 5.314673 2.901163 2.349148 2.942440 2.681859 18 H 6.016129 2.876681 2.521743 2.809487 2.111741 19 H 5.935119 3.730643 2.811011 3.058267 3.710781 16 17 18 19 16 H 0.000000 17 C 3.949615 0.000000 18 H 3.734213 1.085072 0.000000 19 H 5.024604 1.082591 1.792943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112776 0.6908543 0.5919438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3151103974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778103872E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-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=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 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 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.089199 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856676 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845515 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638792 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801867 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633165 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852404 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821421 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 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055111 2 C -0.259786 3 C 0.204490 4 C -0.142520 5 C -0.069789 6 C -0.221132 7 H 0.141273 8 H 0.160586 9 C -0.089199 10 H 0.143324 11 H 0.154485 12 O -0.638792 13 S 1.198133 14 O -0.633165 15 H 0.147596 16 H 0.147764 17 C -0.543427 18 H 0.178579 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099200 3 C 0.204490 4 C -0.142520 5 C 0.073535 6 C -0.066647 9 C 0.206161 12 O -0.638792 13 S 1.198133 14 O -0.633165 17 C -0.188158 APT charges: 1 1 C -0.055111 2 C -0.259786 3 C 0.204490 4 C -0.142520 5 C -0.069789 6 C -0.221132 7 H 0.141273 8 H 0.160586 9 C -0.089199 10 H 0.143324 11 H 0.154485 12 O -0.638792 13 S 1.198133 14 O -0.633165 15 H 0.147596 16 H 0.147764 17 C -0.543427 18 H 0.178579 19 H 0.176691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099200 3 C 0.204490 4 C -0.142520 5 C 0.073535 6 C -0.066647 9 C 0.206161 12 O -0.638792 13 S 1.198133 14 O -0.633165 17 C -0.188158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5583 Z= -0.3804 Tot= 2.8999 N-N= 3.373151103974D+02 E-N=-6.031470061620D+02 KE=-3.430471253310D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 -14.940 106.598 18.817 -1.835 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000001166 -0.000000100 2 6 0.000000293 -0.000000304 -0.000000073 3 6 -0.000000947 0.000001223 -0.000001468 4 6 -0.000003027 -0.000002987 0.000001459 5 6 0.000000397 -0.000000396 0.000000495 6 6 0.000000519 -0.000000875 0.000000003 7 1 -0.000000210 -0.000000142 -0.000000072 8 1 -0.000000233 0.000000244 0.000000328 9 6 0.000002083 0.000001874 0.000000320 10 1 -0.000000079 -0.000000029 0.000000203 11 1 -0.000000279 0.000000103 -0.000000125 12 8 0.000000498 0.000002920 0.000000491 13 16 0.000000992 -0.000003610 -0.000000668 14 8 -0.000000426 0.000000099 0.000000159 15 1 0.000000089 -0.000000451 0.000000375 16 1 -0.000000760 0.000000590 -0.000001274 17 6 0.000001266 0.000001130 0.000000283 18 1 -0.000000528 -0.000000176 0.000000291 19 1 0.000000073 -0.000000379 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001083 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 0.2693 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 -2.765907 -1.139722 -0.433612 2 6 0 -1.614076 -1.555141 0.141615 3 6 0 -0.632015 -0.606615 0.667682 4 6 0 -0.934221 0.819744 0.535328 5 6 0 -2.180765 1.198896 -0.125851 6 6 0 -3.058447 0.273219 -0.575728 7 1 0 -3.505510 -1.848085 -0.807169 8 1 0 -1.384787 -2.614261 0.252825 9 6 0 -0.021071 1.772320 0.884858 10 1 0 -2.378053 2.266454 -0.230864 11 1 0 -3.995313 0.552743 -1.052527 12 8 0 1.424225 1.184669 -0.548331 13 16 0 1.942517 -0.165575 -0.591631 14 8 0 3.208427 -0.653040 -0.150372 15 1 0 0.820924 1.595860 1.544116 16 1 0 -0.134813 2.813594 0.608053 17 6 0 0.573425 -1.047303 1.138202 18 1 0 1.201676 -0.464656 1.803852 19 1 0 0.834479 -2.097579 1.157530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459786 1.463178 0.000000 4 C 2.851917 2.501459 1.464018 0.000000 5 C 2.430276 2.824428 2.507627 1.461091 0.000000 6 C 1.449889 2.437968 2.864917 2.458755 1.352624 7 H 1.090108 2.136242 3.460261 3.940957 3.391642 8 H 2.133765 1.089346 2.183898 3.474940 3.913711 9 C 4.213370 3.763253 2.465715 1.365069 2.452474 10 H 3.434177 3.914970 3.480023 2.182813 1.090702 11 H 2.181499 3.396976 3.951583 3.458737 2.137481 12 O 4.793033 4.148958 2.985885 2.621022 3.629690 13 S 4.810737 3.888173 2.899758 3.242917 4.368087 14 O 6.000812 4.914832 3.926876 4.449809 5.698566 15 H 4.925462 4.221971 2.780300 2.168073 3.457818 16 H 4.861731 4.635906 3.456674 2.149366 2.707727 17 C 3.691921 2.456877 1.366997 2.474331 3.772108 18 H 4.604745 3.446832 2.161818 2.796585 4.234627 19 H 4.051174 2.705873 2.147913 3.467883 4.648173 6 7 8 9 10 6 C 0.000000 7 H 2.180220 0.000000 8 H 3.438775 2.491602 0.000000 9 C 3.688668 5.302038 4.636947 0.000000 10 H 2.134210 4.304964 5.004189 2.654124 0.000000 11 H 1.087745 2.462536 4.306821 4.586440 2.495489 12 O 4.574478 5.793694 4.792104 2.118548 3.965901 13 S 5.020202 5.705987 4.216647 3.129079 4.971141 14 O 6.349219 6.851019 5.010645 4.169379 6.303862 15 H 4.614394 6.008937 4.925211 1.083842 3.719369 16 H 4.049997 5.924162 5.581238 1.083425 2.456679 17 C 4.227508 4.589491 2.659670 2.892729 4.643980 18 H 4.935130 5.557779 3.703549 2.709930 4.941001 19 H 4.876448 4.770514 2.451651 3.972712 5.593996 11 12 13 14 15 11 H 0.000000 12 O 5.479502 0.000000 13 S 5.998853 1.446948 0.000000 14 O 7.359461 2.592087 1.426485 0.000000 15 H 5.570169 2.216164 2.986979 3.691749 0.000000 16 H 4.772047 2.534013 3.824917 4.875449 1.809011 17 C 5.313455 2.924029 2.375748 2.959577 2.685578 18 H 6.016868 2.881417 2.525200 2.807406 2.111436 19 H 5.935947 3.745786 2.831952 3.071307 3.713641 16 17 18 19 16 H 0.000000 17 C 3.960957 0.000000 18 H 3.736718 1.085019 0.000000 19 H 5.035978 1.082407 1.794158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973284 0.6881960 0.5905240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9618734862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -5.110536 -2.941391 -0.818295 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387193063955E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 -0.000077574 0.000010163 -0.000123986 2 6 0.000055918 -0.000053962 -0.000016173 3 6 -0.000388327 0.000074007 0.000134256 4 6 -0.000487709 -0.000074745 0.000210858 5 6 -0.000124541 0.000081156 0.000060288 6 6 -0.000089625 -0.000130593 -0.000125550 7 1 0.000001385 -0.000001415 -0.000015701 8 1 -0.000000811 -0.000007015 -0.000016190 9 6 -0.000918939 0.000627634 0.001406681 10 1 -0.000022668 0.000002305 -0.000011546 11 1 0.000000942 -0.000011998 -0.000024992 12 8 0.001260521 0.000169631 -0.001506575 13 16 0.001739981 0.000016142 -0.001568070 14 8 0.000160042 -0.000419066 -0.000114812 15 1 -0.000164240 0.000089272 -0.000071746 16 1 -0.000207887 0.000050475 0.000264929 17 6 -0.000567018 -0.000326174 0.001381650 18 1 -0.000081413 -0.000062065 -0.000019261 19 1 -0.000088034 -0.000033753 0.000155939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739981 RMS 0.000528174 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 = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.070994907 at pt 20 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765758 -1.140823 -0.434699 2 6 0 -1.614925 -1.555859 0.140547 3 6 0 -0.632795 -0.607415 0.670757 4 6 0 -0.936478 0.822323 0.538823 5 6 0 -2.183842 1.199175 -0.125919 6 6 0 -3.059070 0.273272 -0.576965 7 1 0 -3.505290 -1.848598 -0.809365 8 1 0 -1.384789 -2.614941 0.251033 9 6 0 -0.036306 1.777452 0.900095 10 1 0 -2.381272 2.266693 -0.231531 11 1 0 -3.995441 0.551281 -1.055777 12 8 0 1.436129 1.183158 -0.560930 13 16 0 1.949351 -0.164009 -0.598225 14 8 0 3.209863 -0.656771 -0.151409 15 1 0 0.819778 1.598978 1.539531 16 1 0 -0.157353 2.820868 0.635684 17 6 0 0.563161 -1.050554 1.152982 18 1 0 1.201327 -0.462254 1.803339 19 1 0 0.825299 -2.100346 1.174056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460912 1.464667 0.000000 4 C 2.854462 2.504928 1.467577 0.000000 5 C 2.430959 2.825753 2.510818 1.462811 0.000000 6 C 1.451185 2.438462 2.866920 2.460049 1.351578 7 H 1.090058 2.135768 3.461578 3.943378 3.391495 8 H 2.133149 1.089414 2.184450 3.478303 3.915106 9 C 4.212827 3.765622 2.469005 1.361285 2.449290 10 H 3.435153 3.916329 3.483072 2.183365 1.090747 11 H 2.181989 3.396776 3.953592 3.460271 2.136889 12 O 4.803402 4.159714 3.000608 2.639871 3.646050 13 S 4.818003 3.897062 2.911083 3.254802 4.377742 14 O 6.001883 4.916521 3.929938 4.456039 5.704142 15 H 4.925460 4.223497 2.780810 2.165420 3.457644 16 H 4.862560 4.639549 3.461272 2.147230 2.704919 17 C 3.689252 2.454469 1.363534 2.476646 3.773976 18 H 4.605109 3.448496 2.160513 2.796310 4.235771 19 H 4.050242 2.705421 2.146670 3.471220 4.650989 6 7 8 9 10 6 C 0.000000 7 H 2.180700 0.000000 8 H 3.439560 2.491636 0.000000 9 C 3.685290 5.301352 4.640344 0.000000 10 H 2.133650 4.304989 5.005616 2.649302 0.000000 11 H 1.087815 2.461785 4.306764 4.582977 2.495508 12 O 4.586389 5.802662 4.800252 2.157740 3.981847 13 S 5.027519 5.712751 4.224310 3.155481 4.979666 14 O 6.351819 6.851761 5.010710 4.191505 6.309822 15 H 4.613297 6.009101 4.927215 1.083333 3.718767 16 H 4.047311 5.924589 5.585926 1.083182 2.450508 17 C 4.226795 4.586935 2.656187 2.901883 4.646579 18 H 4.935366 5.558814 3.705632 2.713645 4.941950 19 H 4.877341 4.769836 2.449748 3.981800 5.597214 11 12 13 14 15 11 H 0.000000 12 O 5.490546 0.000000 13 S 6.005127 1.442098 0.000000 14 O 7.361636 2.588277 1.425255 0.000000 15 H 5.569527 2.228167 2.992333 3.695970 0.000000 16 H 4.768961 2.579373 3.856193 4.904247 1.806859 17 C 5.312753 2.947717 2.402959 2.976833 2.689850 18 H 6.017325 2.890031 2.532982 2.809465 2.112783 19 H 5.936566 3.763600 2.855498 3.086569 3.717337 16 17 18 19 16 H 0.000000 17 C 3.971731 0.000000 18 H 3.740097 1.084581 0.000000 19 H 5.047157 1.082231 1.794641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828742 0.6852942 0.5889700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5790463281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000382 0.000091 0.000335 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422922348582E-02 A.U. after 15 cycles NFock= 14 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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043273 -0.000073768 -0.000187685 2 6 -0.000022748 -0.000080238 -0.000084535 3 6 -0.000354062 0.000025935 0.000338479 4 6 -0.000535122 0.000120051 0.000422908 5 6 -0.000333470 0.000067074 0.000063051 6 6 -0.000119519 -0.000100130 -0.000188962 7 1 0.000004291 -0.000005119 -0.000028210 8 1 0.000000545 -0.000007789 -0.000022965 9 6 -0.001748859 0.000803492 0.002083385 10 1 -0.000038715 0.000001835 -0.000009222 11 1 0.000001093 -0.000018489 -0.000039025 12 8 0.002053104 -0.000005994 -0.002300183 13 16 0.002647376 0.000336554 -0.002445777 14 8 0.000259390 -0.000715140 -0.000191599 15 1 -0.000130255 0.000087393 -0.000062622 16 1 -0.000285429 0.000048026 0.000369058 17 6 -0.001163454 -0.000417153 0.002060272 18 1 -0.000065532 -0.000028226 -0.000001064 19 1 -0.000125361 -0.000038315 0.000224697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647376 RMS 0.000819980 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038892350 at pt 25 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.53837 # 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 -2.765641 -1.141881 -0.436002 2 6 0 -1.615733 -1.556442 0.139575 3 6 0 -0.633986 -0.607938 0.673901 4 6 0 -0.939170 0.824649 0.542446 5 6 0 -2.187082 1.199368 -0.125690 6 6 0 -3.059813 0.273131 -0.578305 7 1 0 -3.504804 -1.849249 -0.812024 8 1 0 -1.384630 -2.615465 0.249168 9 6 0 -0.051020 1.782282 0.915098 10 1 0 -2.384792 2.266813 -0.231895 11 1 0 -3.995535 0.549746 -1.059328 12 8 0 1.447807 1.182148 -0.573487 13 16 0 1.956501 -0.162515 -0.605007 14 8 0 3.211429 -0.660951 -0.152468 15 1 0 0.817516 1.602478 1.536430 16 1 0 -0.180354 2.827760 0.663974 17 6 0 0.553045 -1.053299 1.167849 18 1 0 1.199944 -0.459987 1.804204 19 1 0 0.815430 -2.102802 1.191758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465944 0.000000 4 C 2.856676 2.507914 1.470619 0.000000 5 C 2.431558 2.826888 2.513525 1.464276 0.000000 6 C 1.452256 2.438863 2.868613 2.461175 1.350717 7 H 1.090010 2.135384 3.462718 3.945478 3.391388 8 H 2.132627 1.089472 2.184956 3.481211 3.916300 9 C 4.212525 3.767869 2.472079 1.358212 2.446586 10 H 3.435972 3.917489 3.485682 2.183865 1.090782 11 H 2.182379 3.396594 3.955291 3.461592 2.136397 12 O 4.813851 4.170565 3.015667 2.659092 3.662408 13 S 4.825593 3.906186 2.923120 3.267422 4.387909 14 O 6.003087 4.918200 3.933563 4.462890 5.710116 15 H 4.925547 4.225006 2.781502 2.163092 3.457275 16 H 4.863302 4.642901 3.465530 2.145466 2.702255 17 C 3.686985 2.452366 1.360652 2.478814 3.775718 18 H 4.605363 3.449818 2.159346 2.796092 4.236732 19 H 4.049325 2.704838 2.145600 3.474218 4.653501 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440194 2.491656 0.000000 9 C 3.682475 5.300904 4.643507 0.000000 10 H 2.133172 4.304990 5.006834 2.645157 0.000000 11 H 1.087876 2.461128 4.306686 4.580033 2.495487 12 O 4.598367 5.811594 4.808465 2.196025 3.997749 13 S 5.035266 5.719595 4.231990 3.181681 4.988754 14 O 6.354709 6.852361 5.010509 4.213391 6.316313 15 H 4.612261 6.009334 4.929253 1.082931 3.717942 16 H 4.044832 5.924942 5.590263 1.082965 2.444747 17 C 4.226253 4.584710 2.653097 2.910206 4.649012 18 H 4.935519 5.559618 3.707323 2.717204 4.942821 19 H 4.878082 4.769051 2.447767 3.990132 5.600156 11 12 13 14 15 11 H 0.000000 12 O 5.501450 0.000000 13 S 6.011693 1.438013 0.000000 14 O 7.364002 2.585466 1.424106 0.000000 15 H 5.568812 2.241805 2.999706 3.702203 0.000000 16 H 4.765996 2.624930 3.888213 4.933749 1.805060 17 C 5.312217 2.971544 2.430268 2.994025 2.694243 18 H 6.017673 2.900251 2.542668 2.813365 2.114643 19 H 5.937068 3.782445 2.880125 3.102691 3.721277 16 17 18 19 16 H 0.000000 17 C 3.981756 0.000000 18 H 3.743612 1.084179 0.000000 19 H 5.057725 1.082070 1.794932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684526 0.6822927 0.5873710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1890648578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 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) = -0.470606236530E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-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 -0.000030815 -0.000112616 -0.000254452 2 6 -0.000058840 -0.000075226 -0.000106596 3 6 -0.000397060 0.000034159 0.000456601 4 6 -0.000627761 0.000191535 0.000556617 5 6 -0.000471999 0.000048009 0.000110011 6 6 -0.000154342 -0.000113663 -0.000238928 7 1 0.000009134 -0.000008897 -0.000040706 8 1 0.000003045 -0.000006185 -0.000027125 9 6 -0.002116568 0.000856625 0.002420479 10 1 -0.000051429 0.000000176 -0.000003788 11 1 0.000001315 -0.000022826 -0.000050558 12 8 0.002433657 0.000010633 -0.002718030 13 16 0.003260301 0.000467107 -0.002990531 14 8 0.000339985 -0.000963690 -0.000237019 15 1 -0.000128730 0.000088783 -0.000041859 16 1 -0.000329395 0.000044326 0.000427490 17 6 -0.001456180 -0.000391154 0.002442905 18 1 -0.000072246 -0.000012384 0.000022670 19 1 -0.000152073 -0.000034711 0.000272818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260301 RMS 0.000986628 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021731015 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80759 # 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 -2.765532 -1.142921 -0.437575 2 6 0 -1.616513 -1.556879 0.138704 3 6 0 -0.635611 -0.608175 0.677176 4 6 0 -0.942346 0.826750 0.546251 5 6 0 -2.190571 1.199461 -0.125106 6 6 0 -3.060701 0.272786 -0.579764 7 1 0 -3.503985 -1.850071 -0.815263 8 1 0 -1.384303 -2.615815 0.247273 9 6 0 -0.065191 1.786727 0.929813 10 1 0 -2.388749 2.266800 -0.231787 11 1 0 -3.995623 0.548109 -1.063200 12 8 0 1.459284 1.181617 -0.585956 13 16 0 1.964002 -0.161057 -0.611983 14 8 0 3.213115 -0.665672 -0.153575 15 1 0 0.814129 1.606134 1.534918 16 1 0 -0.203372 2.834096 0.692442 17 6 0 0.543071 -1.055401 1.182778 18 1 0 1.197495 -0.457613 1.806439 19 1 0 0.805049 -2.104756 1.210490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467025 0.000000 4 C 2.858588 2.510435 1.473172 0.000000 5 C 2.432072 2.827817 2.515771 1.465503 0.000000 6 C 1.453123 2.439169 2.870026 2.462156 1.350025 7 H 1.089964 2.135080 3.463705 3.947288 3.391316 8 H 2.132188 1.089520 2.185401 3.483672 3.917278 9 C 4.212414 3.769902 2.474825 1.355757 2.444376 10 H 3.436642 3.918435 3.487862 2.184301 1.090810 11 H 2.182685 3.396426 3.956714 3.462727 2.136000 12 O 4.824372 4.181509 3.031079 2.678740 3.678877 13 S 4.833526 3.915602 2.935955 3.280873 4.398697 14 O 6.004385 4.919856 3.937784 4.470452 5.716586 15 H 4.925648 4.226356 2.782199 2.161043 3.456773 16 H 4.863976 4.645885 3.469335 2.144036 2.699884 17 C 3.685113 2.450586 1.358284 2.480750 3.777268 18 H 4.605522 3.450850 2.158282 2.795815 4.237423 19 H 4.048493 2.704230 2.144687 3.476828 4.655685 6 7 8 9 10 6 C 0.000000 7 H 2.181394 0.000000 8 H 3.440685 2.491666 0.000000 9 C 3.680207 5.300651 4.646321 0.000000 10 H 2.132768 4.304976 5.007828 2.641725 0.000000 11 H 1.087931 2.460579 4.306594 4.577617 2.495434 12 O 4.610453 5.820460 4.816715 2.233324 4.013778 13 S 5.043501 5.726515 4.239729 3.207588 4.998548 14 O 6.357917 6.852741 5.009989 4.235007 6.323480 15 H 4.611291 6.009560 4.931124 1.082575 3.717008 16 H 4.042666 5.925254 5.594131 1.082783 2.439651 17 C 4.225849 4.582830 2.650440 2.917476 4.651191 18 H 4.935553 5.560232 3.708708 2.720278 4.943475 19 H 4.878702 4.768261 2.445860 3.997467 5.602768 11 12 13 14 15 11 H 0.000000 12 O 5.512268 0.000000 13 S 6.018609 1.434640 0.000000 14 O 7.366586 2.583671 1.423045 0.000000 15 H 5.568065 2.257110 3.009046 3.710424 0.000000 16 H 4.763317 2.670096 3.920456 4.963517 1.803597 17 C 5.311817 2.995348 2.457654 3.011123 2.698378 18 H 6.017872 2.911900 2.554260 2.819161 2.116542 19 H 5.937492 3.802038 2.905606 3.119362 3.725057 16 17 18 19 16 H 0.000000 17 C 3.990713 0.000000 18 H 3.746834 1.083778 0.000000 19 H 5.067302 1.081919 1.795063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541411 0.6791841 0.5857260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7934334268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524206171542E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016688 -0.000134877 -0.000314159 2 6 -0.000078006 -0.000057203 -0.000108006 3 6 -0.000442050 0.000057178 0.000535502 4 6 -0.000703862 0.000221209 0.000642689 5 6 -0.000571530 0.000025193 0.000166981 6 6 -0.000182652 -0.000132392 -0.000271352 7 1 0.000014977 -0.000012142 -0.000051935 8 1 0.000005830 -0.000003599 -0.000028505 9 6 -0.002242875 0.000824153 0.002522102 10 1 -0.000061547 -0.000001779 0.000004218 11 1 0.000001266 -0.000025644 -0.000057861 12 8 0.002579636 0.000055296 -0.002874936 13 16 0.003612871 0.000539486 -0.003266420 14 8 0.000384091 -0.001149413 -0.000266600 15 1 -0.000127659 0.000085467 -0.000015171 16 1 -0.000341429 0.000033693 0.000445267 17 6 -0.001585354 -0.000300404 0.002594612 18 1 -0.000079386 0.000001504 0.000045834 19 1 -0.000165632 -0.000025728 0.000297741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612871 RMS 0.001063095 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015054245 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07681 # 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 -2.765388 -1.143961 -0.439439 2 6 0 -1.617270 -1.557181 0.137936 3 6 0 -0.637643 -0.608147 0.680633 4 6 0 -0.945995 0.828678 0.550266 5 6 0 -2.194347 1.199459 -0.124164 6 6 0 -3.061730 0.272257 -0.581331 7 1 0 -3.502791 -1.851065 -0.819133 8 1 0 -1.383809 -2.615997 0.245395 9 6 0 -0.078877 1.790774 0.944217 10 1 0 -2.393204 2.266665 -0.231123 11 1 0 -3.995734 0.546355 -1.067339 12 8 0 1.470623 1.181456 -0.598309 13 16 0 1.971832 -0.159601 -0.619117 14 8 0 3.214875 -0.670924 -0.154746 15 1 0 0.809732 1.609788 1.534910 16 1 0 -0.226022 2.839780 0.720597 17 6 0 0.533229 -1.056829 1.197684 18 1 0 1.194114 -0.454980 1.809847 19 1 0 0.794371 -2.106119 1.229922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860247 2.512559 1.475310 0.000000 5 C 2.432510 2.828565 2.517631 1.466533 0.000000 6 C 1.453832 2.439396 2.871213 2.463017 1.349466 7 H 1.089920 2.134839 3.464566 3.948858 3.391269 8 H 2.131818 1.089560 2.185786 3.485744 3.918067 9 C 4.212424 3.771677 2.477199 1.353780 2.442602 10 H 3.437192 3.919194 3.489676 2.184672 1.090831 11 H 2.182929 3.396269 3.957911 3.463706 2.135678 12 O 4.834935 4.192526 3.046827 2.698836 3.695557 13 S 4.841746 3.925305 2.949560 3.295128 4.410110 14 O 6.005694 4.921458 3.942549 4.478693 5.723544 15 H 4.925715 4.227478 2.782789 2.159220 3.456210 16 H 4.864592 4.648476 3.472640 2.142873 2.697883 17 C 3.683563 2.449094 1.356318 2.482416 3.778596 18 H 4.605610 3.451669 2.157294 2.795423 4.237834 19 H 4.047765 2.703660 2.143899 3.479057 4.657556 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441062 2.491671 0.000000 9 C 3.678397 5.300526 4.648745 0.000000 10 H 2.132425 4.304955 5.008626 2.638940 0.000000 11 H 1.087978 2.460127 4.306494 4.575664 2.495361 12 O 4.622678 5.829218 4.824963 2.269714 4.030094 13 S 5.052195 5.733459 4.247539 3.233169 5.009077 14 O 6.361394 6.852823 5.009124 4.256346 6.331336 15 H 4.610389 6.009731 4.932720 1.082266 3.716068 16 H 4.040845 5.925538 5.597480 1.082622 2.435346 17 C 4.225529 4.581246 2.648187 2.923655 4.653075 18 H 4.935465 5.560711 3.709878 2.722725 4.943861 19 H 4.879224 4.767523 2.444123 4.003743 5.605045 11 12 13 14 15 11 H 0.000000 12 O 5.523078 0.000000 13 S 6.025871 1.431809 0.000000 14 O 7.369361 2.582727 1.422057 0.000000 15 H 5.567323 2.273954 3.020107 3.720389 0.000000 16 H 4.761012 2.714434 3.952427 4.993099 1.802435 17 C 5.311500 3.018976 2.485028 3.028071 2.702040 18 H 6.017923 2.924653 2.567481 2.826612 2.118161 19 H 5.937856 3.822027 2.931602 3.136229 3.728433 16 17 18 19 16 H 0.000000 17 C 3.998454 0.000000 18 H 3.749493 1.083391 0.000000 19 H 5.075680 1.081778 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400232 0.6759819 0.5840425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3951368014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 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) = -0.579753387734E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000793 -0.000146755 -0.000365357 2 6 -0.000086128 -0.000035591 -0.000097008 3 6 -0.000483419 0.000084785 0.000587956 4 6 -0.000762869 0.000226654 0.000694661 5 6 -0.000641644 0.000003866 0.000223531 6 6 -0.000203871 -0.000150659 -0.000289042 7 1 0.000021175 -0.000014658 -0.000061657 8 1 0.000008402 -0.000000851 -0.000027800 9 6 -0.002223113 0.000747608 0.002478052 10 1 -0.000069637 -0.000003602 0.000013367 11 1 0.000000839 -0.000027440 -0.000061491 12 8 0.002586071 0.000102844 -0.002864072 13 16 0.003774203 0.000574273 -0.003351647 14 8 0.000397772 -0.001277783 -0.000286173 15 1 -0.000126703 0.000078781 0.000011174 16 1 -0.000331761 0.000022004 0.000434304 17 6 -0.001606291 -0.000182704 0.002592617 18 1 -0.000085404 0.000013451 0.000064482 19 1 -0.000168414 -0.000014224 0.000304102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774203 RMS 0.001080232 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011743891 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34605 # 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 -2.765171 -1.145017 -0.441613 2 6 0 -1.618008 -1.557363 0.137277 3 6 0 -0.640070 -0.607875 0.684320 4 6 0 -0.950113 0.830473 0.554516 5 6 0 -2.198444 1.199373 -0.122863 6 6 0 -3.062896 0.271560 -0.582996 7 1 0 -3.501177 -1.852228 -0.823685 8 1 0 -1.383156 -2.616022 0.243579 9 6 0 -0.092131 1.794430 0.958285 10 1 0 -2.398214 2.266421 -0.229835 11 1 0 -3.995895 0.544469 -1.071687 12 8 0 1.481890 1.181592 -0.610517 13 16 0 1.979965 -0.158128 -0.626375 14 8 0 3.216673 -0.676694 -0.155995 15 1 0 0.804419 1.613321 1.536319 16 1 0 -0.248006 2.844786 0.748019 17 6 0 0.523523 -1.057575 1.212489 18 1 0 1.189914 -0.451980 1.814253 19 1 0 0.783601 -2.106828 1.249731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464205 1.468723 0.000000 4 C 2.861690 2.514346 1.477099 0.000000 5 C 2.432888 2.829164 2.519170 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463771 1.349013 7 H 1.089877 2.134647 3.465318 3.950221 3.391244 8 H 2.131504 1.089594 2.186112 3.487483 3.918700 9 C 4.212507 3.773179 2.479186 1.352175 2.441215 10 H 3.437647 3.919798 3.491178 2.184982 1.090845 11 H 2.183126 3.396122 3.958917 3.464552 2.135416 12 O 4.845531 4.203622 3.062925 2.719417 3.712544 13 S 4.850196 3.935281 2.963912 3.310165 4.422153 14 O 6.006943 4.922979 3.947826 4.487592 5.730987 15 H 4.925710 4.228322 2.783192 2.157585 3.455636 16 H 4.865169 4.650680 3.475433 2.141928 2.696299 17 C 3.682283 2.447861 1.354674 2.483800 3.779694 18 H 4.605642 3.452325 2.156361 2.794878 4.237966 19 H 4.047161 2.703182 2.143219 3.480923 4.659138 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441350 2.491676 0.000000 9 C 3.676973 5.300484 4.650768 0.000000 10 H 2.132134 4.304934 5.009263 2.636745 0.000000 11 H 1.088019 2.459758 4.306395 4.574120 2.495280 12 O 4.635084 5.837848 4.833202 2.305266 4.046848 13 S 5.061320 5.740368 4.255425 3.258406 5.020372 14 O 6.365100 6.852532 5.007901 4.277412 6.339900 15 H 4.609549 6.009809 4.933964 1.082000 3.715198 16 H 4.039393 5.925818 5.600308 1.082476 2.431891 17 C 4.225254 4.579923 2.646312 2.928752 4.654653 18 H 4.935252 5.561093 3.710901 2.724459 4.943952 19 H 4.879668 4.766886 2.442633 4.008948 5.606993 11 12 13 14 15 11 H 0.000000 12 O 5.533962 0.000000 13 S 6.033478 1.429398 0.000000 14 O 7.372304 2.582496 1.421131 0.000000 15 H 5.566611 2.292217 3.032686 3.731898 0.000000 16 H 4.759145 2.757603 3.983755 5.022157 1.801533 17 C 5.311229 3.042316 2.512300 3.044811 2.705079 18 H 6.017822 2.938250 2.582091 2.835511 2.119274 19 H 5.938177 3.842113 2.957785 3.152965 3.731229 16 17 18 19 16 H 0.000000 17 C 4.004923 0.000000 18 H 3.751417 1.083025 0.000000 19 H 5.082756 1.081646 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261520 0.6726981 0.5823247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9962330643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 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) = -0.634732824670E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 0.000021476 -0.000152348 -0.000406789 2 6 -0.000087743 -0.000015454 -0.000079382 3 6 -0.000516654 0.000110356 0.000622046 4 6 -0.000804044 0.000220057 0.000722335 5 6 -0.000689376 -0.000013992 0.000273584 6 6 -0.000217915 -0.000165207 -0.000294662 7 1 0.000027276 -0.000016363 -0.000069686 8 1 0.000010515 0.000001629 -0.000025662 9 6 -0.002121974 0.000654066 0.002347499 10 1 -0.000075973 -0.000005148 0.000022527 11 1 0.000000103 -0.000028503 -0.000062187 12 8 0.002514855 0.000141952 -0.002749304 13 16 0.003796091 0.000583564 -0.003306089 14 8 0.000388437 -0.001355633 -0.000298872 15 1 -0.000124477 0.000070054 0.000034180 16 1 -0.000308905 0.000012129 0.000404721 17 6 -0.001559502 -0.000062394 0.002491528 18 1 -0.000089132 0.000023622 0.000077742 19 1 -0.000163057 -0.000002385 0.000296471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796091 RMS 0.001059402 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= -0.0000080058 Current lowest Hessian eigenvalue = 0.0000445956 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883787 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61529 # 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 -2.764848 -1.146099 -0.444109 2 6 0 -1.618729 -1.557442 0.136734 3 6 0 -0.642881 -0.607380 0.688274 4 6 0 -0.954698 0.832169 0.559017 5 6 0 -2.202886 1.199211 -0.121203 6 6 0 -3.064196 0.270706 -0.584744 7 1 0 -3.499108 -1.853554 -0.828959 8 1 0 -1.382351 -2.615907 0.241860 9 6 0 -0.105002 1.797728 0.971991 10 1 0 -2.403825 2.266079 -0.227876 11 1 0 -3.996131 0.542436 -1.076195 12 8 0 1.493156 1.181969 -0.622552 13 16 0 1.988371 -0.156632 -0.633726 14 8 0 3.218474 -0.682962 -0.157335 15 1 0 0.798277 1.616667 1.539036 16 1 0 -0.269124 2.849142 0.774374 17 6 0 0.513965 -1.057653 1.227119 18 1 0 1.185000 -0.448552 1.819500 19 1 0 0.772924 -2.106855 1.269611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862944 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520445 1.468126 0.000000 6 C 1.454897 2.439678 2.873043 2.464429 1.348646 7 H 1.089835 2.134495 3.465974 3.951406 3.391237 8 H 2.131241 1.089622 2.186385 3.488940 3.919212 9 C 4.212628 3.774412 2.480798 1.350865 2.440166 10 H 3.438031 3.920284 3.492424 2.185238 1.090854 11 H 2.183287 3.395986 3.959762 3.465282 2.135202 12 O 4.856165 4.214821 3.079398 2.740522 3.729930 13 S 4.858815 3.945510 2.978984 3.325962 4.434820 14 O 6.008068 4.924402 3.953585 4.497127 5.738905 15 H 4.925606 4.228869 2.783364 2.156106 3.455089 16 H 4.865726 4.652527 3.477738 2.141161 2.695138 17 C 3.681228 2.446858 1.353289 2.484906 3.780567 18 H 4.605626 3.452859 2.155469 2.794167 4.237832 19 H 4.046692 2.702826 2.142634 3.482453 4.660459 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441572 2.491686 0.000000 9 C 3.675873 5.300494 4.652406 0.000000 10 H 2.131890 4.304919 5.009775 2.635075 0.000000 11 H 1.088055 2.459457 4.306304 4.572932 2.495201 12 O 4.647719 5.846341 4.841447 2.340051 4.064176 13 S 5.070843 5.747180 4.263384 3.283300 5.032457 14 O 6.368996 6.851808 5.006318 4.298220 6.349179 15 H 4.608768 6.009771 4.934823 1.081774 3.714454 16 H 4.038312 5.926114 5.602643 1.082340 2.429283 17 C 4.224999 4.578828 2.644788 2.932816 4.655932 18 H 4.934915 5.561405 3.711827 2.725463 4.943746 19 H 4.880053 4.766383 2.441437 4.013116 5.608632 11 12 13 14 15 11 H 0.000000 12 O 5.545004 0.000000 13 S 6.041418 1.427311 0.000000 14 O 7.375394 2.582851 1.420256 0.000000 15 H 5.565945 2.311770 3.046606 3.744773 0.000000 16 H 4.757739 2.799376 4.014189 5.050464 1.800846 17 C 5.310980 3.065290 2.539381 3.061286 2.707418 18 H 6.017576 2.952487 2.597872 2.845671 2.119750 19 H 5.938470 3.862044 2.983852 3.169284 3.733342 16 17 18 19 16 H 0.000000 17 C 4.010144 0.000000 18 H 3.752539 1.082685 0.000000 19 H 5.088520 1.081522 1.795036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125592 0.6693446 0.5805748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981631603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 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) = -0.687619826039E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043754 -0.000153904 -0.000437731 2 6 -0.000085647 0.000001172 -0.000058887 3 6 -0.000540083 0.000131032 0.000641718 4 6 -0.000828351 0.000207931 0.000732170 5 6 -0.000719296 -0.000028050 0.000314502 6 6 -0.000225430 -0.000175138 -0.000290893 7 1 0.000032933 -0.000017261 -0.000075856 8 1 0.000012096 0.000003672 -0.000022664 9 6 -0.001980124 0.000560708 0.002170063 10 1 -0.000080694 -0.000006430 0.000030900 11 1 -0.000000789 -0.000029011 -0.000060734 12 8 0.002404406 0.000170861 -0.002574482 13 16 0.003718962 0.000573064 -0.003175390 14 8 0.000363545 -0.001390834 -0.000306263 15 1 -0.000120778 0.000060756 0.000052420 16 1 -0.000279632 0.000005347 0.000364958 17 6 -0.001472256 0.000045971 0.002330966 18 1 -0.000090406 0.000031850 0.000085991 19 1 -0.000152212 0.000008264 0.000279213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718962 RMS 0.001015285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542647 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88452 # 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 -2.764391 -1.147215 -0.446931 2 6 0 -1.619435 -1.557432 0.136313 3 6 0 -0.646063 -0.606683 0.692515 4 6 0 -0.959741 0.833794 0.563783 5 6 0 -2.207691 1.198983 -0.119186 6 6 0 -3.065622 0.269706 -0.586559 7 1 0 -3.496556 -1.855035 -0.834975 8 1 0 -1.381404 -2.615666 0.240272 9 6 0 -0.117542 1.800717 0.985308 10 1 0 -2.410072 2.265646 -0.225219 11 1 0 -3.996457 0.540246 -1.080814 12 8 0 1.504491 1.182552 -0.634388 13 16 0 1.997014 -0.155119 -0.641140 14 8 0 3.220253 -0.689698 -0.158772 15 1 0 0.791390 1.619808 1.542928 16 1 0 -0.289275 2.852922 0.799421 17 6 0 0.504572 -1.057096 1.241501 18 1 0 1.179468 -0.444678 1.825449 19 1 0 0.762496 -2.106205 1.289282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469945 0.000000 4 C 2.864035 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468738 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 1.089795 2.134373 3.466542 3.952436 3.391247 8 H 2.131021 1.089645 2.186610 3.490162 3.919632 9 C 4.212768 3.775399 2.482063 1.349786 2.439409 10 H 3.438360 3.920681 3.493457 2.185449 1.090858 11 H 2.183420 3.395863 3.960465 3.465908 2.135029 12 O 4.866858 4.226158 3.096275 2.762188 3.747799 13 S 4.867539 3.955960 2.994729 3.342482 4.448097 14 O 6.009020 4.925711 3.959796 4.507268 5.747283 15 H 4.925397 4.229125 2.783296 2.154763 3.454592 16 H 4.866280 4.654058 3.479597 2.140544 2.694378 17 C 3.680359 2.446055 1.352116 2.485755 3.781235 18 H 4.605571 3.453297 2.154611 2.793296 4.237461 19 H 4.046359 2.702607 2.142133 3.483682 4.661551 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491703 0.000000 9 C 3.675043 5.300536 4.653693 0.000000 10 H 2.131687 4.304912 5.010195 2.633862 0.000000 11 H 1.088087 2.459209 4.306223 4.572049 2.495128 12 O 4.660634 5.854711 4.849730 2.374139 4.082195 13 S 5.080722 5.753833 4.271403 3.307865 5.045344 14 O 6.373044 6.850605 5.004382 4.318791 6.359170 15 H 4.608040 6.009612 4.935300 1.081585 3.713867 16 H 4.037580 5.926446 5.604538 1.082211 2.427460 17 C 4.224748 4.577935 2.643578 2.935942 4.656934 18 H 4.934462 5.561669 3.712686 2.725778 4.943267 19 H 4.880391 4.766033 2.440548 4.016329 5.609989 11 12 13 14 15 11 H 0.000000 12 O 5.556283 0.000000 13 S 6.049673 1.425479 0.000000 14 O 7.378607 2.583674 1.419425 0.000000 15 H 5.565335 2.332469 3.061706 3.758853 0.000000 16 H 4.756780 2.839637 4.043593 5.077900 1.800336 17 C 5.310736 3.087851 2.566180 3.077445 2.709047 18 H 6.017195 2.967206 2.614629 2.856916 2.119557 19 H 5.938745 3.881622 3.009535 3.184953 3.734748 16 17 18 19 16 H 0.000000 17 C 4.014208 0.000000 18 H 3.752879 1.082375 0.000000 19 H 5.093046 1.081405 1.794996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992615 0.6659337 0.5787936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018865405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737561141307E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-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 0.000065658 -0.000152652 -0.000457748 2 6 -0.000081516 0.000013973 -0.000038220 3 6 -0.000553130 0.000146093 0.000648846 4 6 -0.000837393 0.000193779 0.000728478 5 6 -0.000734716 -0.000038833 0.000345521 6 6 -0.000227423 -0.000180648 -0.000280196 7 1 0.000037889 -0.000017427 -0.000080041 8 1 0.000013168 0.000005259 -0.000019278 9 6 -0.001823066 0.000477330 0.001972279 10 1 -0.000083903 -0.000007531 0.000037996 11 1 -0.000001695 -0.000029075 -0.000057847 12 8 0.002278084 0.000190877 -0.002369430 13 16 0.003574227 0.000546707 -0.002993501 14 8 0.000329339 -0.001391446 -0.000309188 15 1 -0.000115860 0.000052092 0.000065479 16 1 -0.000248763 0.000001652 0.000321406 17 6 -0.001363162 0.000135001 0.002139245 18 1 -0.000089524 0.000037969 0.000090060 19 1 -0.000138214 0.000016883 0.000256137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574227 RMS 0.000957940 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007516484 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15377 # 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 -2.763782 -1.148369 -0.450069 2 6 0 -1.620126 -1.557348 0.136019 3 6 0 -0.649594 -0.605802 0.697048 4 6 0 -0.965225 0.835369 0.568813 5 6 0 -2.212865 1.198695 -0.116821 6 6 0 -3.067170 0.268567 -0.588426 7 1 0 -3.493510 -1.856659 -0.841723 8 1 0 -1.380325 -2.615314 0.238837 9 6 0 -0.129803 1.803458 0.998217 10 1 0 -2.416973 2.265127 -0.221858 11 1 0 -3.996886 0.537892 -1.085505 12 8 0 1.515963 1.183317 -0.645996 13 16 0 2.005854 -0.153603 -0.648589 14 8 0 3.221987 -0.696863 -0.160311 15 1 0 0.783843 1.622773 1.547843 16 1 0 -0.308451 2.856220 0.823018 17 6 0 0.495363 -1.055956 1.255572 18 1 0 1.173412 -0.440376 1.831977 19 1 0 0.752438 -2.104912 1.308506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864986 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522382 1.469254 0.000000 6 C 1.455643 2.439820 2.874306 2.465489 1.348104 7 H 1.089757 2.134276 3.467033 3.953335 3.391272 8 H 2.130839 1.089664 2.186793 3.491190 3.919985 9 C 4.212915 3.776170 2.483026 1.348893 2.438892 10 H 3.438649 3.921015 3.494317 2.185622 1.090857 11 H 2.183529 3.395753 3.961047 3.466443 2.134886 12 O 4.877639 4.237670 3.113576 2.784443 3.766221 13 S 4.876310 3.966591 3.011084 3.359679 4.461959 14 O 6.009763 4.926896 3.966421 4.517975 5.756097 15 H 4.925091 4.229123 2.783009 2.153542 3.454158 16 H 4.866840 4.655324 3.481069 2.140049 2.693970 17 C 3.679644 2.445422 1.351117 2.486376 3.781721 18 H 4.605484 3.453658 2.153782 2.792288 4.236890 19 H 4.046155 2.702520 2.141707 3.484647 4.662446 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491730 0.000000 9 C 3.674431 5.300600 4.654676 0.000000 10 H 2.131520 4.304914 5.010547 2.633034 0.000000 11 H 1.088115 2.459002 4.306156 4.571420 2.495065 12 O 4.673883 5.862984 4.858087 2.407604 4.100999 13 S 5.090915 5.760270 4.279457 3.332129 5.059026 14 O 6.377211 6.848894 5.002104 4.339157 6.369854 15 H 4.607365 6.009345 4.935433 1.081428 3.713447 16 H 4.037158 5.926819 5.606056 1.082090 2.426318 17 C 4.224492 4.577214 2.642641 2.938250 4.657692 18 H 4.933911 5.561896 3.713491 2.725494 4.942555 19 H 4.880693 4.765836 2.439955 4.018705 5.611099 11 12 13 14 15 11 H 0.000000 12 O 5.567876 0.000000 13 S 6.058213 1.423851 0.000000 14 O 7.381919 2.584856 1.418635 0.000000 15 H 5.564787 2.354156 3.077845 3.773996 0.000000 16 H 4.756222 2.878384 4.071936 5.104442 1.799964 17 C 5.310489 3.109972 2.592615 3.093242 2.710024 18 H 6.016700 2.982293 2.632186 2.869086 2.118745 19 H 5.939005 3.900705 3.034614 3.199797 3.735493 16 17 18 19 16 H 0.000000 17 C 4.017255 0.000000 18 H 3.752528 1.082095 0.000000 19 H 5.096471 1.081295 1.794971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862649 0.6624775 0.5769813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8080087400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784151086742E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085397 -0.000149371 -0.000466891 2 6 -0.000076183 0.000023458 -0.000019339 3 6 -0.000555916 0.000155918 0.000644489 4 6 -0.000833122 0.000179463 0.000714222 5 6 -0.000738256 -0.000047111 0.000366822 6 6 -0.000225121 -0.000182355 -0.000264606 7 1 0.000041943 -0.000016979 -0.000082157 8 1 0.000013815 0.000006444 -0.000015874 9 6 -0.001666344 0.000408310 0.001771725 10 1 -0.000085711 -0.000008540 0.000043568 11 1 -0.000002517 -0.000028785 -0.000054089 12 8 0.002149425 0.000203968 -0.002154147 13 16 0.003386321 0.000508131 -0.002785045 14 8 0.000290567 -0.001365284 -0.000308218 15 1 -0.000110161 0.000044791 0.000073669 16 1 -0.000219353 0.000000390 0.000278464 17 6 -0.001244970 0.000202370 0.001936174 18 1 -0.000086892 0.000041996 0.000090919 19 1 -0.000122920 0.000023187 0.000230315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386321 RMS 0.000894216 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713311 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42301 # 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 -2.763014 -1.149562 -0.453500 2 6 0 -1.620798 -1.557199 0.135847 3 6 0 -0.653444 -0.604753 0.701859 4 6 0 -0.971125 0.836914 0.574099 5 6 0 -2.218407 1.198350 -0.114117 6 6 0 -3.068832 0.267299 -0.590324 7 1 0 -3.489979 -1.858414 -0.849157 8 1 0 -1.379120 -2.614861 0.237566 9 6 0 -0.141843 1.806022 1.010704 10 1 0 -2.424530 2.264521 -0.217810 11 1 0 -3.997424 0.535371 -1.090230 12 8 0 1.527638 1.184247 -0.657351 13 16 0 2.014850 -0.152100 -0.656048 14 8 0 3.223656 -0.704414 -0.161951 15 1 0 0.775712 1.625622 1.553620 16 1 0 -0.326722 2.859144 0.845112 17 6 0 0.486357 -1.054296 1.269280 18 1 0 1.166919 -0.435693 1.838978 19 1 0 0.742835 -2.103035 1.327096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865818 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523115 1.469691 0.000000 6 C 1.455933 2.439861 2.874772 2.465911 1.347906 7 H 1.089721 2.134198 3.467455 3.954121 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920288 9 C 4.213064 3.776763 2.483738 1.348148 2.438567 10 H 3.438908 3.921302 3.495035 2.185764 1.090853 11 H 2.183619 3.395654 3.961523 3.466901 2.134769 12 O 4.888550 4.249393 3.131308 2.807299 3.785255 13 S 4.885074 3.977353 3.027969 3.377493 4.476368 14 O 6.010273 4.927947 3.973412 4.529200 5.765315 15 H 4.924710 4.228912 2.782545 2.152432 3.453789 16 H 4.867406 4.656370 3.482220 2.139654 2.693851 17 C 3.679057 2.444930 1.350260 2.486807 3.782057 18 H 4.605371 3.453954 2.152985 2.791179 4.236167 19 H 4.046062 2.702549 2.141347 3.485393 4.663174 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 C 3.673993 5.300678 4.655406 0.000000 10 H 2.131382 4.304925 5.010850 2.632513 0.000000 11 H 1.088141 2.458826 4.306103 4.570994 2.495010 12 O 4.687518 5.871206 4.866554 2.440528 4.120657 13 S 5.101376 5.766449 4.287514 3.356132 5.073480 14 O 6.381468 6.846668 4.999497 4.359357 6.381199 15 H 4.606740 6.008990 4.935281 1.081299 3.713179 16 H 4.036992 5.927233 5.607262 1.081975 2.425732 17 C 4.224229 4.576639 2.641932 2.939883 4.658245 18 H 4.933284 5.562095 3.714244 2.724735 4.941663 19 H 4.880962 4.765777 2.439618 4.020383 5.611994 11 12 13 14 15 11 H 0.000000 12 O 5.579851 0.000000 13 S 6.067007 1.422393 0.000000 14 O 7.385308 2.586299 1.417884 0.000000 15 H 5.564299 2.376678 3.094898 3.790077 0.000000 16 H 4.755998 2.915704 4.099272 5.130138 1.799701 17 C 5.310238 3.131653 2.618613 3.108641 2.710450 18 H 6.016117 2.997663 2.650389 2.882030 2.117426 19 H 5.939252 3.919205 3.058926 3.213701 3.735677 16 17 18 19 16 H 0.000000 17 C 4.019457 0.000000 18 H 3.751625 1.081846 0.000000 19 H 5.098969 1.081192 1.794965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735688 0.6589881 0.5751376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4168800356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 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) = -0.827274429497E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101663 -0.000144604 -0.000465655 2 6 -0.000069974 0.000030388 -0.000003613 3 6 -0.000549139 0.000161372 0.000629703 4 6 -0.000817722 0.000165944 0.000691602 5 6 -0.000732129 -0.000053566 0.000378986 6 6 -0.000219814 -0.000181033 -0.000245682 7 1 0.000044975 -0.000016062 -0.000082247 8 1 0.000014160 0.000007308 -0.000012743 9 6 -0.001518798 0.000354243 0.001579675 10 1 -0.000086249 -0.000009515 0.000047534 11 1 -0.000003221 -0.000028219 -0.000049863 12 8 0.002025598 0.000211889 -0.001941680 13 16 0.003174105 0.000461086 -0.002567339 14 8 0.000250594 -0.001319622 -0.000303845 15 1 -0.000104118 0.000039128 0.000077750 16 1 -0.000193025 0.000000706 0.000238818 17 6 -0.001126184 0.000249135 0.001735099 18 1 -0.000083036 0.000044123 0.000089464 19 1 -0.000107685 0.000027299 0.000204033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174105 RMS 0.000828701 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097966 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69226 # 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 -2.762088 -1.150794 -0.457187 2 6 0 -1.621444 -1.556993 0.135789 3 6 0 -0.657572 -0.603551 0.706914 4 6 0 -0.977410 0.838443 0.579619 5 6 0 -2.224307 1.197947 -0.111096 6 6 0 -3.070605 0.265909 -0.592235 7 1 0 -3.485987 -1.860288 -0.857198 8 1 0 -1.377792 -2.614317 0.236456 9 6 0 -0.153719 1.808477 1.022771 10 1 0 -2.432727 2.263827 -0.213111 11 1 0 -3.998079 0.532684 -1.094955 12 8 0 1.539575 1.185333 -0.668433 13 16 0 2.023960 -0.150633 -0.663496 14 8 0 3.225246 -0.712308 -0.163689 15 1 0 0.767065 1.628436 1.560104 16 1 0 -0.344210 2.861800 0.865731 17 6 0 0.477568 -1.052185 1.282584 18 1 0 1.160071 -0.430689 1.846362 19 1 0 0.733736 -2.100642 1.344919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866550 2.519897 1.482514 0.000000 5 C 2.434250 2.830917 2.523727 1.470062 0.000000 6 C 1.456183 2.439889 2.875149 2.466274 1.347743 7 H 1.089687 2.134135 3.467819 3.954814 3.391358 8 H 2.130567 1.089694 2.187059 3.492795 3.920553 9 C 4.213212 3.777214 2.484253 1.347522 2.438388 10 H 3.439141 3.921553 3.495637 2.185884 1.090846 11 H 2.183694 3.395566 3.961912 3.467294 2.134671 12 O 4.899635 4.261358 3.149467 2.830757 3.804944 13 S 4.893787 3.988193 3.045287 3.395855 4.491280 14 O 6.010540 4.928852 3.980710 4.540887 5.774900 15 H 4.924278 4.228547 2.781958 2.151426 3.453482 16 H 4.867973 4.657238 3.483113 2.139339 2.693949 17 C 3.678573 2.444549 1.349523 2.487086 3.782271 18 H 4.605238 3.454192 2.152219 2.790010 4.235341 19 H 4.046058 2.702669 2.141044 3.485961 4.663764 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491811 0.000000 9 C 3.673689 5.300767 4.655937 0.000000 10 H 2.131268 4.304942 5.011116 2.632229 0.000000 11 H 1.088165 2.458674 4.306062 4.570724 2.494961 12 O 4.701586 5.879432 4.875161 2.472999 4.141214 13 S 5.112063 5.772345 4.295529 3.379925 5.088666 14 O 6.385789 6.843936 4.996570 4.379435 6.393159 15 H 4.606166 6.008577 4.934917 1.081196 3.713042 16 H 4.037022 5.927677 5.608220 1.081867 2.425567 17 C 4.223962 4.576185 2.641401 2.940989 4.658633 18 H 4.932608 5.562269 3.714940 2.723639 4.940652 19 H 4.881203 4.765831 2.439488 4.021513 5.612712 11 12 13 14 15 11 H 0.000000 12 O 5.592270 0.000000 13 S 6.076021 1.421076 0.000000 14 O 7.388754 2.587913 1.417171 0.000000 15 H 5.563866 2.399894 3.112759 3.806993 0.000000 16 H 4.756031 2.951753 4.125714 5.155091 1.799519 17 C 5.309982 3.152906 2.644117 3.123613 2.710453 18 H 6.015475 3.013261 2.669105 2.895611 2.115749 19 H 5.939483 3.937080 3.082360 3.226607 3.735430 16 17 18 19 16 H 0.000000 17 C 4.020990 0.000000 18 H 3.750330 1.081625 0.000000 19 H 5.100727 1.081096 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611688 0.6554765 0.5732623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0286802349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866996633260E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113703 -0.000138773 -0.000455053 2 6 -0.000062942 0.000035458 0.000008148 3 6 -0.000534048 0.000163421 0.000605889 4 6 -0.000793508 0.000153653 0.000662445 5 6 -0.000718230 -0.000058661 0.000382783 6 6 -0.000212741 -0.000177464 -0.000224553 7 1 0.000046935 -0.000014833 -0.000080483 8 1 0.000014333 0.000007932 -0.000010089 9 6 -0.001384735 0.000313401 0.001402826 10 1 -0.000085659 -0.000010476 0.000049926 11 1 -0.000003827 -0.000027453 -0.000045419 12 8 0.001909784 0.000215952 -0.001740135 13 16 0.002951844 0.000409318 -0.002351998 14 8 0.000211603 -0.001260915 -0.000296580 15 1 -0.000098083 0.000035014 0.000078701 16 1 -0.000170374 0.000001832 0.000203821 17 6 -0.001012251 0.000278319 0.001544466 18 1 -0.000078431 0.000044690 0.000086464 19 1 -0.000093374 0.000029584 0.000178843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951844 RMS 0.000764383 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656683 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96151 # 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 -2.761015 -1.152064 -0.461083 2 6 0 -1.622055 -1.556732 0.135826 3 6 0 -0.661932 -0.602207 0.712167 4 6 0 -0.984042 0.839969 0.585343 5 6 0 -2.230547 1.197488 -0.107787 6 6 0 -3.072489 0.264403 -0.594135 7 1 0 -3.481580 -1.862268 -0.865737 8 1 0 -1.376335 -2.613686 0.235485 9 6 0 -0.165490 1.810887 1.034432 10 1 0 -2.441534 2.263041 -0.207825 11 1 0 -3.998859 0.529832 -1.099641 12 8 0 1.551825 1.186567 -0.679228 13 16 0 2.033146 -0.149220 -0.670917 14 8 0 3.226744 -0.720501 -0.165516 15 1 0 0.757956 1.631295 1.567160 16 1 0 -0.361062 2.864277 0.884963 17 6 0 0.469006 -1.049689 1.295458 18 1 0 1.152936 -0.425425 1.854054 19 1 0 0.725159 -2.097807 1.361892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520576 1.483142 0.000000 5 C 2.434462 2.831138 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875452 2.466588 1.347609 7 H 1.089655 2.134084 3.468132 3.955427 3.391412 8 H 2.130466 1.089706 2.187153 3.493425 3.920785 9 C 4.213359 3.777557 2.484620 1.346994 2.438316 10 H 3.439353 3.921774 3.496143 2.185985 1.090838 11 H 2.183755 3.395486 3.962227 3.467633 2.134588 12 O 4.910944 4.273584 3.168030 2.854802 3.825311 13 S 4.902418 3.999052 3.062934 3.414690 4.506641 14 O 6.010562 4.929598 3.988248 4.552974 5.784810 15 H 4.923821 4.228084 2.781300 2.150517 3.453228 16 H 4.868532 4.657965 3.483805 2.139089 2.694200 17 C 3.678172 2.444253 1.348885 2.487251 3.782392 18 H 4.605092 3.454379 2.151489 2.788822 4.234456 19 H 4.046118 2.702852 2.140790 3.486391 4.664238 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 C 3.673485 5.300864 4.656319 0.000000 10 H 2.131172 4.304964 5.011351 2.632114 0.000000 11 H 1.088187 2.458542 4.306030 4.570568 2.494917 12 O 4.716133 5.887728 4.883927 2.505111 4.162684 13 S 5.122938 5.777949 4.303454 3.403563 5.104530 14 O 6.390155 6.840727 4.993323 4.399438 6.405676 15 H 4.605638 6.008131 4.934412 1.081113 3.713006 16 H 4.037192 5.928137 5.608982 1.081767 2.425703 17 C 4.223693 4.575825 2.641005 2.941703 4.658893 18 H 4.931907 5.562420 3.715570 2.722338 4.939576 19 H 4.881414 4.765969 2.439508 4.022235 5.613283 11 12 13 14 15 11 H 0.000000 12 O 5.605189 0.000000 13 S 6.085228 1.419882 0.000000 14 O 7.392243 2.589625 1.416498 0.000000 15 H 5.563483 2.423689 3.131347 3.824660 0.000000 16 H 4.756244 2.986728 4.151405 5.179430 1.799400 17 C 5.309727 3.173756 2.669085 3.138141 2.710165 18 H 6.014800 3.029051 2.688222 2.909710 2.113863 19 H 5.939695 3.954322 3.104857 3.238499 3.734891 16 17 18 19 16 H 0.000000 17 C 4.022021 0.000000 18 H 3.748796 1.081432 0.000000 19 H 5.101923 1.081008 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490594 0.6519528 0.5713554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6434900835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 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) = -0.903488570685E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121282 -0.000132239 -0.000436555 2 6 -0.000055080 0.000039178 0.000015690 3 6 -0.000512286 0.000162944 0.000574846 4 6 -0.000762752 0.000142717 0.000628398 5 6 -0.000698197 -0.000062649 0.000379113 6 6 -0.000204963 -0.000172361 -0.000202041 7 1 0.000047842 -0.000013441 -0.000077157 8 1 0.000014447 0.000008385 -0.000008033 9 6 -0.001265510 0.000282975 0.001244544 10 1 -0.000084092 -0.000011406 0.000050849 11 1 -0.000004379 -0.000026556 -0.000040913 12 8 0.001802823 0.000217042 -0.001554109 13 16 0.002729986 0.000356279 -0.002146315 14 8 0.000174818 -0.001194565 -0.000286984 15 1 -0.000092301 0.000032146 0.000077514 16 1 -0.000151342 0.000003204 0.000173886 17 6 -0.000906365 0.000293753 0.001369062 18 1 -0.000073478 0.000044096 0.000082527 19 1 -0.000080451 0.000030500 0.000155677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729986 RMS 0.000703109 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378156 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.23077 # 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 -2.759811 -1.153367 -0.465129 2 6 0 -1.622616 -1.556420 0.135934 3 6 0 -0.666476 -0.600733 0.717563 4 6 0 -0.990981 0.841499 0.591231 5 6 0 -2.237101 1.196971 -0.104227 6 6 0 -3.074485 0.262788 -0.595997 7 1 0 -3.476813 -1.864343 -0.874646 8 1 0 -1.374734 -2.612972 0.234618 9 6 0 -0.177212 1.813303 1.045718 10 1 0 -2.450905 2.262159 -0.202033 11 1 0 -3.999777 0.526819 -1.104246 12 8 0 1.564428 1.187944 -0.689727 13 16 0 2.042374 -0.147878 -0.678297 14 8 0 3.228137 -0.728952 -0.167424 15 1 0 0.748425 1.634270 1.574684 16 1 0 -0.377435 2.866652 0.902939 17 6 0 0.460675 -1.046868 1.307891 18 1 0 1.145571 -0.419960 1.861998 19 1 0 0.717103 -2.094597 1.377983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521166 1.483677 0.000000 5 C 2.434659 2.831331 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 1.089625 2.134042 3.468405 3.955974 3.391471 8 H 2.130382 1.089718 2.187229 3.493967 3.920989 9 C 4.213503 3.777822 2.484881 1.346544 2.438315 10 H 3.439544 3.921968 3.496569 2.186074 1.090828 11 H 2.183807 3.395413 3.962481 3.467927 2.134518 12 O 4.922522 4.286082 3.186968 2.879408 3.846364 13 S 4.910950 4.009877 3.080807 3.433921 4.522398 14 O 6.010348 4.930166 3.995955 4.565395 5.794998 15 H 4.923361 4.227569 2.780619 2.149698 3.453019 16 H 4.869074 4.658577 3.484346 2.138889 2.694546 17 C 3.677836 2.444019 1.348330 2.487336 3.782444 18 H 4.604934 3.454519 2.150797 2.787649 4.233554 19 H 4.046221 2.703072 2.140578 3.486716 4.664620 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 C 3.673352 5.300966 4.656592 0.000000 10 H 2.131091 4.304988 5.011558 2.632116 0.000000 11 H 1.088207 2.458427 4.306007 4.570491 2.494874 12 O 4.731196 5.896164 4.892857 2.536958 4.185054 13 S 5.133972 5.783272 4.311233 3.427101 5.121002 14 O 6.394550 6.837078 4.989749 4.419409 6.418681 15 H 4.605156 6.007674 4.933826 1.081047 3.713042 16 H 4.037449 5.928597 5.609593 1.081674 2.426036 17 C 4.223428 4.575538 2.640705 2.942144 4.659059 18 H 4.931203 5.562544 3.716128 2.720943 4.938484 19 H 4.881597 4.766159 2.439626 4.022670 5.613737 11 12 13 14 15 11 H 0.000000 12 O 5.618655 0.000000 13 S 6.094607 1.418796 0.000000 14 O 7.395765 2.591374 1.415864 0.000000 15 H 5.563141 2.447984 3.150599 3.843010 0.000000 16 H 4.756571 3.020841 4.176503 5.203287 1.799325 17 C 5.309476 3.194234 2.693492 3.152217 2.709700 18 H 6.014117 3.045012 2.707652 2.924228 2.111903 19 H 5.939885 3.970951 3.126395 3.249394 3.734182 16 17 18 19 16 H 0.000000 17 C 4.022692 0.000000 18 H 3.747154 1.081263 0.000000 19 H 5.102712 1.080927 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372355 0.6484254 0.5694174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2613494415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936976202553E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124596 -0.000125308 -0.000411931 2 6 -0.000046438 0.000041889 0.000019248 3 6 -0.000485676 0.000160641 0.000538607 4 6 -0.000727542 0.000133103 0.000591061 5 6 -0.000673423 -0.000065642 0.000369038 6 6 -0.000197262 -0.000166332 -0.000178824 7 1 0.000047776 -0.000012016 -0.000072636 8 1 0.000014574 0.000008719 -0.000006606 9 6 -0.001160736 0.000259969 0.001105818 10 1 -0.000081709 -0.000012263 0.000050474 11 1 -0.000004930 -0.000025589 -0.000036444 12 8 0.001704294 0.000215833 -0.001385751 13 16 0.002515750 0.000304810 -0.001954459 14 8 0.000140842 -0.001124856 -0.000275615 15 1 -0.000086913 0.000030151 0.000075040 16 1 -0.000135524 0.000004470 0.000148829 17 6 -0.000810093 0.000299213 0.001211078 18 1 -0.000068496 0.000042721 0.000078085 19 1 -0.000069089 0.000030486 0.000134988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515750 RMS 0.000645920 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243589 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.50002 # 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 -2.758501 -1.154703 -0.469267 2 6 0 -1.623111 -1.556058 0.136082 3 6 0 -0.671155 -0.599137 0.723044 4 6 0 -0.998187 0.843041 0.597240 5 6 0 -2.243939 1.196396 -0.100463 6 6 0 -3.076598 0.261070 -0.597794 7 1 0 -3.471751 -1.866505 -0.883790 8 1 0 -1.372973 -2.612177 0.233807 9 6 0 -0.188934 1.815761 1.056668 10 1 0 -2.460779 2.261180 -0.195835 11 1 0 -4.000849 0.523650 -1.108724 12 8 0 1.577411 1.189457 -0.699932 13 16 0 2.051617 -0.146619 -0.685626 14 8 0 3.229417 -0.737626 -0.169400 15 1 0 0.738498 1.637409 1.582606 16 1 0 -0.393472 2.868979 0.919811 17 6 0 0.452576 -1.043771 1.319883 18 1 0 1.138022 -0.414338 1.870147 19 1 0 0.709552 -2.091069 1.393191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 1.089595 2.134007 3.468642 3.956464 3.391531 8 H 2.130312 1.089728 2.187289 3.494436 3.921166 9 C 4.213645 3.778029 2.485070 1.346160 2.438362 10 H 3.439718 3.922138 3.496928 2.186152 1.090817 11 H 2.183850 3.395344 3.962686 3.468184 2.134457 12 O 4.934412 4.298851 3.206240 2.904541 3.868090 13 S 4.919378 4.020616 3.098808 3.453473 4.538491 14 O 6.009911 4.930535 4.003760 4.578087 5.805412 15 H 4.922913 4.227039 2.779947 2.148962 3.452846 16 H 4.869591 4.659098 3.484774 2.138727 2.694943 17 C 3.677550 2.443829 1.347846 2.487365 3.782449 18 H 4.604768 3.454615 2.150144 2.786518 4.232662 19 H 4.046346 2.703308 2.140400 3.486963 4.664926 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 C 3.673270 5.301070 4.656789 0.000000 10 H 2.131020 4.305012 5.011739 2.632194 0.000000 11 H 1.088226 2.458328 4.305988 4.570467 2.494833 12 O 4.746803 5.904807 4.901944 2.568632 4.208287 13 S 5.145145 5.788340 4.318814 3.450593 5.138007 14 O 6.398964 6.833035 4.985830 4.439386 6.432097 15 H 4.604716 6.007222 4.933209 1.080995 3.713128 16 H 4.037757 5.929046 5.610089 1.081589 2.426488 17 C 4.223170 4.575305 2.640471 2.942403 4.659156 18 H 4.930510 5.562640 3.716612 2.719540 4.937413 19 H 4.881752 4.766379 2.439802 4.022915 5.614096 11 12 13 14 15 11 H 0.000000 12 O 5.632707 0.000000 13 S 6.104147 1.417806 0.000000 14 O 7.399316 2.593114 1.415270 0.000000 15 H 5.562834 2.472734 3.170475 3.861994 0.000000 16 H 4.756962 3.054299 4.201157 5.226788 1.799283 17 C 5.309231 3.214375 2.717329 3.165838 2.709151 18 H 6.013442 3.061131 2.727325 2.939081 2.109968 19 H 5.940051 3.987003 3.146984 3.259328 3.733399 16 17 18 19 16 H 0.000000 17 C 4.023117 0.000000 18 H 3.745502 1.081116 0.000000 19 H 5.103218 1.080854 1.795133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256926 0.6449015 0.5674494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8822947820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967707993016E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124141 -0.000118230 -0.000383061 2 6 -0.000037223 0.000043790 0.000019467 3 6 -0.000455993 0.000157052 0.000499257 4 6 -0.000689678 0.000124654 0.000551905 5 6 -0.000645129 -0.000067690 0.000353780 6 6 -0.000190091 -0.000159861 -0.000155556 7 1 0.000046867 -0.000010650 -0.000067319 8 1 0.000014752 0.000008973 -0.000005762 9 6 -0.001069053 0.000241816 0.000986022 10 1 -0.000078671 -0.000012997 0.000049017 11 1 -0.000005509 -0.000024595 -0.000032092 12 8 0.001613285 0.000212749 -0.001235542 13 16 0.002313768 0.000257051 -0.001778405 14 8 0.000109772 -0.001054882 -0.000263043 15 1 -0.000081984 0.000028687 0.000071928 16 1 -0.000122395 0.000005458 0.000128155 17 6 -0.000723905 0.000297884 0.001070875 18 1 -0.000063688 0.000040890 0.000073482 19 1 -0.000059267 0.000029902 0.000116890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313768 RMS 0.000593299 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229899 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76929 # 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 -2.757109 -1.156068 -0.473435 2 6 0 -1.623527 -1.555647 0.136242 3 6 0 -0.675924 -0.597427 0.728552 4 6 0 -1.005619 0.844599 0.603328 5 6 0 -2.251026 1.195763 -0.096545 6 6 0 -3.078835 0.259254 -0.599498 7 1 0 -3.466465 -1.868744 -0.893036 8 1 0 -1.371028 -2.611304 0.232998 9 6 0 -0.200697 1.818283 1.067330 10 1 0 -2.471089 2.260102 -0.189340 11 1 0 -4.002092 0.520327 -1.113027 12 8 0 1.590790 1.191102 -0.709846 13 16 0 2.060854 -0.145449 -0.692897 14 8 0 3.230571 -0.746496 -0.171433 15 1 0 0.728189 1.640743 1.590885 16 1 0 -0.409297 2.871296 0.935737 17 6 0 0.444705 -1.040437 1.331441 18 1 0 1.130321 -0.408591 1.878467 19 1 0 0.702483 -2.087271 1.407546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876039 2.467315 1.347323 7 H 1.089567 2.133978 3.468849 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494844 3.921320 9 C 4.213783 3.778197 2.485209 1.345830 2.438439 10 H 3.439874 3.922283 3.497230 2.186223 1.090805 11 H 2.183887 3.395278 3.962850 3.468411 2.134405 12 O 4.946648 4.311882 3.225805 2.930159 3.890464 13 S 4.927706 4.031227 3.116850 3.473276 4.554864 14 O 6.009266 4.930685 4.011595 4.590985 5.816002 15 H 4.922487 4.226519 2.779309 2.148303 3.452702 16 H 4.870077 4.659546 3.485118 2.138596 2.695363 17 C 3.677304 2.443670 1.347421 2.487359 3.782420 18 H 4.604594 3.454673 2.149531 2.785446 4.231800 19 H 4.046481 2.703545 2.140251 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 C 3.673222 5.301173 4.656933 0.000000 10 H 2.130957 4.305035 5.011896 2.632319 0.000000 11 H 1.088244 2.458241 4.305972 4.570476 2.494792 12 O 4.762973 5.913717 4.911172 2.600219 4.232323 13 S 5.156443 5.793190 4.326146 3.474083 5.155458 14 O 6.403388 6.828649 4.981545 4.459398 6.445842 15 H 4.604315 6.006786 4.932593 1.080954 3.713245 16 H 4.038086 5.929474 5.610496 1.081511 2.427003 17 C 4.222920 4.575111 2.640281 2.942547 4.659205 18 H 4.929840 5.562708 3.717023 2.718184 4.936386 19 H 4.881881 4.766608 2.440004 4.023038 5.614379 11 12 13 14 15 11 H 0.000000 12 O 5.647374 0.000000 13 S 6.113843 1.416903 0.000000 14 O 7.402895 2.594813 1.414716 0.000000 15 H 5.562557 2.497924 3.190946 3.881571 0.000000 16 H 4.757380 3.087288 4.225499 5.250036 1.799265 17 C 5.308994 3.234212 2.740599 3.179006 2.708579 18 H 6.012786 3.077404 2.747189 2.954204 2.108123 19 H 5.940192 4.002520 3.166655 3.268346 3.732608 16 17 18 19 16 H 0.000000 17 C 4.023376 0.000000 18 H 3.743905 1.080989 0.000000 19 H 5.103532 1.080787 1.795210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144265 0.6413871 0.5654527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5063805407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995934594977E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120616 -0.000111194 -0.000351771 2 6 -0.000027728 0.000045024 0.000017222 3 6 -0.000424837 0.000152549 0.000458720 4 6 -0.000650634 0.000117179 0.000512304 5 6 -0.000614374 -0.000068840 0.000334658 6 6 -0.000183596 -0.000153305 -0.000132893 7 1 0.000045279 -0.000009406 -0.000061575 8 1 0.000014972 0.000009176 -0.000005391 9 6 -0.000988730 0.000226584 0.000883534 10 1 -0.000075142 -0.000013562 0.000046720 11 1 -0.000006111 -0.000023605 -0.000027939 12 8 0.001528769 0.000208144 -0.001102872 13 16 0.002126582 0.000214359 -0.001618702 14 8 0.000081479 -0.000986720 -0.000249781 15 1 -0.000077522 0.000027492 0.000068609 16 1 -0.000111427 0.000006109 0.000111223 17 6 -0.000647538 0.000292183 0.000947748 18 1 -0.000059188 0.000038830 0.000068904 19 1 -0.000050870 0.000029002 0.000101282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126582 RMS 0.000545352 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307792 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03855 # 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 -2.755664 -1.157461 -0.477579 2 6 0 -1.623848 -1.555188 0.136386 3 6 0 -0.680743 -0.595612 0.734039 4 6 0 -1.013241 0.846176 0.609453 5 6 0 -2.258324 1.195074 -0.092525 6 6 0 -3.081199 0.257345 -0.601086 7 1 0 -3.461020 -1.871054 -0.902262 8 1 0 -1.368881 -2.610352 0.232142 9 6 0 -0.212534 1.820881 1.077752 10 1 0 -2.481762 2.258927 -0.182659 11 1 0 -4.003524 0.516855 -1.117115 12 8 0 1.604571 1.192871 -0.719481 13 16 0 2.070068 -0.144369 -0.700107 14 8 0 3.231589 -0.755536 -0.173511 15 1 0 0.717508 1.644281 1.599505 16 1 0 -0.425008 2.873623 0.950871 17 6 0 0.437055 -1.036900 1.342583 18 1 0 1.122492 -0.402742 1.886934 19 1 0 0.695868 -2.083238 1.421094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435167 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391651 8 H 2.130203 1.089747 2.187376 3.495201 3.921452 9 C 4.213916 3.778336 2.485316 1.345544 2.438533 10 H 3.440015 3.922407 3.497483 2.186289 1.090793 11 H 2.183917 3.395214 3.962981 3.468613 2.134358 12 O 4.959257 4.325162 3.245620 2.956214 3.913444 13 S 4.935946 4.041677 3.134862 3.493268 4.571460 14 O 6.008428 4.930594 4.019399 4.604030 5.826713 15 H 4.922089 4.226023 2.778715 2.147712 3.452583 16 H 4.870531 4.659933 3.485399 2.138488 2.695785 17 C 3.677088 2.443533 1.347046 2.487330 3.782369 18 H 4.604413 3.454698 2.148959 2.784441 4.230980 19 H 4.046616 2.703775 2.140126 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 C 3.673198 5.301274 4.657040 0.000000 10 H 2.130900 4.305057 5.012030 2.632473 0.000000 11 H 1.088262 2.458167 4.305957 4.570507 2.494751 12 O 4.779715 5.922944 4.920519 2.631789 4.257085 13 S 5.167856 5.797866 4.333190 3.497609 5.173272 14 O 6.407812 6.823964 4.976869 4.479461 6.459833 15 H 4.603952 6.006373 4.931998 1.080921 3.713384 16 H 4.038420 5.929877 5.610834 1.081439 2.427546 17 C 4.222680 4.574946 2.640120 2.942620 4.659219 18 H 4.929196 5.562746 3.717367 2.716904 4.935417 19 H 4.881985 4.766836 2.440214 4.023087 5.614602 11 12 13 14 15 11 H 0.000000 12 O 5.662671 0.000000 13 S 6.123694 1.416077 0.000000 14 O 7.406499 2.596451 1.414199 0.000000 15 H 5.562306 2.523559 3.211994 3.901706 0.000000 16 H 4.757804 3.119967 4.249637 5.273114 1.799264 17 C 5.308767 3.253780 2.763319 3.191729 2.708024 18 H 6.012155 3.093829 2.767208 2.969544 2.106402 19 H 5.940309 4.017548 3.185457 3.276498 3.731849 16 17 18 19 16 H 0.000000 17 C 4.023528 0.000000 18 H 3.742397 1.080879 0.000000 19 H 5.103719 1.080728 1.795295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034327 0.6378868 0.5634296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1336860842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 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) = -0.102189672347E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114835 -0.000104367 -0.000319663 2 6 -0.000018381 0.000045676 0.000013481 3 6 -0.000393480 0.000147409 0.000418634 4 6 -0.000611538 0.000110482 0.000473397 5 6 -0.000582105 -0.000069167 0.000313022 6 6 -0.000177669 -0.000146858 -0.000111518 7 1 0.000043185 -0.000008313 -0.000055718 8 1 0.000015201 0.000009342 -0.000005352 9 6 -0.000917984 0.000212976 0.000796227 10 1 -0.000071283 -0.000013931 0.000043842 11 1 -0.000006716 -0.000022637 -0.000024054 12 8 0.001449781 0.000202321 -0.000986457 13 16 0.001955244 0.000177393 -0.001475039 14 8 0.000055689 -0.000921572 -0.000236268 15 1 -0.000073486 0.000026391 0.000065315 16 1 -0.000102164 0.000006442 0.000097380 17 6 -0.000580335 0.000283780 0.000840367 18 1 -0.000055055 0.000036678 0.000064460 19 1 -0.000043736 0.000027954 0.000087942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955244 RMS 0.000501944 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447996 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.30781 # 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 -2.754189 -1.158879 -0.481653 2 6 0 -1.624067 -1.554682 0.136493 3 6 0 -0.685581 -0.593700 0.739462 4 6 0 -1.021019 0.847770 0.615580 5 6 0 -2.265797 1.194332 -0.088451 6 6 0 -3.083695 0.255349 -0.602540 7 1 0 -3.455478 -1.873429 -0.911366 8 1 0 -1.366517 -2.609324 0.231198 9 6 0 -0.224466 1.823556 1.087985 10 1 0 -2.492722 2.257658 -0.175894 11 1 0 -4.005153 0.513241 -1.120956 12 8 0 1.618748 1.194759 -0.728851 13 16 0 2.079250 -0.143377 -0.707256 14 8 0 3.232460 -0.764725 -0.175622 15 1 0 0.706462 1.648018 1.608462 16 1 0 -0.440677 2.875972 0.965353 17 6 0 0.429615 -1.033184 1.353330 18 1 0 1.114553 -0.396806 1.895527 19 1 0 0.689679 -2.079002 1.433891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435311 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921566 9 C 4.214046 3.778454 2.485401 1.345296 2.438638 10 H 3.440143 3.922510 3.497696 2.186350 1.090781 11 H 2.183943 3.395152 3.963084 3.468793 2.134318 12 O 4.972253 4.338675 3.265648 2.982661 3.936979 13 S 4.944116 4.051945 3.152789 3.513394 4.588226 14 O 6.007411 4.930244 4.027117 4.617166 5.837493 15 H 4.921723 4.225558 2.778172 2.147184 3.452487 16 H 4.870954 4.660271 3.485632 2.138397 2.696197 17 C 3.676897 2.443412 1.346715 2.487288 3.782301 18 H 4.604227 3.454695 2.148426 2.783504 4.230207 19 H 4.046746 2.703991 2.140021 3.487422 4.665519 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492139 0.000000 9 C 3.673192 5.301372 4.657122 0.000000 10 H 2.130849 4.305078 5.012143 2.632645 0.000000 11 H 1.088278 2.458102 4.305942 4.570551 2.494710 12 O 4.797022 5.932526 4.929964 2.663403 4.282488 13 S 5.179378 5.802410 4.339920 3.521196 5.191362 14 O 6.412224 6.819022 4.971784 4.499581 6.473987 15 H 4.603623 6.005986 4.931435 1.080896 3.713538 16 H 4.038750 5.930254 5.611117 1.081373 2.428095 17 C 4.222451 4.574802 2.639979 2.942650 4.659208 18 H 4.928583 5.562755 3.717652 2.715713 4.934510 19 H 4.882068 4.767055 2.440420 4.023091 5.614775 11 12 13 14 15 11 H 0.000000 12 O 5.678599 0.000000 13 S 6.133699 1.415321 0.000000 14 O 7.410122 2.598019 1.413719 0.000000 15 H 5.562082 2.549655 3.233604 3.922365 0.000000 16 H 4.758222 3.152466 4.273655 5.296077 1.799275 17 C 5.308549 3.273109 2.785511 3.204014 2.707504 18 H 6.011551 3.110409 2.787355 2.985055 2.104815 19 H 5.940405 4.032137 3.203446 3.283838 3.731143 16 17 18 19 16 H 0.000000 17 C 4.023610 0.000000 18 H 3.740994 1.080784 0.000000 19 H 5.103822 1.080675 1.795386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927051 0.6344047 0.5613827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7643144420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581831184E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 0.000107571 -0.000097826 -0.000288050 2 6 -0.000009564 0.000045831 0.000009139 3 6 -0.000362952 0.000141806 0.000380312 4 6 -0.000573231 0.000104379 0.000436133 5 6 -0.000549129 -0.000068782 0.000290083 6 6 -0.000172054 -0.000140636 -0.000091978 7 1 0.000040764 -0.000007373 -0.000050002 8 1 0.000015389 0.000009479 -0.000005496 9 6 -0.000855154 0.000200204 0.000721788 10 1 -0.000067234 -0.000014100 0.000040610 11 1 -0.000007270 -0.000021695 -0.000020521 12 8 0.001375542 0.000195550 -0.000884642 13 16 0.001799659 0.000146273 -0.001346603 14 8 0.000032127 -0.000859999 -0.000222870 15 1 -0.000069828 0.000025294 0.000062148 16 1 -0.000094217 0.000006500 0.000086019 17 6 -0.000521415 0.000273731 0.000747113 18 1 -0.000051301 0.000034516 0.000060214 19 1 -0.000037703 0.000026848 0.000076604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799659 RMS 0.000462790 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631954 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.57708 # 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 -2.752705 -1.160322 -0.485619 2 6 0 -1.624177 -1.554133 0.136550 3 6 0 -0.690410 -0.591700 0.744795 4 6 0 -1.028921 0.849380 0.621682 5 6 0 -2.273406 1.193538 -0.084367 6 6 0 -3.086319 0.253270 -0.603850 7 1 0 -3.449891 -1.875862 -0.920269 8 1 0 -1.363931 -2.608222 0.230141 9 6 0 -0.236507 1.826301 1.098069 10 1 0 -2.503899 2.256300 -0.169137 11 1 0 -4.006984 0.509492 -1.124533 12 8 0 1.633309 1.196758 -0.737970 13 16 0 2.088393 -0.142464 -0.714347 14 8 0 3.233171 -0.774044 -0.177755 15 1 0 0.695059 1.651937 1.617757 16 1 0 -0.456356 2.878344 0.979300 17 6 0 0.422375 -1.029311 1.363706 18 1 0 1.106518 -0.390796 1.904229 19 1 0 0.683883 -2.074586 1.445996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921663 9 C 4.214171 3.778556 2.485470 1.345079 2.438750 10 H 3.440257 3.922596 3.497873 2.186407 1.090769 11 H 2.183966 3.395092 3.963164 3.468955 2.134281 12 O 4.985642 4.352402 3.285855 3.009451 3.961013 13 S 4.952230 4.062021 3.170593 3.533607 4.605113 14 O 6.006222 4.929621 4.034704 4.630339 5.848289 15 H 4.921389 4.225130 2.777678 2.146711 3.452411 16 H 4.871347 4.660567 3.485825 2.138320 2.696596 17 C 3.676725 2.443303 1.346420 2.487236 3.782223 18 H 4.604036 3.454670 2.147930 2.782636 4.229481 19 H 4.046870 2.704194 2.139934 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 C 3.673198 5.301465 4.657185 0.000000 10 H 2.130802 4.305097 5.012238 2.632827 0.000000 11 H 1.088294 2.458046 4.305928 4.570606 2.494671 12 O 4.814878 5.942487 4.939490 2.695102 4.308444 13 S 5.190998 5.806864 4.346327 3.544862 5.209651 14 O 6.416610 6.813857 4.966279 4.519755 6.488222 15 H 4.603328 6.005627 4.930910 1.080876 3.713701 16 H 4.039070 5.930606 5.611358 1.081311 2.428637 17 C 4.222230 4.574673 2.639852 2.942654 4.659177 18 H 4.927998 5.562740 3.717885 2.714614 4.933667 19 H 4.882132 4.767262 2.440617 4.023069 5.614907 11 12 13 14 15 11 H 0.000000 12 O 5.695145 0.000000 13 S 6.143852 1.414629 0.000000 14 O 7.413750 2.599511 1.413273 0.000000 15 H 5.561883 2.576228 3.255759 3.943509 0.000000 16 H 4.758627 3.184878 4.297612 5.318959 1.799294 17 C 5.308340 3.292231 2.807208 3.215873 2.707026 18 H 6.010975 3.127147 2.807612 3.000698 2.103359 19 H 5.940481 4.046333 3.220687 3.290417 3.730496 16 17 18 19 16 H 0.000000 17 C 4.023644 0.000000 18 H 3.739698 1.080703 0.000000 19 H 5.103867 1.080628 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822351 0.6309444 0.5593150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3983815902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790297930E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099561 -0.000091631 -0.000257918 2 6 -0.000001649 0.000045556 0.000004955 3 6 -0.000333955 0.000135856 0.000344649 4 6 -0.000536285 0.000098702 0.000401174 5 6 -0.000516123 -0.000067817 0.000266852 6 6 -0.000166432 -0.000134647 -0.000074705 7 1 0.000038171 -0.000006574 -0.000044595 8 1 0.000015483 0.000009590 -0.000005692 9 6 -0.000798769 0.000187849 0.000657966 10 1 -0.000063116 -0.000014082 0.000037232 11 1 -0.000007723 -0.000020777 -0.000017388 12 8 0.001305387 0.000188088 -0.000795606 13 16 0.001659084 0.000120730 -0.001232322 14 8 0.000010520 -0.000802126 -0.000209878 15 1 -0.000066477 0.000024152 0.000059115 16 1 -0.000087286 0.000006341 0.000076618 17 6 -0.000469877 0.000262673 0.000666352 18 1 -0.000047905 0.000032386 0.000056197 19 1 -0.000032610 0.000025730 0.000066993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659084 RMS 0.000427525 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848010 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.84635 # 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 -2.751229 -1.161786 -0.489451 2 6 0 -1.624181 -1.553544 0.136552 3 6 0 -0.695215 -0.589623 0.750020 4 6 0 -1.036923 0.851004 0.627740 5 6 0 -2.281116 1.192695 -0.080307 6 6 0 -3.089064 0.251115 -0.605017 7 1 0 -3.444300 -1.878347 -0.928912 8 1 0 -1.361127 -2.607049 0.228961 9 6 0 -0.248660 1.829106 1.108040 10 1 0 -2.515228 2.254859 -0.162460 11 1 0 -4.009008 0.505617 -1.127845 12 8 0 1.648234 1.198863 -0.746853 13 16 0 2.097493 -0.141620 -0.721385 14 8 0 3.233709 -0.783477 -0.179903 15 1 0 0.683314 1.656015 1.627390 16 1 0 -0.472075 2.880733 0.992809 17 6 0 0.415322 -1.025304 1.373740 18 1 0 1.098400 -0.384724 1.913027 19 1 0 0.678450 -2.070014 1.457473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089776 2.187452 3.496035 3.921745 9 C 4.214292 3.778646 2.485526 1.344890 2.438865 10 H 3.440361 3.922666 3.498020 2.186462 1.090756 11 H 2.183984 3.395032 3.963225 3.469101 2.134250 12 O 4.999420 4.366331 3.306216 3.036541 3.985488 13 S 4.960307 4.071909 3.188253 3.553872 4.622078 14 O 6.004867 4.928716 4.042126 4.643502 5.859051 15 H 4.921088 4.224737 2.777231 2.146289 3.452353 16 H 4.871714 4.660830 3.485988 2.138254 2.696977 17 C 3.676568 2.443204 1.346157 2.487179 3.782137 18 H 4.603843 3.454627 2.147469 2.781832 4.228802 19 H 4.046985 2.704382 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 C 3.673216 5.301556 4.657234 0.000000 10 H 2.130760 4.305116 5.012316 2.633014 0.000000 11 H 1.088310 2.457998 4.305913 4.570669 2.494633 12 O 4.833254 5.952837 4.949084 2.726911 4.334866 13 S 5.202707 5.811262 4.352419 3.568613 5.228069 14 O 6.420947 6.808492 4.960353 4.539965 6.502466 15 H 4.603066 6.005297 4.930422 1.080861 3.713872 16 H 4.039378 5.930935 5.611562 1.081255 2.429165 17 C 4.222019 4.574557 2.639736 2.942640 4.659132 18 H 4.927443 5.562702 3.718074 2.713599 4.932885 19 H 4.882178 4.767456 2.440803 4.023030 5.615006 11 12 13 14 15 11 H 0.000000 12 O 5.712279 0.000000 13 S 6.154144 1.413994 0.000000 14 O 7.417365 2.600929 1.412858 0.000000 15 H 5.561710 2.603285 3.278436 3.965091 0.000000 16 H 4.759018 3.217269 4.321546 5.341771 1.799319 17 C 5.308140 3.311179 2.828453 3.227319 2.706591 18 H 6.010426 3.144046 2.827970 3.016439 2.102024 19 H 5.940539 4.060184 3.237253 3.296290 3.729905 16 17 18 19 16 H 0.000000 17 C 4.023644 0.000000 18 H 3.738503 1.080633 0.000000 19 H 5.103873 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720117 0.6275087 0.5572299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0360081476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 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) = -0.108833260403E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000091393 -0.000085809 -0.000229916 2 6 0.000005076 0.000044901 0.000001472 3 6 -0.000306960 0.000129637 0.000312231 4 6 -0.000501047 0.000093318 0.000368888 5 6 -0.000483636 -0.000066421 0.000244110 6 6 -0.000160507 -0.000128839 -0.000059947 7 1 0.000035542 -0.000005891 -0.000039609 8 1 0.000015451 0.000009665 -0.000005840 9 6 -0.000747561 0.000175717 0.000602727 10 1 -0.000059027 -0.000013907 0.000033863 11 1 -0.000008029 -0.000019878 -0.000014688 12 8 0.001238774 0.000180172 -0.000717519 13 16 0.001532365 0.000100277 -0.001130996 14 8 -0.000009350 -0.000747813 -0.000197511 15 1 -0.000063366 0.000022951 0.000056184 16 1 -0.000081133 0.000006022 0.000068737 17 6 -0.000424824 0.000250982 0.000596537 18 1 -0.000044838 0.000030302 0.000052421 19 1 -0.000028322 0.000024615 0.000058857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532365 RMS 0.000395745 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095647 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11562 # 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 -2.749772 -1.163270 -0.493133 2 6 0 -1.624083 -1.552918 0.136504 3 6 0 -0.699984 -0.587480 0.755131 4 6 0 -1.045000 0.852634 0.633742 5 6 0 -2.288897 1.191807 -0.076301 6 6 0 -3.091918 0.248889 -0.606046 7 1 0 -3.438735 -1.880879 -0.937263 8 1 0 -1.358120 -2.605810 0.227666 9 6 0 -0.260924 1.831957 1.117924 10 1 0 -2.526651 2.253342 -0.155922 11 1 0 -4.011208 0.501626 -1.130907 12 8 0 1.663500 1.201067 -0.755513 13 16 0 2.106550 -0.140834 -0.728381 14 8 0 3.234062 -0.793004 -0.182056 15 1 0 0.671245 1.660226 1.637351 16 1 0 -0.487845 2.883132 1.005954 17 6 0 0.408440 -1.021183 1.383463 18 1 0 1.090208 -0.378605 1.921911 19 1 0 0.673344 -2.065309 1.468386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958550 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 C 4.214411 3.778726 2.485572 1.344724 2.438984 10 H 3.440455 3.922722 3.498142 2.186513 1.090744 11 H 2.184000 3.394974 3.963269 3.469234 2.134221 12 O 5.013572 4.380448 3.326711 3.063888 4.010344 13 S 4.968358 4.081621 3.205766 3.574161 4.639083 14 O 6.003344 4.927527 4.049356 4.656612 5.869731 15 H 4.920819 4.224378 2.776826 2.145911 3.452312 16 H 4.872058 4.661063 3.486124 2.138196 2.697340 17 C 3.676425 2.443112 1.345921 2.487119 3.782044 18 H 4.603649 3.454572 2.147042 2.781087 4.228167 19 H 4.047092 2.704557 2.139800 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 C 3.673242 5.301645 4.657272 0.000000 10 H 2.130720 4.305133 5.012381 2.633205 0.000000 11 H 1.088324 2.457957 4.305899 4.570739 2.494597 12 O 4.852111 5.963575 4.958744 2.758840 4.361670 13 S 5.214491 5.815632 4.358219 3.592448 5.246555 14 O 6.425211 6.802943 4.954016 4.560186 6.516650 15 H 4.602836 6.004998 4.929970 1.080849 3.714048 16 H 4.039675 5.931243 5.611737 1.081202 2.429675 17 C 4.221816 4.574451 2.639629 2.942612 4.659075 18 H 4.926915 5.562646 3.718228 2.712662 4.932160 19 H 4.882211 4.767637 2.440978 4.022980 5.615077 11 12 13 14 15 11 H 0.000000 12 O 5.729961 0.000000 13 S 6.164556 1.413410 0.000000 14 O 7.420939 2.602276 1.412473 0.000000 15 H 5.561563 2.630817 3.301606 3.987056 0.000000 16 H 4.759394 3.249676 4.345477 5.364507 1.799347 17 C 5.307946 3.329983 2.849294 3.238372 2.706193 18 H 6.009905 3.161112 2.848426 3.032246 2.100794 19 H 5.940582 4.073739 3.253224 3.301514 3.729366 16 17 18 19 16 H 0.000000 17 C 4.023619 0.000000 18 H 3.737399 1.080574 0.000000 19 H 5.103849 1.080549 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620209 0.6241000 0.5551312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6773036828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726731301E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-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 0.000083496 -0.000080354 -0.000204407 2 6 0.000010469 0.000043914 -0.000000980 3 6 -0.000282216 0.000123195 0.000283308 4 6 -0.000467703 0.000088100 0.000339419 5 6 -0.000452043 -0.000064728 0.000222378 6 6 -0.000154074 -0.000123159 -0.000047764 7 1 0.000032980 -0.000005300 -0.000035100 8 1 0.000015264 0.000009698 -0.000005872 9 6 -0.000700478 0.000163753 0.000554294 10 1 -0.000055038 -0.000013609 0.000030615 11 1 -0.000008160 -0.000018990 -0.000012420 12 8 0.001175253 0.000172005 -0.000648622 13 16 0.001418196 0.000084319 -0.001041391 14 8 -0.000027685 -0.000696782 -0.000185943 15 1 -0.000060428 0.000021697 0.000053307 16 1 -0.000075575 0.000005594 0.000062030 17 6 -0.000385470 0.000238870 0.000536279 18 1 -0.000042063 0.000028270 0.000048895 19 1 -0.000024724 0.000023507 0.000051974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418196 RMS 0.000367047 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377004 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38489 # 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 -2.748340 -1.164774 -0.496658 2 6 0 -1.623894 -1.552260 0.136418 3 6 0 -0.704713 -0.585283 0.760136 4 6 0 -1.053136 0.854266 0.639683 5 6 0 -2.296718 1.190875 -0.072368 6 6 0 -3.094863 0.246599 -0.606954 7 1 0 -3.433216 -1.883450 -0.945306 8 1 0 -1.354933 -2.604512 0.226280 9 6 0 -0.273286 1.834840 1.127739 10 1 0 -2.538120 2.251753 -0.149560 11 1 0 -4.013559 0.497531 -1.133747 12 8 0 1.679082 1.203365 -0.763959 13 16 0 2.115565 -0.140090 -0.735347 14 8 0 3.234218 -0.802611 -0.184212 15 1 0 0.658881 1.664541 1.647621 16 1 0 -0.503665 2.885529 1.018786 17 6 0 0.401711 -1.016968 1.392910 18 1 0 1.081949 -0.372452 1.930877 19 1 0 0.668530 -2.060493 1.478801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921877 9 C 4.214527 3.778797 2.485610 1.344578 2.439104 10 H 3.440541 3.922768 3.498242 2.186562 1.090732 11 H 2.184014 3.394917 3.963299 3.469354 2.134197 12 O 5.028081 4.394746 3.347328 3.091455 4.035522 13 S 4.976396 4.091180 3.223140 3.594456 4.656098 14 O 6.001648 4.926056 4.056378 4.669630 5.880285 15 H 4.920580 4.224051 2.776459 2.145574 3.452287 16 H 4.872380 4.661272 3.486237 2.138145 2.697685 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.603457 3.454506 2.146647 2.780397 4.227573 19 H 4.047191 2.704719 2.139749 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 C 3.673277 5.301731 4.657299 0.000000 10 H 2.130684 4.305150 5.012435 2.633398 0.000000 11 H 1.088339 2.457921 4.305884 4.570816 2.494562 12 O 4.871406 5.974689 4.968475 2.790881 4.388781 13 S 5.226334 5.819996 4.363766 3.616358 5.265059 14 O 6.429371 6.797216 4.947287 4.580387 6.530714 15 H 4.602636 6.004729 4.929551 1.080839 3.714229 16 H 4.039961 5.931533 5.611887 1.081153 2.430167 17 C 4.221621 4.574353 2.639530 2.942575 4.659008 18 H 4.926415 5.562576 3.718351 2.711795 4.931488 19 H 4.882230 4.767805 2.441141 4.022920 5.615126 11 12 13 14 15 11 H 0.000000 12 O 5.748140 0.000000 13 S 6.175066 1.412872 0.000000 14 O 7.424436 2.603554 1.412115 0.000000 15 H 5.561440 2.658798 3.325231 4.009340 0.000000 16 H 4.759757 3.282109 4.369408 5.387147 1.799377 17 C 5.307760 3.348677 2.869789 3.249054 2.705828 18 H 6.009409 3.178349 2.868990 3.048097 2.099658 19 H 5.940611 4.087047 3.268686 3.306150 3.728870 16 17 18 19 16 H 0.000000 17 C 4.023575 0.000000 18 H 3.736378 1.080524 0.000000 19 H 5.103802 1.080516 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522460 0.6207203 0.5530223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3223574864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 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) = -0.112484651792E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076163 -0.000075260 -0.000181518 2 6 0.000014466 0.000042630 -0.000002279 3 6 -0.000259779 0.000116551 0.000257901 4 6 -0.000436300 0.000082979 0.000312703 5 6 -0.000421626 -0.000062861 0.000201978 6 6 -0.000147017 -0.000117538 -0.000038052 7 1 0.000030552 -0.000004774 -0.000031074 8 1 0.000014917 0.000009677 -0.000005755 9 6 -0.000656660 0.000151965 0.000511176 10 1 -0.000051195 -0.000013225 0.000027559 11 1 -0.000008107 -0.000018104 -0.000010569 12 8 0.001114447 0.000163752 -0.000587307 13 16 0.001315255 0.000072266 -0.000962279 14 8 -0.000044638 -0.000648721 -0.000175297 15 1 -0.000057603 0.000020399 0.000050436 16 1 -0.000070470 0.000005102 0.000056215 17 6 -0.000351137 0.000226469 0.000484372 18 1 -0.000039552 0.000026288 0.000045625 19 1 -0.000021717 0.000022406 0.000046165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315255 RMS 0.000341047 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702809 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65416 # 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 -2.746935 -1.166293 -0.500028 2 6 0 -1.623628 -1.551576 0.136311 3 6 0 -0.709404 -0.583044 0.765047 4 6 0 -1.061313 0.855892 0.645562 5 6 0 -2.304556 1.189902 -0.068523 6 6 0 -3.097878 0.244251 -0.607760 7 1 0 -3.427752 -1.886054 -0.953042 8 1 0 -1.351597 -2.603162 0.224833 9 6 0 -0.285730 1.837738 1.137490 10 1 0 -2.549593 2.250099 -0.143402 11 1 0 -4.016028 0.493344 -1.136403 12 8 0 1.694953 1.205754 -0.772193 13 16 0 2.124542 -0.139374 -0.742302 14 8 0 3.234162 -0.812281 -0.186368 15 1 0 0.646255 1.668931 1.658168 16 1 0 -0.519523 2.887913 1.031339 17 6 0 0.395114 -1.012681 1.402121 18 1 0 1.073626 -0.366283 1.939925 19 1 0 0.663968 -2.055590 1.488787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524171 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959020 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921929 9 C 4.214641 3.778860 2.485639 1.344449 2.439225 10 H 3.440620 3.922804 3.498324 2.186609 1.090719 11 H 2.184025 3.394861 3.963318 3.469465 2.134175 12 O 5.042921 4.409221 3.368061 3.119204 4.060969 13 S 4.984431 4.100616 3.240400 3.614746 4.673099 14 O 5.999769 4.924307 4.063183 4.682522 5.890672 15 H 4.920370 4.223752 2.776124 2.145272 3.452276 16 H 4.872682 4.661457 3.486331 2.138099 2.698014 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.603267 3.454435 2.146280 2.779757 4.227018 19 H 4.047282 2.704869 2.139706 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 C 3.673320 5.301816 4.657318 0.000000 10 H 2.130651 4.305165 5.012478 2.633591 0.000000 11 H 1.088352 2.457890 4.305869 4.570899 2.494529 12 O 4.891090 5.986158 4.978289 2.823013 4.416130 13 S 5.238219 5.824369 4.369112 3.640330 5.283540 14 O 6.433395 6.791309 4.940195 4.600526 6.544604 15 H 4.602464 6.004487 4.929162 1.080832 3.714412 16 H 4.040236 5.931806 5.612014 1.081108 2.430639 17 C 4.221433 4.574263 2.639439 2.942527 4.658935 18 H 4.925941 5.562496 3.718450 2.710989 4.930864 19 H 4.882239 4.767960 2.441294 4.022852 5.615155 11 12 13 14 15 11 H 0.000000 12 O 5.766757 0.000000 13 S 6.185649 1.412376 0.000000 14 O 7.427819 2.604769 1.411781 0.000000 15 H 5.561342 2.687184 3.349261 4.031871 0.000000 16 H 4.760107 3.314557 4.393329 5.409657 1.799408 17 C 5.307579 3.367295 2.890006 3.259395 2.705489 18 H 6.008938 3.195768 2.889680 3.063977 2.098601 19 H 5.940627 4.100161 3.283735 3.310265 3.728412 16 17 18 19 16 H 0.000000 17 C 4.023515 0.000000 18 H 3.735431 1.080482 0.000000 19 H 5.103736 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426683 0.6173711 0.5509068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9712300269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119072367E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069539 -0.000070515 -0.000161201 2 6 0.000017124 0.000041078 -0.000002441 3 6 -0.000239615 0.000109735 0.000235856 4 6 -0.000406796 0.000077870 0.000288540 5 6 -0.000392532 -0.000060919 0.000183054 6 6 -0.000139338 -0.000111927 -0.000030593 7 1 0.000028304 -0.000004294 -0.000027514 8 1 0.000014420 0.000009594 -0.000005484 9 6 -0.000615417 0.000140415 0.000472163 10 1 -0.000047525 -0.000012787 0.000024733 11 1 -0.000007877 -0.000017217 -0.000009087 12 8 0.001056046 0.000155597 -0.000532167 13 16 0.001222325 0.000063501 -0.000892454 14 8 -0.000060359 -0.000603317 -0.000165679 15 1 -0.000054838 0.000019082 0.000047535 16 1 -0.000065719 0.000004580 0.000051086 17 6 -0.000321242 0.000213862 0.000439762 18 1 -0.000037277 0.000024362 0.000042617 19 1 -0.000019224 0.000021301 0.000041275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222325 RMS 0.000317395 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083149 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92343 # 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 -2.745557 -1.167828 -0.503247 2 6 0 -1.623301 -1.550874 0.136204 3 6 0 -0.714063 -0.580777 0.769885 4 6 0 -1.069518 0.857503 0.651383 5 6 0 -2.312387 1.188889 -0.064775 6 6 0 -3.100943 0.241851 -0.608485 7 1 0 -3.422346 -1.888685 -0.960484 8 1 0 -1.348145 -2.601769 0.223365 9 6 0 -0.298236 1.840637 1.147177 10 1 0 -2.561036 2.248385 -0.137460 11 1 0 -4.018582 0.489078 -1.138918 12 8 0 1.711087 1.208230 -0.780215 13 16 0 2.133487 -0.138667 -0.749263 14 8 0 3.233884 -0.821999 -0.188525 15 1 0 0.633407 1.673368 1.668949 16 1 0 -0.535395 2.890272 1.043628 17 6 0 0.388623 -1.008343 1.411142 18 1 0 1.065235 -0.360116 1.949064 19 1 0 0.659614 -2.050622 1.498416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959226 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 C 4.214753 3.778916 2.485660 1.344336 2.439346 10 H 3.440692 3.922832 3.498391 2.186652 1.090707 11 H 2.184035 3.394806 3.963326 3.469566 2.134155 12 O 5.058067 4.423870 3.388910 3.147102 4.086634 13 S 4.992471 4.109968 3.257578 3.635025 4.690067 14 O 5.997696 4.922291 4.069769 4.695257 5.900856 15 H 4.920185 4.223479 2.775817 2.145001 3.452277 16 H 4.872967 4.661623 3.486407 2.138058 2.698326 17 C 3.676059 2.442876 1.345341 2.486925 3.781748 18 H 4.603082 3.454359 2.145940 2.779163 4.226499 19 H 4.047365 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 C 3.673368 5.301900 4.657328 0.000000 10 H 2.130621 4.305180 5.012514 2.633783 0.000000 11 H 1.088366 2.457864 4.305855 4.570986 2.494498 12 O 4.911111 5.997960 4.988203 2.855198 4.443657 13 S 5.250131 5.828762 4.374316 3.664343 5.301968 14 O 6.437249 6.785215 4.932770 4.620562 6.558274 15 H 4.602316 6.004271 4.928798 1.080825 3.714596 16 H 4.040501 5.932064 5.612121 1.081065 2.431092 17 C 4.221251 4.574178 2.639353 2.942472 4.658856 18 H 4.925492 5.562408 3.718528 2.710238 4.930284 19 H 4.882239 4.768103 2.441436 4.022777 5.615170 11 12 13 14 15 11 H 0.000000 12 O 5.785754 0.000000 13 S 6.196277 1.411918 0.000000 14 O 7.431045 2.605924 1.411468 0.000000 15 H 5.561264 2.715908 3.373643 4.054571 0.000000 16 H 4.760444 3.346991 4.417223 5.431999 1.799439 17 C 5.307404 3.385876 2.910024 3.269429 2.705172 18 H 6.008491 3.213378 2.910528 3.079880 2.097616 19 H 5.940633 4.113134 3.298475 3.313932 3.727984 16 17 18 19 16 H 0.000000 17 C 4.023441 0.000000 18 H 3.734548 1.080446 0.000000 19 H 5.103656 1.080461 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332677 0.6140534 0.5487881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6239489170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640388836E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063666 -0.000066085 -0.000143309 2 6 0.000018563 0.000039280 -0.000001579 3 6 -0.000221580 0.000102762 0.000216877 4 6 -0.000379094 0.000072747 0.000266652 5 6 -0.000364837 -0.000058963 0.000165621 6 6 -0.000131121 -0.000106333 -0.000025064 7 1 0.000026249 -0.000003843 -0.000024383 8 1 0.000013793 0.000009441 -0.000005071 9 6 -0.000576222 0.000129171 0.000436292 10 1 -0.000044039 -0.000012321 0.000022147 11 1 -0.000007493 -0.000016329 -0.000007928 12 8 0.000999833 0.000147644 -0.000482017 13 16 0.001138272 0.000057543 -0.000830788 14 8 -0.000074942 -0.000560326 -0.000157145 15 1 -0.000052101 0.000017760 0.000044595 16 1 -0.000061236 0.000004054 0.000046476 17 6 -0.000295315 0.000201115 0.000401562 18 1 -0.000035219 0.000022493 0.000039881 19 1 -0.000017177 0.000020188 0.000037178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138272 RMS 0.000295788 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537173 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19271 # 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 -2.744202 -1.169377 -0.506325 2 6 0 -1.622930 -1.550160 0.136118 3 6 0 -0.718700 -0.578496 0.774673 4 6 0 -1.077740 0.859093 0.657148 5 6 0 -2.320194 1.187836 -0.061128 6 6 0 -3.104035 0.239406 -0.609154 7 1 0 -3.416997 -1.891337 -0.967652 8 1 0 -1.344613 -2.600344 0.221918 9 6 0 -0.310778 1.843520 1.156788 10 1 0 -2.572420 2.246614 -0.131741 11 1 0 -4.021184 0.484746 -1.141334 12 8 0 1.727458 1.210795 -0.788017 13 16 0 2.142408 -0.137953 -0.756254 14 8 0 3.233369 -0.831751 -0.190687 15 1 0 0.620381 1.677826 1.679913 16 1 0 -0.551251 2.892595 1.055652 17 6 0 0.382211 -1.003977 1.420022 18 1 0 1.056769 -0.353969 1.958313 19 1 0 0.655419 -2.045613 1.507767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959415 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 C 4.214861 3.778965 2.485674 1.344235 2.439466 10 H 3.440759 3.922853 3.498444 2.186694 1.090695 11 H 2.184042 3.394753 3.963327 3.469659 2.134138 12 O 5.073492 4.438693 3.409876 3.175111 4.112467 13 S 5.000526 4.119275 3.274715 3.655292 4.706988 14 O 5.995413 4.920015 4.076139 4.707806 5.910802 15 H 4.920023 4.223226 2.775534 2.144758 3.452288 16 H 4.873236 4.661771 3.486468 2.138019 2.698622 17 C 3.675953 2.442808 1.345182 2.486858 3.781645 18 H 4.602903 3.454281 2.145625 2.778611 4.226013 19 H 4.047441 2.705137 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 C 3.673421 5.301981 4.657331 0.000000 10 H 2.130592 4.305194 5.012543 2.633974 0.000000 11 H 1.088379 2.457840 4.305841 4.571077 2.494469 12 O 4.931421 6.010068 4.998237 2.887388 4.471305 13 S 5.262053 5.833183 4.379441 3.688372 5.320318 14 O 6.440899 6.778920 4.925047 4.640446 6.571681 15 H 4.602191 6.004078 4.928457 1.080820 3.714780 16 H 4.040755 5.932307 5.612211 1.081024 2.431526 17 C 4.221074 4.574098 2.639273 2.942409 4.658772 18 H 4.925066 5.562316 3.718590 2.709536 4.929744 19 H 4.882230 4.768236 2.441570 4.022696 5.615171 11 12 13 14 15 11 H 0.000000 12 O 5.805072 0.000000 13 S 6.206924 1.411494 0.000000 14 O 7.434072 2.607022 1.411176 0.000000 15 H 5.561205 2.744889 3.398313 4.077355 0.000000 16 H 4.760769 3.379361 4.441061 5.454123 1.799468 17 C 5.307233 3.404460 2.929927 3.279199 2.704873 18 H 6.008066 3.231198 2.931578 3.095814 2.096695 19 H 5.940629 4.126026 3.313019 3.317233 3.727581 16 17 18 19 16 H 0.000000 17 C 4.023356 0.000000 18 H 3.733725 1.080416 0.000000 19 H 5.103564 1.080439 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240231 0.6107679 0.5466691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2805077486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057610757E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000058507 -0.000061968 -0.000127600 2 6 0.000018955 0.000037264 0.000000119 3 6 -0.000205509 0.000095649 0.000200664 4 6 -0.000353077 0.000067575 0.000246699 5 6 -0.000338573 -0.000057053 0.000149650 6 6 -0.000122501 -0.000100745 -0.000021141 7 1 0.000024392 -0.000003410 -0.000021639 8 1 0.000013063 0.000009222 -0.000004547 9 6 -0.000538682 0.000118314 0.000402826 10 1 -0.000040744 -0.000011840 0.000019800 11 1 -0.000006986 -0.000015441 -0.000007032 12 8 0.000945649 0.000140037 -0.000435901 13 16 0.001062193 0.000053893 -0.000776210 14 8 -0.000088518 -0.000519533 -0.000149753 15 1 -0.000049359 0.000016451 0.000041615 16 1 -0.000056972 0.000003549 0.000042267 17 6 -0.000272946 0.000188292 0.000369003 18 1 -0.000033365 0.000020677 0.000037409 19 1 -0.000015529 0.000019064 0.000033771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062193 RMS 0.000275975 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069743 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46198 # 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 -2.742868 -1.170939 -0.509272 2 6 0 -1.622532 -1.549443 0.136076 3 6 0 -0.723327 -0.576216 0.779440 4 6 0 -1.085966 0.860651 0.662862 5 6 0 -2.327959 1.186744 -0.057585 6 6 0 -3.107133 0.236921 -0.609789 7 1 0 -3.411698 -1.894003 -0.974572 8 1 0 -1.341039 -2.598897 0.220530 9 6 0 -0.323325 1.846375 1.166305 10 1 0 -2.583721 2.244790 -0.126246 11 1 0 -4.023799 0.480361 -1.143694 12 8 0 1.744043 1.213450 -0.795583 13 16 0 2.151314 -0.137213 -0.763298 14 8 0 3.232605 -0.841526 -0.192861 15 1 0 0.607229 1.682282 1.690997 16 1 0 -0.567053 2.894872 1.067399 17 6 0 0.375842 -0.999607 1.428816 18 1 0 1.048212 -0.347865 1.967699 19 1 0 0.651330 -2.040591 1.516923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 C 4.214965 3.779007 2.485681 1.344146 2.439585 10 H 3.440820 3.922869 3.498486 2.186733 1.090683 11 H 2.184049 3.394701 3.963321 3.469745 2.134123 12 O 5.089171 4.453695 3.430964 3.203198 4.138424 13 S 5.008607 4.128582 3.291858 3.675547 4.723852 14 O 5.992904 4.917489 4.082298 4.720140 5.920477 15 H 4.919878 4.222992 2.775270 2.144539 3.452308 16 H 4.873488 4.661902 3.486515 2.137984 2.698903 17 C 3.675853 2.442744 1.345036 2.486791 3.781542 18 H 4.602730 3.454202 2.145333 2.778097 4.225557 19 H 4.047511 2.705257 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 C 3.673478 5.302060 4.657325 0.000000 10 H 2.130566 4.305208 5.012566 2.634162 0.000000 11 H 1.088391 2.457819 4.305827 4.571170 2.494441 12 O 4.951973 6.022456 5.008414 2.919522 4.499024 13 S 5.273975 5.837642 4.384557 3.712389 5.338570 14 O 6.444311 6.772410 4.917058 4.660127 6.584788 15 H 4.602083 6.003903 4.928135 1.080814 3.714963 16 H 4.040998 5.932535 5.612285 1.080986 2.431942 17 C 4.220904 4.574023 2.639198 2.942340 4.658685 18 H 4.924663 5.562221 3.718638 2.708881 4.929239 19 H 4.882213 4.768358 2.441695 4.022610 5.615162 11 12 13 14 15 11 H 0.000000 12 O 5.824655 0.000000 13 S 6.217566 1.411100 0.000000 14 O 7.436858 2.608068 1.410902 0.000000 15 H 5.561161 2.774027 3.423203 4.100137 0.000000 16 H 4.761081 3.411604 4.464808 5.475977 1.799496 17 C 5.307067 3.423090 2.949812 3.288756 2.704590 18 H 6.007664 3.249247 2.952888 3.111799 2.095835 19 H 5.940616 4.138899 3.327492 3.320255 3.727201 16 17 18 19 16 H 0.000000 17 C 4.023262 0.000000 18 H 3.732956 1.080390 0.000000 19 H 5.103461 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149135 0.6075149 0.5445523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9408723060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378638058E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053987 -0.000058146 -0.000113823 2 6 0.000018485 0.000035062 0.000002431 3 6 -0.000191201 0.000088408 0.000186863 4 6 -0.000328618 0.000062364 0.000228375 5 6 -0.000313725 -0.000055215 0.000135037 6 6 -0.000113659 -0.000095207 -0.000018460 7 1 0.000022721 -0.000002991 -0.000019235 8 1 0.000012255 0.000008936 -0.000003939 9 6 -0.000502536 0.000107922 0.000371233 10 1 -0.000037639 -0.000011359 0.000017679 11 1 -0.000006388 -0.000014557 -0.000006344 12 8 0.000893447 0.000132871 -0.000393089 13 16 0.000993251 0.000052142 -0.000727771 14 8 -0.000101160 -0.000480785 -0.000143517 15 1 -0.000046602 0.000015170 0.000038613 16 1 -0.000052885 0.000003084 0.000038369 17 6 -0.000253792 0.000175456 0.000341400 18 1 -0.000031716 0.000018919 0.000035214 19 1 -0.000014226 0.000017925 0.000030963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993251 RMS 0.000257750 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693566 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73125 # 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 -2.741550 -1.172515 -0.512099 2 6 0 -1.622126 -1.548732 0.136099 3 6 0 -0.727957 -0.573951 0.784213 4 6 0 -1.094185 0.862168 0.668524 5 6 0 -2.335667 1.185613 -0.054149 6 6 0 -3.110217 0.234400 -0.610409 7 1 0 -3.406444 -1.896679 -0.981269 8 1 0 -1.337455 -2.597442 0.219240 9 6 0 -0.335846 1.849189 1.175701 10 1 0 -2.594918 2.242914 -0.120972 11 1 0 -4.026398 0.475934 -1.146033 12 8 0 1.760817 1.216199 -0.802894 13 16 0 2.160217 -0.136426 -0.770418 14 8 0 3.231578 -0.851313 -0.195058 15 1 0 0.594005 1.686713 1.702132 16 1 0 -0.582758 2.897093 1.078840 17 6 0 0.369482 -0.995255 1.437584 18 1 0 1.039542 -0.341826 1.977257 19 1 0 0.647290 -2.035580 1.525971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 C 4.215065 3.779041 2.485683 1.344067 2.439703 10 H 3.440877 3.922880 3.498519 2.186770 1.090671 11 H 2.184053 3.394651 3.963310 3.469823 2.134110 12 O 5.105079 4.468877 3.452180 3.231323 4.164461 13 S 5.016726 4.137935 3.309056 3.695792 4.740654 14 O 5.990154 4.914723 4.088253 4.732231 5.929851 15 H 4.919749 4.222771 2.775024 2.144342 3.452333 16 H 4.873723 4.662017 3.486551 2.137952 2.699170 17 C 3.675759 2.442684 1.344902 2.486723 3.781439 18 H 4.602564 3.454123 2.145061 2.777620 4.225129 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 C 3.673536 5.302134 4.657312 0.000000 10 H 2.130542 4.305220 5.012585 2.634348 0.000000 11 H 1.088403 2.457801 4.305813 4.571264 2.494415 12 O 4.972721 6.035100 5.018756 2.951526 4.526764 13 S 5.285886 5.842146 4.389730 3.736358 5.356711 14 O 6.447453 6.765668 4.908836 4.679551 6.597559 15 H 4.601990 6.003743 4.927827 1.080810 3.715144 16 H 4.041231 5.932749 5.612343 1.080949 2.432342 17 C 4.220738 4.573951 2.639128 2.942266 4.658595 18 H 4.924281 5.562125 3.718674 2.708270 4.928767 19 H 4.882190 4.768470 2.441812 4.022520 5.615144 11 12 13 14 15 11 H 0.000000 12 O 5.844451 0.000000 13 S 6.228185 1.410734 0.000000 14 O 7.439365 2.609063 1.410644 0.000000 15 H 5.561129 2.803210 3.448240 4.122826 0.000000 16 H 4.761379 3.443642 4.488419 5.497501 1.799523 17 C 5.306904 3.441815 2.969780 3.298156 2.704321 18 H 6.007281 3.267556 2.974528 3.127867 2.095034 19 H 5.940595 4.151822 3.342026 3.323097 3.726840 16 17 18 19 16 H 0.000000 17 C 4.023162 0.000000 18 H 3.732238 1.080369 0.000000 19 H 5.103352 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059183 0.6042944 0.5424401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6049856733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610527873E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050017 -0.000054617 -0.000101742 2 6 0.000017331 0.000032696 0.000005175 3 6 -0.000178455 0.000081083 0.000175132 4 6 -0.000305621 0.000057112 0.000211425 5 6 -0.000290285 -0.000053469 0.000121697 6 6 -0.000104776 -0.000089757 -0.000016721 7 1 0.000021219 -0.000002584 -0.000017121 8 1 0.000011399 0.000008595 -0.000003279 9 6 -0.000467611 0.000098062 0.000341133 10 1 -0.000034716 -0.000010885 0.000015768 11 1 -0.000005734 -0.000013685 -0.000005815 12 8 0.000843238 0.000126207 -0.000353073 13 16 0.000930793 0.000051961 -0.000684597 14 8 -0.000112960 -0.000443987 -0.000138442 15 1 -0.000043822 0.000013936 0.000035606 16 1 -0.000048959 0.000002668 0.000034729 17 6 -0.000237568 0.000162676 0.000318168 18 1 -0.000030256 0.000017218 0.000033278 19 1 -0.000013234 0.000016770 0.000028679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930793 RMS 0.000240961 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416409 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00053 # 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 -2.740246 -1.174103 -0.514817 2 6 0 -1.621729 -1.548036 0.136204 3 6 0 -0.732604 -0.571718 0.789019 4 6 0 -1.102384 0.863635 0.674134 5 6 0 -2.343303 1.184440 -0.050821 6 6 0 -3.113270 0.231848 -0.611032 7 1 0 -3.401229 -1.899361 -0.987769 8 1 0 -1.333894 -2.595990 0.218080 9 6 0 -0.348301 1.851948 1.184941 10 1 0 -2.605991 2.240988 -0.115917 11 1 0 -4.028954 0.471476 -1.148382 12 8 0 1.777761 1.219049 -0.809925 13 16 0 2.169129 -0.135572 -0.777638 14 8 0 3.230275 -0.861102 -0.197289 15 1 0 0.580765 1.691099 1.713243 16 1 0 -0.598315 2.899250 1.089939 17 6 0 0.363088 -0.990949 1.446387 18 1 0 1.030729 -0.335878 1.987032 19 1 0 0.643234 -2.030609 1.535003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 C 4.215159 3.779068 2.485679 1.343997 2.439817 10 H 3.440930 3.922887 3.498543 2.186805 1.090659 11 H 2.184057 3.394602 3.963294 3.469894 2.134098 12 O 5.121196 4.484244 3.473529 3.259445 4.190538 13 S 5.024896 4.147380 3.326363 3.716026 4.757388 14 O 5.987145 4.911724 4.094015 4.744051 5.938895 15 H 4.919629 4.222562 2.774793 2.144163 3.452362 16 H 4.873943 4.662117 3.486576 2.137921 2.699424 17 C 3.675670 2.442627 1.344778 2.486657 3.781336 18 H 4.602404 3.454045 2.144808 2.777175 4.224725 19 H 4.047629 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 C 3.673594 5.302202 4.657292 0.000000 10 H 2.130520 4.305231 5.012599 2.634530 0.000000 11 H 1.088414 2.457784 4.305800 4.571357 2.494390 12 O 4.993626 6.047978 5.029286 2.983319 4.554480 13 S 5.297782 5.846707 4.395029 3.760240 5.374726 14 O 6.450293 6.758674 4.900409 4.698660 6.609961 15 H 4.601908 6.003594 4.927532 1.080805 3.715322 16 H 4.041451 5.932947 5.612386 1.080914 2.432726 17 C 4.220577 4.573883 2.639061 2.942191 4.658502 18 H 4.923919 5.562029 3.718702 2.707703 4.928323 19 H 4.882161 4.768572 2.441921 4.022429 5.615117 11 12 13 14 15 11 H 0.000000 12 O 5.864414 0.000000 13 S 6.238765 1.410393 0.000000 14 O 7.441555 2.610009 1.410400 0.000000 15 H 5.561105 2.832315 3.473343 4.145330 0.000000 16 H 4.761664 3.475385 4.511844 5.518633 1.799547 17 C 5.306745 3.460684 2.989940 3.307460 2.704067 18 H 6.006915 3.286157 2.996578 3.144062 2.094293 19 H 5.940566 4.164867 3.356759 3.325863 3.726498 16 17 18 19 16 H 0.000000 17 C 4.023059 0.000000 18 H 3.731570 1.080352 0.000000 19 H 5.103238 1.080383 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970179 0.6011065 0.5403344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2727806408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759733258E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 0.000046499 -0.000051373 -0.000091116 2 6 0.000015664 0.000030206 0.000008163 3 6 -0.000167094 0.000073702 0.000165182 4 6 -0.000283992 0.000051837 0.000195610 5 6 -0.000268229 -0.000051824 0.000109522 6 6 -0.000096034 -0.000084451 -0.000015636 7 1 0.000019871 -0.000002191 -0.000015264 8 1 0.000010521 0.000008206 -0.000002603 9 6 -0.000433834 0.000088792 0.000312319 10 1 -0.000031975 -0.000010421 0.000014048 11 1 -0.000005053 -0.000012832 -0.000005401 12 8 0.000795115 0.000120090 -0.000315518 13 16 0.000874262 0.000053032 -0.000645930 14 8 -0.000124004 -0.000409054 -0.000134512 15 1 -0.000041031 0.000012757 0.000032630 16 1 -0.000045175 0.000002316 0.000031294 17 6 -0.000224004 0.000150033 0.000298764 18 1 -0.000028990 0.000015576 0.000031595 19 1 -0.000012516 0.000015600 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874262 RMS 0.000225491 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251295 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26980 # 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 -2.738952 -1.175707 -0.517436 2 6 0 -1.621356 -1.547366 0.136409 3 6 0 -0.737285 -0.569534 0.793885 4 6 0 -1.110548 0.865042 0.679687 5 6 0 -2.350854 1.183225 -0.047600 6 6 0 -3.116277 0.229269 -0.611670 7 1 0 -3.396046 -1.902043 -0.994094 8 1 0 -1.330387 -2.594556 0.217078 9 6 0 -0.360650 1.854641 1.193987 10 1 0 -2.616921 2.239013 -0.111076 11 1 0 -4.031443 0.466997 -1.150764 12 8 0 1.794852 1.222006 -0.816648 13 16 0 2.178060 -0.134629 -0.784980 14 8 0 3.228681 -0.870884 -0.199570 15 1 0 0.567573 1.695422 1.724252 16 1 0 -0.613670 2.901336 1.100646 17 6 0 0.356618 -0.986713 1.455292 18 1 0 1.021738 -0.330048 1.997078 19 1 0 0.639096 -2.025709 1.544114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470081 3.960026 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922121 9 C 4.215245 3.779087 2.485671 1.343934 2.439928 10 H 3.440978 3.922890 3.498560 2.186838 1.090647 11 H 2.184059 3.394553 3.963273 3.469959 2.134088 12 O 5.137502 4.499801 3.495018 3.287521 4.216612 13 S 5.033133 4.156963 3.343829 3.736247 4.774048 14 O 5.983862 4.908500 4.099592 4.755570 5.947577 15 H 4.919517 4.222360 2.774574 2.144000 3.452394 16 H 4.874145 4.662202 3.486592 2.137894 2.699664 17 C 3.675585 2.442573 1.344664 2.486591 3.781233 18 H 4.602250 3.453968 2.144572 2.776761 4.224344 19 H 4.047678 2.705566 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 C 3.673651 5.302264 4.657263 0.000000 10 H 2.130499 4.305242 5.012609 2.634708 0.000000 11 H 1.088424 2.457768 4.305787 4.571448 2.494367 12 O 5.014651 6.061072 5.040026 3.014808 4.582125 13 S 5.309657 5.851337 4.400519 3.783986 5.392603 14 O 6.452802 6.751412 4.891804 4.717391 6.621960 15 H 4.601835 6.003452 4.927245 1.080800 3.715497 16 H 4.041660 5.933128 5.612416 1.080880 2.433096 17 C 4.220419 4.573817 2.638999 2.942116 4.658406 18 H 4.923573 5.561933 3.718722 2.707179 4.927903 19 H 4.882126 4.768665 2.442023 4.022337 5.615083 11 12 13 14 15 11 H 0.000000 12 O 5.884504 0.000000 13 S 6.249295 1.410075 0.000000 14 O 7.443393 2.610908 1.410170 0.000000 15 H 5.561087 2.861207 3.498428 4.167555 0.000000 16 H 4.761935 3.506728 4.535022 5.539302 1.799568 17 C 5.306588 3.479751 3.010402 3.316735 2.703829 18 H 6.006566 3.305091 3.019125 3.160437 2.093616 19 H 5.940529 4.178113 3.371836 3.328665 3.726176 16 17 18 19 16 H 0.000000 17 C 4.022954 0.000000 18 H 3.730950 1.080337 0.000000 19 H 5.103123 1.080368 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881946 0.5979514 0.5382370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9441915448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 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) = -0.121832301260E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043357 -0.000048413 -0.000081750 2 6 0.000013630 0.000027619 0.000011244 3 6 -0.000156931 0.000066303 0.000156758 4 6 -0.000263682 0.000046578 0.000180785 5 6 -0.000247538 -0.000050278 0.000098435 6 6 -0.000087583 -0.000079347 -0.000015000 7 1 0.000018657 -0.000001814 -0.000013623 8 1 0.000009639 0.000007778 -0.000001932 9 6 -0.000401188 0.000080151 0.000284655 10 1 -0.000029411 -0.000009966 0.000012502 11 1 -0.000004377 -0.000012005 -0.000005062 12 8 0.000749209 0.000114537 -0.000280252 13 16 0.000823176 0.000055093 -0.000611093 14 8 -0.000134364 -0.000375942 -0.000131697 15 1 -0.000038242 0.000011645 0.000029715 16 1 -0.000041535 0.000002031 0.000028047 17 6 -0.000212863 0.000137618 0.000282698 18 1 -0.000027914 0.000013993 0.000030148 19 1 -0.000012039 0.000014417 0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823176 RMS 0.000211257 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207313 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53907 # 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 -2.737668 -1.177326 -0.519962 2 6 0 -1.621022 -1.546732 0.136729 3 6 0 -0.742013 -0.567415 0.798835 4 6 0 -1.118663 0.866379 0.685177 5 6 0 -2.358306 1.181965 -0.044489 6 6 0 -3.119225 0.226664 -0.612334 7 1 0 -3.390893 -1.904723 -1.000267 8 1 0 -1.326962 -2.593154 0.216257 9 6 0 -0.372847 1.857258 1.202791 10 1 0 -2.627687 2.236990 -0.106446 11 1 0 -4.033848 0.462507 -1.153194 12 8 0 1.812070 1.225081 -0.823031 13 16 0 2.187023 -0.133576 -0.792464 14 8 0 3.226783 -0.880649 -0.201916 15 1 0 0.554491 1.699665 1.735076 16 1 0 -0.628759 2.903345 1.110905 17 6 0 0.350025 -0.982577 1.464363 18 1 0 1.012530 -0.324365 2.007451 19 1 0 0.634805 -2.020912 1.553399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 C 4.215324 3.779097 2.485659 1.343877 2.440036 10 H 3.441024 3.922890 3.498570 2.186869 1.090634 11 H 2.184060 3.394506 3.963248 3.470018 2.134078 12 O 5.153982 4.515552 3.516651 3.315502 4.242643 13 S 5.041454 4.166728 3.361503 3.756447 4.790629 14 O 5.980288 4.905055 4.104992 4.766754 5.955869 15 H 4.919409 4.222164 2.774368 2.143851 3.452427 16 H 4.874330 4.662273 3.486601 2.137868 2.699892 17 C 3.675503 2.442521 1.344558 2.486527 3.781129 18 H 4.602102 3.453894 2.144352 2.776376 4.223982 19 H 4.047720 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 C 3.673705 5.302317 4.657225 0.000000 10 H 2.130479 4.305251 5.012616 2.634882 0.000000 11 H 1.088433 2.457754 4.305775 4.571534 2.494346 12 O 5.035762 6.074364 5.050996 3.045893 4.609653 13 S 5.321512 5.856047 4.406261 3.807545 5.410327 14 O 6.454952 6.743866 4.883046 4.735681 6.633522 15 H 4.601767 6.003313 4.926964 1.080795 3.715667 16 H 4.041855 5.933291 5.612431 1.080848 2.433452 17 C 4.220264 4.573753 2.638941 2.942045 4.658308 18 H 4.923242 5.561837 3.718737 2.706700 4.927503 19 H 4.882083 4.768747 2.442117 4.022249 5.615040 11 12 13 14 15 11 H 0.000000 12 O 5.904684 0.000000 13 S 6.259767 1.409778 0.000000 14 O 7.444848 2.611761 1.409952 0.000000 15 H 5.561072 2.889748 3.523406 4.189404 0.000000 16 H 4.762191 3.537558 4.557886 5.559434 1.799587 17 C 5.306432 3.499072 3.031276 3.326051 2.703612 18 H 6.006229 3.324405 3.042262 3.177054 2.093008 19 H 5.940483 4.191639 3.387402 3.331618 3.725876 16 17 18 19 16 H 0.000000 17 C 4.022852 0.000000 18 H 3.730379 1.080325 0.000000 19 H 5.103009 1.080354 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794324 0.5948294 0.5361498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191681300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834021863E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040524 -0.000045741 -0.000073464 2 6 0.000011341 0.000024967 0.000014291 3 6 -0.000147807 0.000058948 0.000149653 4 6 -0.000244631 0.000041366 0.000166824 5 6 -0.000228204 -0.000048829 0.000088351 6 6 -0.000079543 -0.000074488 -0.000014634 7 1 0.000017564 -0.000001455 -0.000012174 8 1 0.000008777 0.000007324 -0.000001288 9 6 -0.000369726 0.000072167 0.000258134 10 1 -0.000027021 -0.000009524 0.000011121 11 1 -0.000003728 -0.000011212 -0.000004770 12 8 0.000705682 0.000109530 -0.000247217 13 16 0.000777107 0.000057913 -0.000579493 14 8 -0.000144109 -0.000344613 -0.000129939 15 1 -0.000035475 0.000010607 0.000026893 16 1 -0.000038041 0.000001816 0.000024972 17 6 -0.000203922 0.000125517 0.000269507 18 1 -0.000027018 0.000012475 0.000028906 19 1 -0.000011770 0.000013233 0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777107 RMS 0.000198199 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297780 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.80834 # 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 -2.736395 -1.178962 -0.522402 2 6 0 -1.620742 -1.546146 0.137174 3 6 0 -0.746803 -0.565378 0.803893 4 6 0 -1.126710 0.867637 0.690592 5 6 0 -2.365643 1.180659 -0.041489 6 6 0 -3.122104 0.224038 -0.613030 7 1 0 -3.385767 -1.907396 -1.006305 8 1 0 -1.323643 -2.591797 0.215634 9 6 0 -0.384844 1.859787 1.211306 10 1 0 -2.638271 2.234920 -0.102026 11 1 0 -4.036157 0.458015 -1.155680 12 8 0 1.829394 1.228283 -0.829043 13 16 0 2.196028 -0.132390 -0.800105 14 8 0 3.224566 -0.890388 -0.204345 15 1 0 0.541586 1.703811 1.745634 16 1 0 -0.643516 2.905270 1.120653 17 6 0 0.343264 -0.978569 1.473665 18 1 0 1.003063 -0.318860 2.018210 19 1 0 0.630290 -2.016250 1.562950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960254 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 C 4.215392 3.779098 2.485644 1.343827 2.440138 10 H 3.441066 3.922886 3.498572 2.186898 1.090622 11 H 2.184060 3.394460 3.963220 3.470071 2.134070 12 O 5.170618 4.531498 3.538431 3.343338 4.268588 13 S 5.049873 4.176713 3.379429 3.776614 4.807123 14 O 5.976411 4.901395 4.110225 4.777569 5.963740 15 H 4.919302 4.221970 2.774174 2.143715 3.452460 16 H 4.874497 4.662328 3.486603 2.137844 2.700107 17 C 3.675424 2.442473 1.344458 2.486465 3.781023 18 H 4.601959 3.453821 2.144147 2.776018 4.223636 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 C 3.673755 5.302359 4.657179 0.000000 10 H 2.130462 4.305259 5.012620 2.635052 0.000000 11 H 1.088442 2.457741 4.305762 4.571616 2.494326 12 O 5.056927 6.087842 5.062214 3.076471 4.637015 13 S 5.333345 5.860853 4.412312 3.830854 5.427883 14 O 6.456717 6.736019 4.874155 4.753459 6.644613 15 H 4.601701 6.003173 4.926686 1.080790 3.715833 16 H 4.042037 5.933435 5.612431 1.080816 2.433795 17 C 4.220111 4.573691 2.638888 2.941979 4.658204 18 H 4.922923 5.561742 3.718748 2.706267 4.927119 19 H 4.882033 4.768820 2.442206 4.022166 5.614988 11 12 13 14 15 11 H 0.000000 12 O 5.924922 0.000000 13 S 6.270178 1.409499 0.000000 14 O 7.445893 2.612570 1.409746 0.000000 15 H 5.561058 2.917797 3.548183 4.210780 0.000000 16 H 4.762432 3.567756 4.580360 5.578951 1.799603 17 C 5.306276 3.518700 3.052669 3.335476 2.703417 18 H 6.005901 3.344148 3.066078 3.193974 2.092476 19 H 5.940427 4.205530 3.403600 3.334841 3.725600 16 17 18 19 16 H 0.000000 17 C 4.022755 0.000000 18 H 3.729859 1.080315 0.000000 19 H 5.102898 1.080341 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707183 0.5917414 0.5340744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976924331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 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) = -0.123770520634E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 0.000037945 -0.000043346 -0.000066109 2 6 0.000008940 0.000022301 0.000017216 3 6 -0.000139603 0.000051673 0.000143674 4 6 -0.000226826 0.000036222 0.000153702 5 6 -0.000210195 -0.000047472 0.000079188 6 6 -0.000072024 -0.000069919 -0.000014401 7 1 0.000016576 -0.000001118 -0.000010892 8 1 0.000007940 0.000006854 -0.000000678 9 6 -0.000339514 0.000064857 0.000232771 10 1 -0.000024798 -0.000009091 0.000009880 11 1 -0.000003115 -0.000010459 -0.000004518 12 8 0.000664725 0.000105033 -0.000216423 13 16 0.000735583 0.000061302 -0.000550590 14 8 -0.000153265 -0.000315058 -0.000129187 15 1 -0.000032756 0.000009647 0.000024192 16 1 -0.000034702 0.000001665 0.000022064 17 6 -0.000196931 0.000113837 0.000258744 18 1 -0.000026297 0.000011021 0.000027847 19 1 -0.000011683 0.000012053 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735583 RMS 0.000186263 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013521744 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.07761 # 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 -2.735132 -1.180618 -0.524760 2 6 0 -1.620529 -1.545618 0.137754 3 6 0 -0.751666 -0.563441 0.809077 4 6 0 -1.134669 0.868806 0.695920 5 6 0 -2.372850 1.179305 -0.038603 6 6 0 -3.124905 0.221392 -0.613762 7 1 0 -3.380670 -1.910060 -1.012222 8 1 0 -1.320453 -2.590501 0.215222 9 6 0 -0.396588 1.862220 1.219478 10 1 0 -2.648651 2.232803 -0.097813 11 1 0 -4.038358 0.453530 -1.158225 12 8 0 1.846804 1.231624 -0.834658 13 16 0 2.205080 -0.131050 -0.807914 14 8 0 3.222018 -0.900090 -0.206878 15 1 0 0.528926 1.707845 1.755845 16 1 0 -0.657871 2.907108 1.129824 17 6 0 0.336291 -0.974718 1.483258 18 1 0 0.993295 -0.313565 2.029412 19 1 0 0.625483 -2.011758 1.572857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960350 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 C 4.215450 3.779090 2.485628 1.343781 2.440237 10 H 3.441106 3.922880 3.498569 2.186925 1.090610 11 H 2.184059 3.394414 3.963187 3.470118 2.134062 12 O 5.187397 4.547643 3.560361 3.370977 4.294406 13 S 5.058406 4.186953 3.397642 3.796729 4.823517 14 O 5.972218 4.897524 4.115296 4.787980 5.971160 15 H 4.919192 4.221777 2.773991 2.143589 3.452492 16 H 4.874645 4.662368 3.486601 2.137822 2.700311 17 C 3.675347 2.442428 1.344366 2.486404 3.780916 18 H 4.601820 3.453752 2.143955 2.775686 4.223302 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 C 3.673799 5.302389 4.657122 0.000000 10 H 2.130445 4.305266 5.012620 2.635218 0.000000 11 H 1.088450 2.457728 4.305751 4.571692 2.494309 12 O 5.078116 6.101491 5.073697 3.106435 4.664163 13 S 5.345152 5.865767 4.418721 3.853845 5.445250 14 O 6.458073 6.727861 4.865152 4.770656 6.655198 15 H 4.601637 6.003030 4.926409 1.080785 3.715995 16 H 4.042205 5.933557 5.612416 1.080785 2.434129 17 C 4.219959 4.573630 2.638839 2.941923 4.658096 18 H 4.922613 5.561646 3.718757 2.705884 4.926748 19 H 4.881974 4.768882 2.442290 4.022091 5.614925 11 12 13 14 15 11 H 0.000000 12 O 5.945188 0.000000 13 S 6.280523 1.409239 0.000000 14 O 7.446503 2.613335 1.409549 0.000000 15 H 5.561042 2.945216 3.572658 4.231590 0.000000 16 H 4.762658 3.597198 4.602360 5.597773 1.799616 17 C 5.306117 3.538690 3.074673 3.345078 2.703250 18 H 6.005581 3.364369 3.090655 3.211262 2.092027 19 H 5.940359 4.219867 3.420564 3.338451 3.725353 16 17 18 19 16 H 0.000000 17 C 4.022666 0.000000 18 H 3.729389 1.080306 0.000000 19 H 5.102795 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620425 0.5886887 0.5320130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797874255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647292953E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000035589 -0.000041230 -0.000059567 2 6 0.000006477 0.000019637 0.000019974 3 6 -0.000132134 0.000044560 0.000138664 4 6 -0.000210218 0.000031219 0.000141336 5 6 -0.000193508 -0.000046195 0.000070929 6 6 -0.000065060 -0.000065673 -0.000014252 7 1 0.000015685 -0.000000808 -0.000009753 8 1 0.000007146 0.000006373 -0.000000121 9 6 -0.000310674 0.000058200 0.000208661 10 1 -0.000022746 -0.000008671 0.000008777 11 1 -0.000002559 -0.000009752 -0.000004282 12 8 0.000626444 0.000100961 -0.000187922 13 16 0.000698218 0.000065081 -0.000523923 14 8 -0.000161884 -0.000287246 -0.000129326 15 1 -0.000030101 0.000008764 0.000021628 16 1 -0.000031526 0.000001573 0.000019323 17 6 -0.000191666 0.000102675 0.000249980 18 1 -0.000025739 0.000009640 0.000026936 19 1 -0.000011744 0.000010893 0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698218 RMS 0.000175402 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014888899 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34687 # 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 -2.733884 -1.182295 -0.527039 2 6 0 -1.620394 -1.545159 0.138477 3 6 0 -0.756613 -0.561621 0.814403 4 6 0 -1.142520 0.869878 0.701147 5 6 0 -2.379914 1.177902 -0.035833 6 6 0 -3.127621 0.218730 -0.614530 7 1 0 -3.375604 -1.912712 -1.018029 8 1 0 -1.317413 -2.589278 0.215031 9 6 0 -0.408029 1.864548 1.227258 10 1 0 -2.658806 2.230641 -0.093805 11 1 0 -4.040446 0.449059 -1.160826 12 8 0 1.864279 1.235111 -0.839849 13 16 0 2.214184 -0.129536 -0.815893 14 8 0 3.219126 -0.909741 -0.209532 15 1 0 0.516576 1.711754 1.765630 16 1 0 -0.671754 2.908854 1.138353 17 6 0 0.329066 -0.971051 1.493192 18 1 0 0.983188 -0.308510 2.041107 19 1 0 0.620317 -2.007468 1.583196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 C 4.215496 3.779071 2.485610 1.343740 2.440330 10 H 3.441142 3.922872 3.498558 2.186950 1.090597 11 H 2.184057 3.394370 3.963150 3.470160 2.134054 12 O 5.204306 4.563987 3.582439 3.398368 4.320057 13 S 5.067061 4.197475 3.416167 3.816765 4.839796 14 O 5.967698 4.893447 4.120210 4.797951 5.978099 15 H 4.919079 4.221582 2.773820 2.143473 3.452524 16 H 4.874773 4.662393 3.486595 2.137802 2.700504 17 C 3.675271 2.442386 1.344279 2.486346 3.780805 18 H 4.601684 3.453685 2.143776 2.775378 4.222979 19 H 4.047797 2.705869 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 C 3.673837 5.302405 4.657054 0.000000 10 H 2.130430 4.305272 5.012618 2.635380 0.000000 11 H 1.088458 2.457716 4.305739 4.571762 2.494293 12 O 5.099301 6.115301 5.085458 3.135683 4.691051 13 S 5.356931 5.870800 4.425529 3.876447 5.462406 14 O 6.458999 6.719380 4.856056 4.787201 6.665244 15 H 4.601571 6.002880 4.926129 1.080780 3.716153 16 H 4.042358 5.933657 5.612385 1.080755 2.434453 17 C 4.219805 4.573569 2.638796 2.941879 4.657979 18 H 4.922310 5.561550 3.718766 2.705552 4.926384 19 H 4.881904 4.768934 2.442370 4.022026 5.614850 11 12 13 14 15 11 H 0.000000 12 O 5.965458 0.000000 13 S 6.290798 1.408996 0.000000 14 O 7.446656 2.614058 1.409363 0.000000 15 H 5.561024 2.971870 3.596733 4.251738 0.000000 16 H 4.762867 3.625764 4.623801 5.615818 1.799626 17 C 5.305955 3.559088 3.097368 3.354917 2.703114 18 H 6.005263 3.385113 3.116060 3.228974 2.091669 19 H 5.940277 4.234726 3.438411 3.342556 3.725138 16 17 18 19 16 H 0.000000 17 C 4.022588 0.000000 18 H 3.728971 1.080300 0.000000 19 H 5.102701 1.080318 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533991 0.5856731 0.5299677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655380596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469681883E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 0.000033431 -0.000039371 -0.000053725 2 6 0.000004052 0.000017021 0.000022514 3 6 -0.000125296 0.000037662 0.000134476 4 6 -0.000194785 0.000026377 0.000129771 5 6 -0.000178088 -0.000044992 0.000063462 6 6 -0.000058709 -0.000061776 -0.000014089 7 1 0.000014878 -0.000000526 -0.000008742 8 1 0.000006402 0.000005895 0.000000385 9 6 -0.000283304 0.000052182 0.000185848 10 1 -0.000020853 -0.000008260 0.000007795 11 1 -0.000002062 -0.000009094 -0.000004061 12 8 0.000590976 0.000097271 -0.000161763 13 16 0.000664454 0.000069060 -0.000499019 14 8 -0.000169934 -0.000261169 -0.000130264 15 1 -0.000027538 0.000007960 0.000019226 16 1 -0.000028525 0.000001521 0.000016757 17 6 -0.000187857 0.000092129 0.000242758 18 1 -0.000025323 0.000008335 0.000026142 19 1 -0.000011920 0.000009772 0.000022530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664454 RMS 0.000165551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016393637 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.61613 # 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 -2.732651 -1.183994 -0.529240 2 6 0 -1.620346 -1.544780 0.139347 3 6 0 -0.761651 -0.559933 0.819880 4 6 0 -1.150242 0.870844 0.706259 5 6 0 -2.386819 1.176448 -0.033180 6 6 0 -3.130247 0.216052 -0.615333 7 1 0 -3.370571 -1.915349 -1.023734 8 1 0 -1.314537 -2.588142 0.215065 9 6 0 -0.419117 1.866762 1.234597 10 1 0 -2.668717 2.228436 -0.090001 11 1 0 -4.042417 0.444611 -1.163475 12 8 0 1.881801 1.238753 -0.844599 13 16 0 2.223337 -0.127833 -0.824039 14 8 0 3.215880 -0.919330 -0.212326 15 1 0 0.504599 1.715524 1.774920 16 1 0 -0.685097 2.910507 1.146181 17 6 0 0.321555 -0.967594 1.503508 18 1 0 0.972708 -0.303722 2.053335 19 1 0 0.614737 -2.003409 1.594031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 C 4.215528 3.779039 2.485592 1.343703 2.440419 10 H 3.441177 3.922861 3.498540 2.186973 1.090584 11 H 2.184055 3.394325 3.963109 3.470196 2.134048 12 O 5.221333 4.580528 3.604663 3.425463 4.345503 13 S 5.075845 4.208296 3.435016 3.836691 4.855939 14 O 5.962844 4.889167 4.124969 4.807447 5.984532 15 H 4.918958 4.221383 2.773661 2.143366 3.452553 16 H 4.874879 4.662401 3.486587 2.137783 2.700686 17 C 3.675196 2.442347 1.344198 2.486291 3.780689 18 H 4.601549 3.453622 2.143609 2.775092 4.222662 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 C 3.673869 5.302405 4.656972 0.000000 10 H 2.130416 4.305277 5.012614 2.635540 0.000000 11 H 1.088464 2.457705 4.305728 4.571824 2.494280 12 O 5.120459 6.129263 5.097508 3.164122 4.717637 13 S 5.368675 5.875960 4.432766 3.898583 5.479325 14 O 6.459476 6.710572 4.846883 4.803030 6.674719 15 H 4.601503 6.002720 4.925845 1.080774 3.716308 16 H 4.042496 5.933733 5.612336 1.080725 2.434772 17 C 4.219648 4.573509 2.638761 2.941849 4.657854 18 H 4.922011 5.561454 3.718777 2.705274 4.926022 19 H 4.881823 4.768975 2.442449 4.021973 5.614761 11 12 13 14 15 11 H 0.000000 12 O 5.985708 0.000000 13 S 6.300999 1.408768 0.000000 14 O 7.446335 2.614740 1.409185 0.000000 15 H 5.561002 2.997644 3.620305 4.271141 0.000000 16 H 4.763061 3.653345 4.644595 5.633012 1.799632 17 C 5.305786 3.579935 3.120809 3.365046 2.703015 18 H 6.004944 3.406420 3.142338 3.247154 2.091410 19 H 5.940179 4.250175 3.457231 3.347253 3.724958 16 17 18 19 16 H 0.000000 17 C 4.022523 0.000000 18 H 3.728608 1.080294 0.000000 19 H 5.102618 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447865 0.5826970 0.5279408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550817616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242805084E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031460 -0.000037758 -0.000048493 2 6 0.000001730 0.000014485 0.000024821 3 6 -0.000118945 0.000031048 0.000130963 4 6 -0.000180457 0.000021764 0.000118969 5 6 -0.000163916 -0.000043849 0.000056772 6 6 -0.000052964 -0.000058240 -0.000013908 7 1 0.000014142 -0.000000277 -0.000007842 8 1 0.000005709 0.000005423 0.000000840 9 6 -0.000257512 0.000046762 0.000164428 10 1 -0.000019119 -0.000007859 0.000006924 11 1 -0.000001628 -0.000008489 -0.000003849 12 8 0.000558371 0.000093774 -0.000137976 13 16 0.000633782 0.000073147 -0.000475398 14 8 -0.000177445 -0.000236774 -0.000131902 15 1 -0.000025090 0.000007228 0.000016992 16 1 -0.000025704 0.000001499 0.000014363 17 6 -0.000185196 0.000082303 0.000236649 18 1 -0.000025029 0.000007109 0.000025404 19 1 -0.000012189 0.000008704 0.000022245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633782 RMS 0.000156633 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018040729 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88538 # 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 -2.731437 -1.185719 -0.531363 2 6 0 -1.620392 -1.544487 0.140366 3 6 0 -0.766783 -0.558389 0.825513 4 6 0 -1.157815 0.871699 0.711240 5 6 0 -2.393554 1.174943 -0.030645 6 6 0 -3.132778 0.213360 -0.616167 7 1 0 -3.365577 -1.917970 -1.029339 8 1 0 -1.311838 -2.587104 0.215325 9 6 0 -0.429805 1.868856 1.241454 10 1 0 -2.678367 2.226189 -0.086399 11 1 0 -4.044272 0.440189 -1.166162 12 8 0 1.899353 1.242557 -0.848898 13 16 0 2.232534 -0.125926 -0.832336 14 8 0 3.212274 -0.928844 -0.215279 15 1 0 0.493052 1.719146 1.783653 16 1 0 -0.697842 2.912064 1.153256 17 6 0 0.313734 -0.964365 1.514230 18 1 0 0.961834 -0.299224 2.066118 19 1 0 0.608699 -1.999607 1.605407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 C 4.215544 3.778995 2.485574 1.343669 2.440503 10 H 3.441210 3.922847 3.498515 2.186996 1.090570 11 H 2.184052 3.394282 3.963062 3.470227 2.134041 12 O 5.238469 4.597267 3.627029 3.452223 4.370716 13 S 5.084757 4.219420 3.454185 3.856469 4.871926 14 O 5.957650 4.884687 4.129574 4.816437 5.990435 15 H 4.918827 4.221178 2.773514 2.143268 3.452582 16 H 4.874964 4.662392 3.486576 2.137766 2.700860 17 C 3.675121 2.442312 1.344123 2.486238 3.780567 18 H 4.601416 3.453563 2.143452 2.774827 4.222347 19 H 4.047803 2.705980 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 C 3.673892 5.302387 4.656876 0.000000 10 H 2.130404 4.305282 5.012606 2.635699 0.000000 11 H 1.088470 2.457695 4.305718 4.571878 2.494269 12 O 5.141571 6.143369 5.109854 3.191676 4.743886 13 S 5.380374 5.881249 4.440446 3.920180 5.495982 14 O 6.459491 6.701432 4.837647 4.818085 6.683599 15 H 4.601431 6.002546 4.925552 1.080768 3.716461 16 H 4.042619 5.933781 5.612267 1.080697 2.435087 17 C 4.219487 4.573449 2.638734 2.941836 4.657716 18 H 4.921711 5.561357 3.718792 2.705051 4.925657 19 H 4.881728 4.769007 2.442528 4.021934 5.614656 11 12 13 14 15 11 H 0.000000 12 O 6.005924 0.000000 13 S 6.311119 1.408556 0.000000 14 O 7.445528 2.615381 1.409017 0.000000 15 H 5.560975 3.022440 3.643280 4.289726 0.000000 16 H 4.763240 3.679850 4.664661 5.649289 1.799634 17 C 5.305609 3.601259 3.145020 3.375500 2.702957 18 H 6.004620 3.428315 3.169502 3.265834 2.091258 19 H 5.940062 4.266265 3.477084 3.352616 3.724818 16 17 18 19 16 H 0.000000 17 C 4.022473 0.000000 18 H 3.728299 1.080290 0.000000 19 H 5.102548 1.080297 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362080 0.5797635 0.5259349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0486147691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 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) = -0.126971444803E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029659 -0.000036372 -0.000043772 2 6 -0.000000443 0.000012057 0.000026876 3 6 -0.000112947 0.000024800 0.000127961 4 6 -0.000167169 0.000017432 0.000108937 5 6 -0.000150935 -0.000042758 0.000050784 6 6 -0.000047811 -0.000055071 -0.000013673 7 1 0.000013470 -0.000000061 -0.000007034 8 1 0.000005075 0.000004966 0.000001241 9 6 -0.000233389 0.000041887 0.000144444 10 1 -0.000017536 -0.000007471 0.000006153 11 1 -0.000001255 -0.000007937 -0.000003647 12 8 0.000528609 0.000090391 -0.000116538 13 16 0.000605582 0.000077162 -0.000452612 14 8 -0.000184364 -0.000214028 -0.000134106 15 1 -0.000022773 0.000006565 0.000014928 16 1 -0.000023074 0.000001484 0.000012149 17 6 -0.000183363 0.000073274 0.000231196 18 1 -0.000024823 0.000005970 0.000024689 19 1 -0.000012513 0.000007712 0.000022024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605582 RMS 0.000148547 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019812823 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15463 # 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 -2.730243 -1.187471 -0.533407 2 6 0 -1.620535 -1.544290 0.141533 3 6 0 -0.772009 -0.556997 0.831300 4 6 0 -1.165222 0.872439 0.716078 5 6 0 -2.400108 1.173387 -0.028230 6 6 0 -3.135214 0.210656 -0.617028 7 1 0 -3.360627 -1.920577 -1.034844 8 1 0 -1.309322 -2.586171 0.215812 9 6 0 -0.440059 1.870827 1.247794 10 1 0 -2.687743 2.223902 -0.082996 11 1 0 -4.046012 0.435798 -1.168875 12 8 0 1.916928 1.246524 -0.852743 13 16 0 2.241762 -0.123808 -0.840764 14 8 0 3.208302 -0.938273 -0.218409 15 1 0 0.481979 1.722613 1.791782 16 1 0 -0.709941 2.913526 1.159541 17 6 0 0.305591 -0.961379 1.525368 18 1 0 0.950557 -0.295027 2.079457 19 1 0 0.602177 -1.996076 1.617346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 C 4.215544 3.778936 2.485556 1.343638 2.440584 10 H 3.441241 3.922832 3.498481 2.187017 1.090557 11 H 2.184049 3.394239 3.963008 3.470252 2.134035 12 O 5.255712 4.614203 3.649530 3.478619 4.395676 13 S 5.093789 4.230841 3.473653 3.876056 4.887728 14 O 5.952112 4.880008 4.134022 4.824899 5.995793 15 H 4.918685 4.220964 2.773379 2.143177 3.452610 16 H 4.875025 4.662364 3.486563 2.137750 2.701027 17 C 3.675046 2.442283 1.344052 2.486187 3.780436 18 H 4.601283 3.453508 2.143306 2.774581 4.222030 19 H 4.047790 2.706027 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 C 3.673906 5.302348 4.656763 0.000000 10 H 2.130394 4.305286 5.012597 2.635858 0.000000 11 H 1.088475 2.457686 4.305709 4.571924 2.494261 12 O 5.162627 6.157619 5.122504 3.218291 4.769777 13 S 5.392012 5.886664 4.448571 3.941169 5.512348 14 O 6.459034 6.691959 4.828358 4.832322 6.691863 15 H 4.601354 6.002355 4.925247 1.080761 3.716614 16 H 4.042728 5.933802 5.612178 1.080669 2.435402 17 C 4.219320 4.573390 2.638718 2.941842 4.657563 18 H 4.921409 5.561258 3.718813 2.704885 4.925285 19 H 4.881617 4.769028 2.442609 4.021911 5.614531 11 12 13 14 15 11 H 0.000000 12 O 6.026098 0.000000 13 S 6.321149 1.408358 0.000000 14 O 7.444228 2.615983 1.408857 0.000000 15 H 5.560942 3.046186 3.665570 4.307437 0.000000 16 H 4.763404 3.705216 4.683927 5.664603 1.799632 17 C 5.305421 3.623073 3.169994 3.386299 2.702943 18 H 6.004287 3.450804 3.197533 3.285021 2.091218 19 H 5.939924 4.283032 3.497989 3.358695 3.724718 16 17 18 19 16 H 0.000000 17 C 4.022439 0.000000 18 H 3.728044 1.080287 0.000000 19 H 5.102493 1.080288 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276716 0.5768756 0.5239522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463745703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 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) = -0.127659919984E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-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 0.000028012 -0.000035193 -0.000039475 2 6 -0.000002412 0.000009760 0.000028677 3 6 -0.000107181 0.000018991 0.000125285 4 6 -0.000154845 0.000013434 0.000099654 5 6 -0.000139068 -0.000041712 0.000045432 6 6 -0.000043226 -0.000052248 -0.000013368 7 1 0.000012851 0.000000119 -0.000006306 8 1 0.000004499 0.000004528 0.000001591 9 6 -0.000211000 0.000037503 0.000125916 10 1 -0.000016096 -0.000007099 0.000005471 11 1 -0.000000943 -0.000007439 -0.000003447 12 8 0.000501597 0.000087010 -0.000097380 13 16 0.000579205 0.000080964 -0.000430190 14 8 -0.000190635 -0.000192885 -0.000136747 15 1 -0.000020600 0.000005966 0.000013032 16 1 -0.000020640 0.000001457 0.000010119 17 6 -0.000181996 0.000065106 0.000225962 18 1 -0.000024667 0.000004925 0.000023956 19 1 -0.000012856 0.000006814 0.000021817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579205 RMS 0.000141171 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021694345 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42388 # 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 -2.729072 -1.189253 -0.535369 2 6 0 -1.620775 -1.544191 0.142848 3 6 0 -0.777324 -0.555763 0.837232 4 6 0 -1.172451 0.873063 0.720760 5 6 0 -2.406478 1.171779 -0.025933 6 6 0 -3.137555 0.207937 -0.617908 7 1 0 -3.355724 -1.923171 -1.040245 8 1 0 -1.306991 -2.585351 0.216520 9 6 0 -0.449852 1.872675 1.253597 10 1 0 -2.696842 2.221575 -0.079787 11 1 0 -4.047644 0.431436 -1.171600 12 8 0 1.934525 1.250658 -0.856141 13 16 0 2.251004 -0.121475 -0.849289 14 8 0 3.203960 -0.947609 -0.221734 15 1 0 0.471414 1.725922 1.799272 16 1 0 -0.721365 2.914894 1.165016 17 6 0 0.297127 -0.958638 1.536909 18 1 0 0.938881 -0.291135 2.093332 19 1 0 0.595163 -1.992825 1.629845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 1.089140 2.133866 3.470285 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 C 4.215525 3.778862 2.485539 1.343610 2.440663 10 H 3.441271 3.922815 3.498439 2.187037 1.090543 11 H 2.184045 3.394196 3.962948 3.470273 2.134030 12 O 5.273064 4.631341 3.672165 3.504639 4.420381 13 S 5.102926 4.242538 3.493384 3.895408 4.903321 14 O 5.946229 4.875131 4.138306 4.832817 6.000597 15 H 4.918527 4.220739 2.773257 2.143093 3.452638 16 H 4.875061 4.662318 3.486550 2.137736 2.701188 17 C 3.674970 2.442258 1.343987 2.486139 3.780295 18 H 4.601149 3.453459 2.143169 2.774353 4.221709 19 H 4.047768 2.706070 2.139417 3.487722 4.665423 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 C 3.673912 5.302287 4.656630 0.000000 10 H 2.130385 4.305290 5.012586 2.636021 0.000000 11 H 1.088479 2.457678 4.305700 4.571963 2.494257 12 O 5.183630 6.172019 5.135464 3.243941 4.795306 13 S 5.403574 5.892196 4.457125 3.961488 5.528399 14 O 6.458100 6.682151 4.819020 4.845715 6.699503 15 H 4.601271 6.002143 4.924926 1.080754 3.716770 16 H 4.042822 5.933793 5.612067 1.080642 2.435720 17 C 4.219144 4.573332 2.638714 2.941867 4.657393 18 H 4.921100 5.561158 3.718842 2.704776 4.924900 19 H 4.881489 4.769040 2.442697 4.021904 5.614384 11 12 13 14 15 11 H 0.000000 12 O 6.046237 0.000000 13 S 6.331078 1.408174 0.000000 14 O 7.442431 2.616547 1.408705 0.000000 15 H 5.560904 3.068842 3.687099 4.324240 0.000000 16 H 4.763556 3.729411 4.702333 5.678925 1.799627 17 C 5.305220 3.645374 3.195688 3.397444 2.702975 18 H 6.003942 3.473878 3.226372 3.304705 2.091296 19 H 5.939764 4.300489 3.519924 3.365508 3.724661 16 17 18 19 16 H 0.000000 17 C 4.022423 0.000000 18 H 3.727843 1.080285 0.000000 19 H 5.102453 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191898 0.5740369 0.5219946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4486191378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 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) = -0.128311966338E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-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 0.000026496 -0.000034200 -0.000035511 2 6 -0.000004138 0.000007618 0.000030211 3 6 -0.000101543 0.000013695 0.000122749 4 6 -0.000143385 0.000009823 0.000091079 5 6 -0.000128243 -0.000040702 0.000040646 6 6 -0.000039167 -0.000049754 -0.000012981 7 1 0.000012272 0.000000262 -0.000005637 8 1 0.000003982 0.000004116 0.000001895 9 6 -0.000190372 0.000033556 0.000108843 10 1 -0.000014789 -0.000006747 0.000004868 11 1 -0.000000688 -0.000006994 -0.000003249 12 8 0.000477199 0.000083498 -0.000080367 13 16 0.000553983 0.000084410 -0.000407684 14 8 -0.000196208 -0.000173254 -0.000139705 15 1 -0.000018584 0.000005426 0.000011300 16 1 -0.000018405 0.000001402 0.000008270 17 6 -0.000180711 0.000057842 0.000220532 18 1 -0.000024518 0.000003979 0.000023168 19 1 -0.000013182 0.000006024 0.000021574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553983 RMS 0.000134369 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023673027 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69313 # 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 -2.727926 -1.191070 -0.537245 2 6 0 -1.621109 -1.544194 0.144305 3 6 0 -0.782719 -0.554684 0.843296 4 6 0 -1.179492 0.873573 0.725278 5 6 0 -2.412663 1.170119 -0.023753 6 6 0 -3.139806 0.205201 -0.618801 7 1 0 -3.350874 -1.925759 -1.045532 8 1 0 -1.304840 -2.584645 0.217446 9 6 0 -0.459172 1.874402 1.258850 10 1 0 -2.705663 2.219210 -0.076767 11 1 0 -4.049176 0.427098 -1.174321 12 8 0 1.952156 1.254958 -0.859104 13 16 0 2.260236 -0.118928 -0.857876 14 8 0 3.199248 -0.956852 -0.225274 15 1 0 0.461373 1.729077 1.806107 16 1 0 -0.732102 2.916173 1.169676 17 6 0 0.288357 -0.956139 1.548823 18 1 0 0.926826 -0.287540 2.107700 19 1 0 0.587669 -1.989849 1.642879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 C 4.215486 3.778770 2.485523 1.343583 2.440739 10 H 3.441300 3.922797 3.498388 2.187056 1.090529 11 H 2.184042 3.394154 3.962881 3.470289 2.134025 12 O 5.290540 4.648688 3.694931 3.530289 4.444846 13 S 5.112148 4.254479 3.513324 3.914481 4.918677 14 O 5.939998 4.870051 4.142419 4.840182 6.004844 15 H 4.918352 4.220500 2.773145 2.143016 3.452666 16 H 4.875073 4.662252 3.486536 2.137723 2.701344 17 C 3.674893 2.442240 1.343926 2.486092 3.780142 18 H 4.601012 3.453414 2.143041 2.774139 4.221379 19 H 4.047735 2.706110 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 C 3.673908 5.302201 4.656477 0.000000 10 H 2.130379 4.305295 5.012573 2.636188 0.000000 11 H 1.088483 2.457672 4.305693 4.571995 2.494256 12 O 5.204596 6.186586 5.148741 3.268630 4.820489 13 S 5.415041 5.897831 4.466077 3.981089 5.544112 14 O 6.456689 6.672009 4.809627 4.858257 6.706519 15 H 4.601181 6.001908 4.924587 1.080747 3.716930 16 H 4.042902 5.933752 5.611931 1.080616 2.436046 17 C 4.218958 4.573275 2.638726 2.941912 4.657203 18 H 4.920782 5.561057 3.718882 2.704724 4.924497 19 H 4.881343 4.769044 2.442792 4.021913 5.614214 11 12 13 14 15 11 H 0.000000 12 O 6.066359 0.000000 13 S 6.340897 1.408005 0.000000 14 O 7.440139 2.617075 1.408561 0.000000 15 H 5.560859 3.090400 3.707807 4.340124 0.000000 16 H 4.763695 3.752443 4.719840 5.692251 1.799618 17 C 5.305003 3.668146 3.222023 3.408916 2.703057 18 H 6.003580 3.497504 3.255926 3.324853 2.091495 19 H 5.939578 4.318624 3.542824 3.373043 3.724648 16 17 18 19 16 H 0.000000 17 C 4.022424 0.000000 18 H 3.727695 1.080283 0.000000 19 H 5.102428 1.080273 1.796925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107787 0.5712504 0.5200637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1556058855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930650637E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000025091 -0.000033365 -0.000031793 2 6 -0.000005600 0.000005645 0.000031461 3 6 -0.000095942 0.000008978 0.000120157 4 6 -0.000132697 0.000006638 0.000083143 5 6 -0.000118367 -0.000039714 0.000036348 6 6 -0.000035601 -0.000047574 -0.000012488 7 1 0.000011723 0.000000368 -0.000005016 8 1 0.000003522 0.000003733 0.000002156 9 6 -0.000171505 0.000030001 0.000093203 10 1 -0.000013601 -0.000006415 0.000004330 11 1 -0.000000483 -0.000006601 -0.000003048 12 8 0.000455211 0.000079746 -0.000065313 13 16 0.000529288 0.000087362 -0.000384692 14 8 -0.000201027 -0.000155040 -0.000142859 15 1 -0.000016728 0.000004940 0.000009722 16 1 -0.000016369 0.000001310 0.000006601 17 6 -0.000179129 0.000051499 0.000214541 18 1 -0.000024334 0.000003138 0.000022297 19 1 -0.000013451 0.000005352 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529288 RMS 0.000128000 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025738936 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96238 # 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 -2.726805 -1.192927 -0.539029 2 6 0 -1.621530 -1.544298 0.145900 3 6 0 -0.788180 -0.553756 0.849472 4 6 0 -1.186342 0.873975 0.729623 5 6 0 -2.418667 1.168406 -0.021687 6 6 0 -3.141973 0.202441 -0.619698 7 1 0 -3.346081 -1.928350 -1.050691 8 1 0 -1.302858 -2.584054 0.218582 9 6 0 -0.468020 1.876014 1.263554 10 1 0 -2.714218 2.216805 -0.073932 11 1 0 -4.050623 0.422775 -1.177023 12 8 0 1.969848 1.259424 -0.861646 13 16 0 2.269432 -0.116172 -0.866479 14 8 0 3.194162 -0.966007 -0.229046 15 1 0 0.451860 1.732087 1.812281 16 1 0 -0.742163 2.917368 1.173534 17 6 0 0.279308 -0.953867 1.561065 18 1 0 0.914427 -0.284220 2.122497 19 1 0 0.579726 -1.987132 1.656399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 1.089103 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187470 3.497528 3.922208 9 C 4.215425 3.778659 2.485507 1.343559 2.440815 10 H 3.441329 3.922778 3.498328 2.187075 1.090514 11 H 2.184038 3.394112 3.962805 3.470300 2.134021 12 O 5.308169 4.666262 3.717830 3.555593 4.469103 13 S 5.121427 4.266620 3.533406 3.933231 4.933770 14 O 5.933416 4.864760 4.146348 4.846998 6.008541 15 H 4.918158 4.220245 2.773045 2.142945 3.452695 16 H 4.875060 4.662165 3.486521 2.137711 2.701498 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.600874 3.453376 2.142922 2.773940 4.221038 19 H 4.047693 2.706148 2.139362 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 C 3.673895 5.302088 4.656299 0.000000 10 H 2.130375 4.305301 5.012559 2.636363 0.000000 11 H 1.088486 2.457667 4.305688 4.572019 2.494260 12 O 5.225559 6.201349 5.162346 3.292394 4.845363 13 S 5.426391 5.903551 4.475384 3.999936 5.559467 14 O 6.454803 6.661529 4.800170 4.869960 6.712920 15 H 4.601084 6.001646 4.924224 1.080739 3.717096 16 H 4.042969 5.933679 5.611770 1.080591 2.436383 17 C 4.218760 4.573218 2.638753 2.941978 4.656991 18 H 4.920452 5.560954 3.718935 2.704728 4.924072 19 H 4.881178 4.769041 2.442899 4.021939 5.614018 11 12 13 14 15 11 H 0.000000 12 O 6.086502 0.000000 13 S 6.350590 1.407848 0.000000 14 O 7.437357 2.617569 1.408426 0.000000 15 H 5.560808 3.110882 3.727651 4.355105 0.000000 16 H 4.763825 3.774353 4.736425 5.704601 1.799605 17 C 5.304768 3.691356 3.248892 3.420675 2.703189 18 H 6.003198 3.521628 3.286070 3.345412 2.091816 19 H 5.939366 4.337409 3.566583 3.381253 3.724679 16 17 18 19 16 H 0.000000 17 C 4.022442 0.000000 18 H 3.727598 1.080282 0.000000 19 H 5.102418 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024574 0.5685192 0.5181600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675748209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518340706E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023760 -0.000032662 -0.000028252 2 6 -0.000006767 0.000003850 0.000032428 3 6 -0.000090318 0.000004884 0.000117313 4 6 -0.000122695 0.000003906 0.000075781 5 6 -0.000109349 -0.000038741 0.000032468 6 6 -0.000032483 -0.000045678 -0.000011879 7 1 0.000011190 0.000000437 -0.000004427 8 1 0.000003119 0.000003382 0.000002374 9 6 -0.000154354 0.000026802 0.000078942 10 1 -0.000012522 -0.000006106 0.000003844 11 1 -0.000000325 -0.000006257 -0.000002843 12 8 0.000435401 0.000075612 -0.000051994 13 16 0.000504574 0.000089716 -0.000360879 14 8 -0.000205062 -0.000138102 -0.000146118 15 1 -0.000015037 0.000004506 0.000008287 16 1 -0.000014530 0.000001178 0.000005111 17 6 -0.000176900 0.000046065 0.000207704 18 1 -0.000024071 0.000002406 0.000021324 19 1 -0.000013632 0.000004802 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504574 RMS 0.000121931 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027899109 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23163 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725711 -1.194832 -0.540713 2 6 0 -1.622028 -1.544503 0.147628 3 6 0 -0.793693 -0.552967 0.855733 4 6 0 -1.193004 0.874274 0.733789 5 6 0 -2.424501 1.166638 -0.019734 6 6 0 -3.144066 0.199650 -0.620590 7 1 0 -3.341348 -1.930958 -1.055703 8 1 0 -1.301028 -2.583576 0.219924 9 6 0 -0.476410 1.877520 1.267716 10 1 0 -2.722521 2.214357 -0.071279 11 1 0 -4.051999 0.418450 -1.179689 12 8 0 1.987638 1.264054 -0.863784 13 16 0 2.278562 -0.113214 -0.875052 14 8 0 3.188700 -0.975084 -0.233074 15 1 0 0.442864 1.734964 1.817802 16 1 0 -0.751573 2.918486 1.176616 17 6 0 0.270018 -0.951798 1.573574 18 1 0 0.901730 -0.281145 2.137641 19 1 0 0.571384 -1.984650 1.670339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130001 1.089927 2.187468 3.497492 3.922210 9 C 4.215343 3.778529 2.485491 1.343536 2.440890 10 H 3.441358 3.922759 3.498258 2.187094 1.090499 11 H 2.184035 3.394070 3.962721 3.470307 2.134018 12 O 5.325989 4.684084 3.740870 3.580594 4.493204 13 S 5.130734 4.278910 3.553555 3.951617 4.948575 14 O 5.926481 4.859246 4.150076 4.853275 6.011698 15 H 4.917942 4.219972 2.772954 2.142880 3.452726 16 H 4.875020 4.662058 3.486506 2.137700 2.701651 17 C 3.674733 2.442225 1.343816 2.486003 3.779793 18 H 4.600731 3.453343 2.142810 2.773753 4.220682 19 H 4.047641 2.706184 2.139330 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 C 3.673872 5.301948 4.656097 0.000000 10 H 2.130373 4.305308 5.012545 2.636547 0.000000 11 H 1.088489 2.457664 4.305685 4.572037 2.494268 12 O 5.246569 6.216352 5.176293 3.315293 4.869983 13 S 5.437603 5.909333 4.484989 4.018003 5.574448 14 O 6.452448 6.650709 4.790627 4.880855 6.718723 15 H 4.600979 6.001356 4.923836 1.080731 3.717271 16 H 4.043024 5.933573 5.611582 1.080567 2.436734 17 C 4.218549 4.573163 2.638798 2.942064 4.656755 18 H 4.920108 5.560849 3.719001 2.704787 4.923622 19 H 4.880992 4.769031 2.443018 4.021981 5.613795 11 12 13 14 15 11 H 0.000000 12 O 6.106723 0.000000 13 S 6.360147 1.407705 0.000000 14 O 7.434093 2.618031 1.408299 0.000000 15 H 5.560751 3.130334 3.746601 4.369219 0.000000 16 H 4.763945 3.795215 4.752080 5.716018 1.799589 17 C 5.304514 3.714961 3.276163 3.432670 2.703370 18 H 6.002795 3.546180 3.316653 3.366314 2.092260 19 H 5.939126 4.356792 3.591065 3.390066 3.724754 16 17 18 19 16 H 0.000000 17 C 4.022477 0.000000 18 H 3.727548 1.080281 0.000000 19 H 5.102423 1.080263 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942471 0.5658460 0.5162836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847417463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 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) = -0.130076741680E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 0.000022476 -0.000032068 -0.000024829 2 6 -0.000007631 0.000002242 0.000033103 3 6 -0.000084629 0.000001449 0.000114058 4 6 -0.000113298 0.000001636 0.000068907 5 6 -0.000101100 -0.000037775 0.000028932 6 6 -0.000029772 -0.000044036 -0.000011146 7 1 0.000010663 0.000000469 -0.000003859 8 1 0.000002766 0.000003065 0.000002554 9 6 -0.000138848 0.000023939 0.000065998 10 1 -0.000011540 -0.000005821 0.000003403 11 1 -0.000000209 -0.000005960 -0.000002628 12 8 0.000417515 0.000070948 -0.000040159 13 16 0.000479416 0.000091413 -0.000336034 14 8 -0.000208299 -0.000122293 -0.000149394 15 1 -0.000013506 0.000004119 0.000006986 16 1 -0.000012881 0.000001009 0.000003791 17 6 -0.000173732 0.000041509 0.000199828 18 1 -0.000023695 0.000001787 0.000020239 19 1 -0.000013695 0.000004369 0.000020250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479416 RMS 0.000116052 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030171042 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50089 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724645 -1.196792 -0.542286 2 6 0 -1.622592 -1.544807 0.149481 3 6 0 -0.799237 -0.552305 0.862053 4 6 0 -1.199482 0.874480 0.737770 5 6 0 -2.430179 1.164813 -0.017892 6 6 0 -3.146096 0.196816 -0.621466 7 1 0 -3.336681 -1.933599 -1.060546 8 1 0 -1.299330 -2.583206 0.221464 9 6 0 -0.484363 1.878933 1.271352 10 1 0 -2.730594 2.211863 -0.068803 11 1 0 -4.053323 0.414104 -1.182304 12 8 0 2.005579 1.268849 -0.865528 13 16 0 2.287593 -0.110066 -0.883547 14 8 0 3.182857 -0.984103 -0.237381 15 1 0 0.434361 1.737727 1.822686 16 1 0 -0.760375 2.919536 1.178956 17 6 0 0.260537 -0.949903 1.586281 18 1 0 0.888793 -0.278275 2.153038 19 1 0 0.562703 -1.982369 1.684620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458092 2.438990 2.875718 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089933 2.187466 3.497446 3.922213 9 C 4.215237 3.778379 2.485475 1.343514 2.440966 10 H 3.441388 3.922739 3.498179 2.187112 1.090484 11 H 2.184032 3.394030 3.962627 3.470308 2.134015 12 O 5.344052 4.702183 3.764058 3.605345 4.517218 13 S 5.140035 4.291290 3.573684 3.969596 4.963068 14 O 5.919188 4.853493 4.153587 4.859027 6.014332 15 H 4.917704 4.219680 2.772873 2.142821 3.452759 16 H 4.874955 4.661930 3.486491 2.137690 2.701804 17 C 3.674651 2.442228 1.343767 2.485960 3.779595 18 H 4.600585 3.453317 2.142705 2.773576 4.220310 19 H 4.047579 2.706220 2.139295 3.487607 4.664830 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493259 0.000000 9 C 3.673840 5.301779 4.655869 0.000000 10 H 2.130374 4.305316 5.012530 2.636743 0.000000 11 H 1.088492 2.457663 4.305684 4.572048 2.494280 12 O 5.267692 6.231649 5.190598 3.337405 4.894424 13 S 5.448654 5.915155 4.494829 4.035275 5.589040 14 O 6.449631 6.639542 4.780970 4.890987 6.723952 15 H 4.600865 6.001035 4.923419 1.080723 3.717456 16 H 4.043067 5.933435 5.611367 1.080544 2.437103 17 C 4.218324 4.573109 2.638861 2.942171 4.656493 18 H 4.919748 5.560743 3.719081 2.704899 4.923143 19 H 4.880786 4.769016 2.443153 4.022038 5.613545 11 12 13 14 15 11 H 0.000000 12 O 6.127090 0.000000 13 S 6.369555 1.407574 0.000000 14 O 7.430355 2.618463 1.408180 0.000000 15 H 5.560688 3.148821 3.764639 4.382519 0.000000 16 H 4.764058 3.815126 4.766814 5.726560 1.799570 17 C 5.304240 3.738904 3.303684 3.444832 2.703601 18 H 6.002367 3.571071 3.347504 3.387481 2.092823 19 H 5.938858 4.376707 3.616109 3.399386 3.724869 16 17 18 19 16 H 0.000000 17 C 4.022528 0.000000 18 H 3.727545 1.080280 0.000000 19 H 5.102441 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861710 0.5632333 0.5144340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3073060099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 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) = -0.130606994585E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 0.000021207 -0.000031564 -0.000021474 2 6 -0.000008188 0.000000817 0.000033478 3 6 -0.000078863 -0.000001319 0.000110274 4 6 -0.000104443 -0.000000173 0.000062443 5 6 -0.000093535 -0.000036800 0.000025679 6 6 -0.000027435 -0.000042616 -0.000010281 7 1 0.000010132 0.000000463 -0.000003306 8 1 0.000002466 0.000002783 0.000002695 9 6 -0.000124898 0.000021394 0.000054298 10 1 -0.000010643 -0.000005559 0.000002996 11 1 -0.000000131 -0.000005705 -0.000002403 12 8 0.000401289 0.000065598 -0.000029548 13 16 0.000453540 0.000092446 -0.000310091 14 8 -0.000210739 -0.000107454 -0.000152610 15 1 -0.000012128 0.000003778 0.000005805 16 1 -0.000011416 0.000000811 0.000002636 17 6 -0.000169417 0.000037774 0.000190827 18 1 -0.000023179 0.000001280 0.000019045 19 1 -0.000013619 0.000004045 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453540 RMS 0.000110285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032584791 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.77014 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723608 -1.198819 -0.543738 2 6 0 -1.623207 -1.545204 0.151453 3 6 0 -0.804792 -0.551751 0.868400 4 6 0 -1.205784 0.874603 0.741561 5 6 0 -2.435716 1.162928 -0.016159 6 6 0 -3.148078 0.193926 -0.622317 7 1 0 -3.332085 -1.936293 -1.065193 8 1 0 -1.297740 -2.582937 0.223197 9 6 0 -0.491912 1.880267 1.274477 10 1 0 -2.738465 2.209316 -0.066506 11 1 0 -4.054617 0.409714 -1.184848 12 8 0 2.023731 1.273807 -0.866886 13 16 0 2.296488 -0.106738 -0.891915 14 8 0 3.176628 -0.993085 -0.241993 15 1 0 0.426322 1.740401 1.826952 16 1 0 -0.768622 2.920529 1.180593 17 6 0 0.250919 -0.948145 1.599107 18 1 0 0.875683 -0.275564 2.168586 19 1 0 0.553761 -1.980249 1.699152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 1.089049 2.133880 3.470295 3.960637 3.392509 8 H 2.130040 1.089939 2.187465 3.497391 3.922217 9 C 4.215109 3.778209 2.485459 1.343493 2.441043 10 H 3.441418 3.922720 3.498090 2.187131 1.090468 11 H 2.184030 3.393989 3.962525 3.470306 2.134012 12 O 5.362418 4.720592 3.787403 3.629908 4.541221 13 S 5.149294 4.303697 3.593700 3.987127 4.977223 14 O 5.911528 4.847478 4.156856 4.864275 6.016460 15 H 4.917443 4.219367 2.772801 2.142767 3.452795 16 H 4.874866 4.661783 3.486475 2.137680 2.701958 17 C 3.674566 2.442239 1.343722 2.485917 3.779381 18 H 4.600434 3.453297 2.142606 2.773408 4.219921 19 H 4.047510 2.706256 2.139257 3.487572 4.664635 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 C 3.673798 5.301582 4.655614 0.000000 10 H 2.130377 4.305326 5.012516 2.636950 0.000000 11 H 1.088494 2.457665 4.305685 4.572054 2.494297 12 O 5.289003 6.247306 5.205279 3.358822 4.918769 13 S 5.459522 5.920991 4.504832 4.051743 5.603228 14 O 6.446359 6.628020 4.771163 4.900410 6.728632 15 H 4.600743 6.000683 4.922974 1.080715 3.717652 16 H 4.043100 5.933263 5.611124 1.080522 2.437490 17 C 4.218084 4.573057 2.638943 2.942296 4.656206 18 H 4.919371 5.560635 3.719177 2.705061 4.922634 19 H 4.880560 4.768997 2.443303 4.022110 5.613266 11 12 13 14 15 11 H 0.000000 12 O 6.147688 0.000000 13 S 6.378798 1.407455 0.000000 14 O 7.426151 2.618867 1.408068 0.000000 15 H 5.560619 3.166415 3.781757 4.395072 0.000000 16 H 4.764165 3.834201 4.780642 5.736299 1.799549 17 C 5.303945 3.763118 3.331292 3.457085 2.703879 18 H 6.001915 3.596199 3.378439 3.408823 2.093503 19 H 5.938563 4.397072 3.641534 3.409101 3.725025 16 17 18 19 16 H 0.000000 17 C 4.022594 0.000000 18 H 3.727584 1.080278 0.000000 19 H 5.102473 1.080259 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782531 0.5606837 0.5126101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354677160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109821255E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019930 -0.000031117 -0.000018176 2 6 -0.000008432 -0.000000423 0.000033565 3 6 -0.000073033 -0.000003433 0.000105894 4 6 -0.000096085 -0.000001545 0.000056313 5 6 -0.000086570 -0.000035808 0.000022666 6 6 -0.000025440 -0.000041398 -0.000009288 7 1 0.000009588 0.000000421 -0.000002765 8 1 0.000002211 0.000002537 0.000002801 9 6 -0.000112393 0.000019166 0.000043758 10 1 -0.000009821 -0.000005319 0.000002618 11 1 -0.000000087 -0.000005488 -0.000002166 12 8 0.000386461 0.000059388 -0.000019908 13 16 0.000426839 0.000092876 -0.000283132 14 8 -0.000212403 -0.000093426 -0.000155705 15 1 -0.000010898 0.000003481 0.000004739 16 1 -0.000010123 0.000000598 0.000001632 17 6 -0.000163841 0.000034792 0.000180719 18 1 -0.000022509 0.000000880 0.000017752 19 1 -0.000013394 0.000003820 0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426839 RMS 0.000104586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035183952 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.03940 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722603 -1.200924 -0.545053 2 6 0 -1.623857 -1.545691 0.153539 3 6 0 -0.810333 -0.551288 0.874740 4 6 0 -1.211920 0.874656 0.745153 5 6 0 -2.441130 1.160978 -0.014537 6 6 0 -3.150026 0.190966 -0.623130 7 1 0 -3.327567 -1.939062 -1.069610 8 1 0 -1.296231 -2.582763 0.225116 9 6 0 -0.499091 1.881540 1.277110 10 1 0 -2.746160 2.206712 -0.064388 11 1 0 -4.055904 0.405252 -1.187304 12 8 0 2.042159 1.278926 -0.867851 13 16 0 2.305210 -0.103243 -0.900107 14 8 0 3.170003 -1.002055 -0.246937 15 1 0 0.418712 1.743011 1.830620 16 1 0 -0.776376 2.921477 1.181567 17 6 0 0.241228 -0.946487 1.611973 18 1 0 0.862472 -0.272959 2.184174 19 1 0 0.544639 -1.978246 1.713841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960598 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922222 9 C 4.214958 3.778019 2.485443 1.343473 2.441122 10 H 3.441449 3.922701 3.497992 2.187150 1.090453 11 H 2.184028 3.393949 3.962414 3.470299 2.134011 12 O 5.381154 4.739344 3.810908 3.654347 4.565297 13 S 5.158476 4.316062 3.613507 4.004169 4.991015 14 O 5.903493 4.841179 4.159859 4.869038 6.018100 15 H 4.917158 4.219035 2.772736 2.142718 3.452834 16 H 4.874752 4.661616 3.486458 2.137670 2.702115 17 C 3.674479 2.442257 1.343680 2.485875 3.779151 18 H 4.600279 3.453283 2.142513 2.773248 4.219514 19 H 4.047432 2.706293 2.139217 3.487535 4.664422 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 C 3.673746 5.301356 4.655333 0.000000 10 H 2.130383 4.305339 5.012502 2.637171 0.000000 11 H 1.088497 2.457668 4.305689 4.572054 2.494319 12 O 5.310587 6.263394 5.220352 3.379638 4.943110 13 S 5.470181 5.926815 4.514922 4.067400 5.616997 14 O 6.442638 6.616130 4.761168 4.909185 6.732792 15 H 4.600612 6.000300 4.922499 1.080707 3.717861 16 H 4.043123 5.933061 5.610856 1.080501 2.437898 17 C 4.217830 4.573006 2.639044 2.942438 4.655892 18 H 4.918977 5.560525 3.719288 2.705271 4.922096 19 H 4.880314 4.768974 2.443470 4.022195 5.612961 11 12 13 14 15 11 H 0.000000 12 O 6.168609 0.000000 13 S 6.387865 1.407348 0.000000 14 O 7.421491 2.619245 1.407963 0.000000 15 H 5.560545 3.183191 3.797946 4.406953 0.000000 16 H 4.764268 3.852561 4.793586 5.745314 1.799524 17 C 5.303630 3.787525 3.358813 3.469345 2.704201 18 H 6.001438 3.621446 3.409264 3.430245 2.094292 19 H 5.938240 4.417790 3.667147 3.419084 3.725218 16 17 18 19 16 H 0.000000 17 C 4.022674 0.000000 18 H 3.727663 1.080277 0.000000 19 H 5.102517 1.080260 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705192 0.5582002 0.5108111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694551286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 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) = -0.131585692401E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018630 -0.000030711 -0.000014930 2 6 -0.000008383 -0.000001489 0.000033361 3 6 -0.000067167 -0.000004915 0.000100902 4 6 -0.000088187 -0.000002501 0.000050481 5 6 -0.000080151 -0.000034794 0.000019858 6 6 -0.000023751 -0.000040351 -0.000008183 7 1 0.000009030 0.000000344 -0.000002237 8 1 0.000001999 0.000002325 0.000002872 9 6 -0.000101215 0.000017245 0.000034287 10 1 -0.000009067 -0.000005100 0.000002265 11 1 -0.000000075 -0.000005306 -0.000001917 12 8 0.000372782 0.000052108 -0.000011008 13 16 0.000399378 0.000092846 -0.000255374 14 8 -0.000213339 -0.000080050 -0.000158630 15 1 -0.000009803 0.000003227 0.000003773 16 1 -0.000008992 0.000000377 0.000000772 17 6 -0.000156993 0.000032480 0.000169626 18 1 -0.000021680 0.000000586 0.000016383 19 1 -0.000013015 0.000003677 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399378 RMS 0.000098954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038031926 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30865 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721632 -1.203120 -0.546219 2 6 0 -1.624526 -1.546264 0.155730 3 6 0 -0.815833 -0.550893 0.881037 4 6 0 -1.217898 0.874650 0.748538 5 6 0 -2.446440 1.158959 -0.013025 6 6 0 -3.151959 0.187918 -0.623894 7 1 0 -3.323134 -1.941930 -1.073765 8 1 0 -1.294774 -2.582674 0.227214 9 6 0 -0.505937 1.882771 1.279265 10 1 0 -2.753710 2.204041 -0.062454 11 1 0 -4.057211 0.400689 -1.189648 12 8 0 2.060930 1.284202 -0.868411 13 16 0 2.313719 -0.099591 -0.908076 14 8 0 3.162971 -1.011042 -0.252245 15 1 0 0.411496 1.745588 1.833708 16 1 0 -0.783698 2.922392 1.181917 17 6 0 0.231529 -0.944885 1.624792 18 1 0 0.849240 -0.270408 2.199691 19 1 0 0.535428 -1.976311 1.728587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 1.089014 2.133888 3.470273 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 C 4.214785 3.777810 2.485426 1.343453 2.441203 10 H 3.441482 3.922683 3.497886 2.187169 1.090437 11 H 2.184027 3.393910 3.962294 3.470288 2.134009 12 O 5.400322 4.758465 3.834568 3.678719 4.589527 13 S 5.167541 4.328316 3.633001 4.020676 5.004416 14 O 5.895071 4.834566 4.162565 4.873337 6.019271 15 H 4.916851 4.218683 2.772678 2.142674 3.452877 16 H 4.874617 4.661431 3.486441 2.137661 2.702275 17 C 3.674389 2.442282 1.343640 2.485833 3.778905 18 H 4.600120 3.453274 2.142426 2.773096 4.219089 19 H 4.047346 2.706330 2.139174 3.487496 4.664191 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 C 3.673687 5.301102 4.655027 0.000000 10 H 2.130391 4.305353 5.012489 2.637406 0.000000 11 H 1.088499 2.457674 4.305695 4.572050 2.494345 12 O 5.332527 6.279988 5.235826 3.399941 4.967538 13 S 5.480607 5.932603 4.525020 4.082239 5.630331 14 O 6.438475 6.603863 4.750937 4.917372 6.736460 15 H 4.600474 5.999888 4.921995 1.080699 3.718083 16 H 4.043137 5.932829 5.610562 1.080482 2.438326 17 C 4.217561 4.572957 2.639163 2.942597 4.655554 18 H 4.918566 5.560414 3.719414 2.705525 4.921529 19 H 4.880049 4.768948 2.443653 4.022293 5.612629 11 12 13 14 15 11 H 0.000000 12 O 6.189946 0.000000 13 S 6.396742 1.407252 0.000000 14 O 7.416382 2.619599 1.407866 0.000000 15 H 5.560465 3.199211 3.813202 4.418237 0.000000 16 H 4.764366 3.870326 4.805668 5.753687 1.799497 17 C 5.303294 3.812033 3.386068 3.481521 2.704566 18 H 6.000938 3.646677 3.439781 3.451648 2.095185 19 H 5.937892 4.438750 3.692748 3.429201 3.725445 16 17 18 19 16 H 0.000000 17 C 4.022767 0.000000 18 H 3.727777 1.080275 0.000000 19 H 5.102571 1.080263 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629964 0.5557861 0.5090360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095541420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 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) = -0.132034994413E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017305 -0.000030323 -0.000011759 2 6 -0.000008057 -0.000002389 0.000032881 3 6 -0.000061310 -0.000005803 0.000095347 4 6 -0.000080731 -0.000003075 0.000044900 5 6 -0.000074231 -0.000033754 0.000017240 6 6 -0.000022338 -0.000039449 -0.000006979 7 1 0.000008455 0.000000236 -0.000001725 8 1 0.000001828 0.000002147 0.000002905 9 6 -0.000091253 0.000015628 0.000025800 10 1 -0.000008371 -0.000004902 0.000001933 11 1 -0.000000091 -0.000005156 -0.000001658 12 8 0.000360003 0.000043578 -0.000002651 13 16 0.000371385 0.000092530 -0.000227135 14 8 -0.000213612 -0.000067188 -0.000161356 15 1 -0.000008833 0.000003015 0.000002899 16 1 -0.000008011 0.000000163 0.000000040 17 6 -0.000148947 0.000030750 0.000157746 18 1 -0.000020698 0.000000390 0.000014961 19 1 -0.000012494 0.000003602 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371385 RMS 0.000093422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041199403 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57791 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720697 -1.205418 -0.547218 2 6 0 -1.625193 -1.546915 0.158018 3 6 0 -0.821264 -0.550546 0.887255 4 6 0 -1.223726 0.874599 0.751705 5 6 0 -2.451665 1.156867 -0.011626 6 6 0 -3.153892 0.184766 -0.624595 7 1 0 -3.318796 -1.944922 -1.077619 8 1 0 -1.293337 -2.582662 0.229484 9 6 0 -0.512484 1.883979 1.280954 10 1 0 -2.761143 2.201296 -0.060709 11 1 0 -4.058563 0.395996 -1.191859 12 8 0 2.080107 1.289625 -0.868536 13 16 0 2.321973 -0.095794 -0.915779 14 8 0 3.155520 -1.020071 -0.257946 15 1 0 0.404641 1.748164 1.836227 16 1 0 -0.790654 2.923289 1.181676 17 6 0 0.221895 -0.943296 1.637479 18 1 0 0.836071 -0.267853 2.215022 19 1 0 0.526225 -1.974395 1.743291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470256 3.960486 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 C 4.214593 3.777583 2.485408 1.343434 2.441286 10 H 3.441516 3.922666 3.497771 2.187189 1.090421 11 H 2.184027 3.393871 3.962166 3.470274 2.134009 12 O 5.419982 4.777973 3.858365 3.703071 4.613987 13 S 5.176450 4.340382 3.652077 4.036601 5.017397 14 O 5.886252 4.827609 4.164943 4.877188 6.019988 15 H 4.916523 4.218312 2.772627 2.142635 3.452923 16 H 4.874461 4.661229 3.486424 2.137652 2.702439 17 C 3.674297 2.442313 1.343603 2.485791 3.778644 18 H 4.599956 3.453271 2.142344 2.772951 4.218648 19 H 4.047254 2.706369 2.139129 3.487455 4.663944 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 C 3.673619 5.300824 4.654696 0.000000 10 H 2.130402 4.305370 5.012477 2.637654 0.000000 11 H 1.088501 2.457683 4.305705 4.572042 2.494375 12 O 5.354901 6.297155 5.251703 3.419808 4.992137 13 S 5.490774 5.938328 4.535042 4.096252 5.643212 14 O 6.433875 6.591205 4.740423 4.925035 6.739660 15 H 4.600328 5.999447 4.921464 1.080690 3.718318 16 H 4.043145 5.932571 5.610246 1.080464 2.438775 17 C 4.217279 4.572910 2.639299 2.942771 4.655193 18 H 4.918139 5.560302 3.719553 2.705820 4.920935 19 H 4.879767 4.768919 2.443851 4.022402 5.612273 11 12 13 14 15 11 H 0.000000 12 O 6.211793 0.000000 13 S 6.405413 1.407167 0.000000 14 O 7.410832 2.619930 1.407776 0.000000 15 H 5.560382 3.214527 3.827516 4.428998 0.000000 16 H 4.764463 3.887608 4.816911 5.761501 1.799468 17 C 5.302940 3.836535 3.412875 3.493521 2.704969 18 H 6.000414 3.671743 3.469787 3.472931 2.096174 19 H 5.937520 4.459823 3.718132 3.439313 3.725704 16 17 18 19 16 H 0.000000 17 C 4.022871 0.000000 18 H 3.727925 1.080274 0.000000 19 H 5.102636 1.080268 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557135 0.5534456 0.5072846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561345057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 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) = -0.132458173737E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015971 -0.000029934 -0.000008688 2 6 -0.000007475 -0.000003129 0.000032145 3 6 -0.000055533 -0.000006147 0.000089286 4 6 -0.000073709 -0.000003304 0.000039571 5 6 -0.000068768 -0.000032684 0.000014805 6 6 -0.000021178 -0.000038666 -0.000005692 7 1 0.000007866 0.000000099 -0.000001240 8 1 0.000001694 0.000002000 0.000002909 9 6 -0.000082392 0.000014301 0.000018203 10 1 -0.000007731 -0.000004724 0.000001623 11 1 -0.000000127 -0.000005033 -0.000001391 12 8 0.000347887 0.000033615 0.000005327 13 16 0.000343174 0.000092195 -0.000198858 14 8 -0.000213260 -0.000054766 -0.000163824 15 1 -0.000007978 0.000002842 0.000002107 16 1 -0.000007163 -0.000000038 -0.000000579 17 6 -0.000139849 0.000029515 0.000145333 18 1 -0.000019583 0.000000281 0.000013521 19 1 -0.000011846 0.000003579 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347887 RMS 0.000088048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044757862 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84716 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719801 -1.207832 -0.548034 2 6 0 -1.625839 -1.547639 0.160395 3 6 0 -0.826593 -0.550223 0.893354 4 6 0 -1.229409 0.874518 0.754639 5 6 0 -2.456821 1.154697 -0.010342 6 6 0 -3.155843 0.181493 -0.625219 7 1 0 -3.314560 -1.948063 -1.081136 8 1 0 -1.291886 -2.582715 0.231916 9 6 0 -0.518765 1.885186 1.282182 10 1 0 -2.768489 2.198471 -0.059156 11 1 0 -4.059988 0.391142 -1.193911 12 8 0 2.099737 1.295181 -0.868186 13 16 0 2.329933 -0.091865 -0.923173 14 8 0 3.147639 -1.029169 -0.264071 15 1 0 0.398117 1.750775 1.838182 16 1 0 -0.797304 2.924184 1.180874 17 6 0 0.212398 -0.941677 1.649949 18 1 0 0.823050 -0.265239 2.230055 19 1 0 0.517129 -1.972448 1.757852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130157 1.089965 2.187469 3.497086 3.922246 9 C 4.214381 3.777341 2.485390 1.343416 2.441371 10 H 3.441551 3.922651 3.497650 2.187208 1.090405 11 H 2.184028 3.393833 3.962030 3.470256 2.134009 12 O 5.440176 4.797866 3.882261 3.727429 4.638734 13 S 5.185164 4.352187 3.670629 4.051896 5.029930 14 O 5.877023 4.820277 4.166958 4.880608 6.020267 15 H 4.916177 4.217926 2.772582 2.142599 3.452973 16 H 4.874287 4.661013 3.486407 2.137644 2.702605 17 C 3.674202 2.442351 1.343568 2.485750 3.778370 18 H 4.599788 3.453273 2.142267 2.772812 4.218193 19 H 4.047155 2.706408 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 C 3.673544 5.300522 4.654344 0.000000 10 H 2.130415 4.305389 5.012467 2.637915 0.000000 11 H 1.088504 2.457694 4.305717 4.572031 2.494409 12 O 5.377774 6.314950 5.267961 3.439294 5.016980 13 S 5.500658 5.943966 4.544902 4.109428 5.655623 14 O 6.428842 6.578144 4.729576 4.932229 6.742419 15 H 4.600176 5.998983 4.920909 1.080683 3.718564 16 H 4.043146 5.932289 5.609909 1.080446 2.439243 17 C 4.216984 4.572863 2.639450 2.942958 4.654810 18 H 4.917698 5.560189 3.719706 2.706152 4.920316 19 H 4.879469 4.768888 2.444063 4.022522 5.611896 11 12 13 14 15 11 H 0.000000 12 O 6.234228 0.000000 13 S 6.413867 1.407093 0.000000 14 O 7.404848 2.620240 1.407692 0.000000 15 H 5.560296 3.229165 3.840875 4.439305 0.000000 16 H 4.764558 3.904503 4.827336 5.768833 1.799437 17 C 5.302568 3.860904 3.439053 3.505248 2.705406 18 H 5.999870 3.696476 3.499085 3.493989 2.097248 19 H 5.937126 4.480862 3.743093 3.449279 3.725991 16 17 18 19 16 H 0.000000 17 C 4.022985 0.000000 18 H 3.728103 1.080271 0.000000 19 H 5.102710 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487009 0.5511837 0.5055574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0096783356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 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) = -0.132855843059E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014643 -0.000029522 -0.000005765 2 6 -0.000006659 -0.000003714 0.000031183 3 6 -0.000049897 -0.000006022 0.000082856 4 6 -0.000067117 -0.000003232 0.000034488 5 6 -0.000063745 -0.000031594 0.000012561 6 6 -0.000020227 -0.000037986 -0.000004356 7 1 0.000007267 -0.000000060 -0.000000784 8 1 0.000001593 0.000001889 0.000002881 9 6 -0.000074526 0.000013253 0.000011399 10 1 -0.000007146 -0.000004563 0.000001339 11 1 -0.000000184 -0.000004934 -0.000001117 12 8 0.000336217 0.000022080 0.000013047 13 16 0.000315217 0.000092016 -0.000170947 14 8 -0.000212403 -0.000042645 -0.000166055 15 1 -0.000007226 0.000002704 0.000001390 16 1 -0.000006438 -0.000000216 -0.000001100 17 6 -0.000129926 0.000028700 0.000132676 18 1 -0.000018355 0.000000246 0.000012085 19 1 -0.000011086 0.000003600 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336217 RMS 0.000082913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048827433 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.11640 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -2.766594 -1.137242 -0.432202 2 6 0 -1.612201 -1.553247 0.144132 3 6 0 -0.632348 -0.604027 0.661529 4 6 0 -0.931653 0.813409 0.528714 5 6 0 -2.175142 1.198072 -0.124526 6 6 0 -3.057720 0.272185 -0.573718 7 1 0 -3.505147 -1.847583 -0.804390 8 1 0 -1.384288 -2.612422 0.255869 9 6 0 0.011686 1.761302 0.853778 10 1 0 -2.372672 2.265528 -0.228813 11 1 0 -3.994800 0.555402 -1.047573 12 8 0 1.399381 1.190565 -0.523171 13 16 0 1.930276 -0.169337 -0.579495 14 8 0 3.206374 -0.647386 -0.148290 15 1 0 0.818461 1.591732 1.558820 16 1 0 -0.093560 2.799038 0.557820 17 6 0 0.594602 -1.039222 1.109749 18 1 0 1.197603 -0.470660 1.810942 19 1 0 0.849643 -2.091343 1.130168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456740 1.459051 0.000000 4 C 2.845243 2.492411 1.454767 0.000000 5 C 2.428615 2.821141 2.499131 1.456350 0.000000 6 C 1.446121 2.436603 2.859372 2.455289 1.355723 7 H 1.090216 2.137656 3.456635 3.934580 3.392218 8 H 2.135501 1.089165 2.182573 3.466359 3.910245 9 C 4.215938 3.758569 2.458967 1.376246 2.461000 10 H 3.431528 3.911578 3.472143 2.181521 1.090576 11 H 2.179958 3.397549 3.946059 3.454579 2.139204 12 O 4.773082 4.128369 2.958378 2.585039 3.596692 13 S 4.797825 3.871432 2.880302 3.222507 4.351007 14 O 5.999743 4.911697 3.923452 4.440217 5.689200 15 H 4.925859 4.219047 2.780528 2.174811 3.456918 16 H 4.859995 4.628153 3.447013 2.155451 2.713240 17 C 3.699305 2.463051 1.376845 2.469675 3.768342 18 H 4.603356 3.441693 2.165100 2.797619 4.231562 19 H 4.053206 2.706011 2.151286 3.460108 4.641534 6 7 8 9 10 6 C 0.000000 7 H 2.178720 0.000000 8 H 3.436502 2.491419 0.000000 9 C 3.698170 5.304874 4.629870 0.000000 10 H 2.135806 4.304820 5.000621 2.666722 0.000000 11 H 1.087598 2.464394 4.306836 4.595786 2.495234 12 O 4.551014 5.776143 4.776864 2.036524 3.933265 13 S 5.007502 5.693058 4.201527 3.076138 4.956501 14 O 6.345509 6.849486 5.009879 4.124555 6.294228 15 H 4.616677 6.008930 4.921859 1.084770 3.719270 16 H 4.056058 5.923313 5.571450 1.084235 2.469368 17 C 4.230048 4.596229 2.668347 2.871976 4.638732 18 H 4.934187 5.554434 3.697507 2.702632 4.939048 19 H 4.874113 4.771387 2.454867 3.952396 5.586812 11 12 13 14 15 11 H 0.000000 12 O 5.456704 0.000000 13 S 5.987560 1.460943 0.000000 14 O 7.356108 2.604578 1.429299 0.000000 15 H 5.570884 2.198429 2.984943 3.691884 0.000000 16 H 4.778165 2.446344 3.768374 4.823484 1.814215 17 C 5.315964 2.878549 2.322556 2.925329 2.678375 18 H 6.015394 2.872015 2.518292 2.811580 2.112055 19 H 5.934345 3.715732 2.790129 3.045266 3.708066 16 17 18 19 16 H 0.000000 17 C 3.938329 0.000000 18 H 3.732070 1.085608 0.000000 19 H 5.013287 1.082784 1.791966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252778 0.6934965 0.5933530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6684452125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.021078 -0.003764 -0.017993 Rot= 0.999996 -0.000246 -0.001393 0.002336 Ang= -0.31 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) = -0.392382385525E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159627 0.000282086 0.000022614 2 6 0.000266810 0.000150213 0.000259747 3 6 -0.000446994 0.000341981 -0.000528882 4 6 -0.000240529 -0.000754034 -0.000498890 5 6 0.000481527 -0.000002527 0.000211928 6 6 -0.000014647 -0.000253650 0.000087837 7 1 0.000005001 0.000003170 0.000008715 8 1 0.000003668 0.000009173 0.000010391 9 6 0.002607390 -0.000544878 -0.001912583 10 1 0.000025625 -0.000005697 0.000006167 11 1 0.000005587 0.000011966 0.000018209 12 8 -0.002288025 0.001041960 0.002076467 13 16 -0.001713091 -0.001077047 0.001855370 14 8 -0.000128760 0.000378198 0.000183354 15 1 -0.000186721 0.000057096 0.000053569 16 1 0.000152947 -0.000074265 -0.000175184 17 6 0.001700737 0.000533497 -0.001635045 18 1 -0.000117562 -0.000116586 0.000043407 19 1 0.000046662 0.000019344 -0.000087188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607390 RMS 0.000807811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003700 at pt 43 Maximum DWI gradient std dev = 0.071752969 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767178 -1.135817 -0.431802 2 6 0 -1.611143 -1.552120 0.145581 3 6 0 -0.633477 -0.602320 0.658364 4 6 0 -0.931333 0.809641 0.525517 5 6 0 -2.172477 1.197588 -0.123356 6 6 0 -3.057582 0.271196 -0.572917 7 1 0 -3.504660 -1.847540 -0.803645 8 1 0 -1.383839 -2.611338 0.257051 9 6 0 0.029107 1.755653 0.838113 10 1 0 -2.370349 2.264889 -0.227712 11 1 0 -3.994378 0.556629 -1.045844 12 8 0 1.386493 1.195078 -0.510741 13 16 0 1.924847 -0.171636 -0.573981 14 8 0 3.205785 -0.645321 -0.147209 15 1 0 0.814851 1.591091 1.568632 16 1 0 -0.075604 2.792203 0.536006 17 6 0 0.605508 -1.034681 1.096223 18 1 0 1.193219 -0.474638 1.817436 19 1 0 0.855473 -2.088195 1.119392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.454743 1.456330 0.000000 4 C 2.841055 2.486846 1.449138 0.000000 5 C 2.427672 2.819275 2.493848 1.453264 0.000000 6 C 1.443584 2.435756 2.855761 2.453042 1.357836 7 H 1.090273 2.138623 3.454234 3.930559 3.392685 8 H 2.136658 1.089053 2.181800 3.461204 3.908270 9 C 4.218115 3.756512 2.455884 1.383872 2.466339 10 H 3.429859 3.909642 3.467383 2.180796 1.090493 11 H 2.178862 3.397958 3.942479 3.451873 2.140359 12 O 4.763642 4.118698 2.945798 2.568017 3.579991 13 S 4.792178 3.863513 2.872140 3.213964 4.343490 14 O 5.999823 4.910276 3.923103 4.436804 5.685296 15 H 4.926327 4.217854 2.781600 2.178971 3.455690 16 H 4.859070 4.624224 3.442235 2.159383 2.715590 17 C 3.704065 2.466780 1.383379 2.467611 3.766642 18 H 4.602279 3.438097 2.167157 2.798597 4.229766 19 H 4.054236 2.705528 2.153449 3.455838 4.637809 6 7 8 9 10 6 C 0.000000 7 H 2.177650 0.000000 8 H 3.435006 2.491253 0.000000 9 C 3.704358 5.307154 4.626518 0.000000 10 H 2.136882 4.304699 4.998579 2.674452 0.000000 11 H 1.087528 2.465464 4.306792 4.601671 2.494987 12 O 4.539518 5.767729 4.770016 1.994028 3.916435 13 S 5.002070 5.686911 4.194064 3.049964 4.950280 14 O 6.344368 6.848819 5.009322 4.102051 6.290396 15 H 4.617802 6.009165 4.920864 1.085419 3.718381 16 H 4.059233 5.922863 5.566646 1.084743 2.475314 17 C 4.231970 4.600404 2.673492 2.860913 4.636344 18 H 4.933494 5.552026 3.693443 2.699709 4.938285 19 H 4.872642 4.771452 2.455979 3.941721 5.583006 11 12 13 14 15 11 H 0.000000 12 O 5.444972 0.000000 13 S 5.982495 1.470283 0.000000 14 O 7.354902 2.613245 1.430844 0.000000 15 H 5.570842 2.192577 2.988325 3.696244 0.000000 16 H 4.780881 2.405039 3.744091 4.801132 1.817112 17 C 5.317862 2.857288 2.296755 2.908465 2.676130 18 H 6.014403 2.871535 2.519120 2.817693 2.114782 19 H 5.933329 3.703943 2.772051 3.034820 3.706833 16 17 18 19 16 H 0.000000 17 C 3.927186 0.000000 18 H 3.731517 1.085910 0.000000 19 H 5.002551 1.083010 1.790225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384397 0.6958857 0.5946070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9853425662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 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) = -0.464378652208E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-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 -0.000318250 0.000586139 0.000061192 2 6 0.000513574 0.000378039 0.000574596 3 6 -0.000803029 0.000662371 -0.001171993 4 6 -0.000319428 -0.001528277 -0.001143840 5 6 0.001004124 -0.000076908 0.000499631 6 6 -0.000019390 -0.000514020 0.000222525 7 1 0.000016103 0.000003574 0.000015985 8 1 0.000011854 0.000025529 0.000026096 9 6 0.006154295 -0.001623493 -0.004911244 10 1 0.000060042 -0.000016158 0.000024342 11 1 0.000012191 0.000030942 0.000040079 12 8 -0.005688762 0.002445945 0.005284386 13 16 -0.004315341 -0.002403617 0.004559667 14 8 -0.000241435 0.000821931 0.000459299 15 1 -0.000297074 0.000064526 0.000184108 16 1 0.000425560 -0.000160555 -0.000502670 17 6 0.003889576 0.001431211 -0.004114108 18 1 -0.000219101 -0.000199673 0.000137827 19 1 0.000134493 0.000072494 -0.000245879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154295 RMS 0.001968573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005267 at pt 68 Maximum DWI gradient std dev = 0.038582375 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767952 -1.134237 -0.431557 2 6 0 -1.609956 -1.550947 0.147166 3 6 0 -0.635258 -0.600496 0.655075 4 6 0 -0.931663 0.805532 0.522274 5 6 0 -2.169824 1.197152 -0.121920 6 6 0 -3.057574 0.269883 -0.572213 7 1 0 -3.504037 -1.847585 -0.803207 8 1 0 -1.383331 -2.610259 0.257976 9 6 0 0.047118 1.750166 0.822534 10 1 0 -2.368212 2.264215 -0.226724 11 1 0 -3.993868 0.557795 -1.044505 12 8 0 1.373380 1.200674 -0.498489 13 16 0 1.919848 -0.174277 -0.568816 14 8 0 3.205451 -0.643627 -0.146115 15 1 0 0.809617 1.591598 1.579524 16 1 0 -0.059643 2.786062 0.516685 17 6 0 0.616636 -1.030091 1.083308 18 1 0 1.187454 -0.479425 1.825390 19 1 0 0.860317 -2.085251 1.110295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359971 0.000000 3 C 2.452353 1.453054 0.000000 4 C 2.836275 2.480682 1.443055 0.000000 5 C 2.426728 2.817429 2.488001 1.449618 0.000000 6 C 1.440562 2.434857 2.851563 2.450371 1.360402 7 H 1.090325 2.139800 3.451335 3.925944 3.393331 8 H 2.138053 1.088935 2.180928 3.455645 3.906311 9 C 4.221037 3.754913 2.453424 1.393019 2.472377 10 H 3.428006 3.907711 3.462263 2.180006 1.090397 11 H 2.177510 3.398516 3.938334 3.448662 2.141747 12 O 4.754674 4.109573 2.934203 2.551729 3.563160 13 S 4.787048 3.855823 2.864984 3.206496 4.336582 14 O 6.000310 4.908909 3.923621 4.434244 5.681780 15 H 4.926828 4.216821 2.783441 2.183514 3.453631 16 H 4.858276 4.620570 3.437915 2.164012 2.717593 17 C 3.709596 2.470904 1.391105 2.466070 3.765308 18 H 4.600851 3.433671 2.169464 2.799979 4.227793 19 H 4.055375 2.704690 2.156030 3.451606 4.634034 6 7 8 9 10 6 C 0.000000 7 H 2.176317 0.000000 8 H 3.433296 2.491019 0.000000 9 C 3.711560 5.310136 4.623658 0.000000 10 H 2.138211 4.304571 4.996541 2.683097 0.000000 11 H 1.087474 2.466579 4.306730 4.608379 2.494673 12 O 4.528263 5.759682 4.763917 1.950901 3.899293 13 S 4.997201 5.680970 4.186715 3.024310 4.944767 14 O 6.343622 6.848248 5.008777 4.079656 6.287110 15 H 4.618666 6.009409 4.920479 1.086086 3.716658 16 H 4.062567 5.922554 5.562316 1.085367 2.480821 17 C 4.234443 4.605126 2.679174 2.849944 4.634431 18 H 4.932568 5.549006 3.688655 2.697621 4.937762 19 H 4.871074 4.771327 2.456835 3.931224 5.579325 11 12 13 14 15 11 H 0.000000 12 O 5.433119 0.000000 13 S 5.977813 1.481237 0.000000 14 O 7.353959 2.623375 1.432390 0.000000 15 H 5.570256 2.188330 2.994376 3.703253 0.000000 16 H 4.783369 2.365922 3.722942 4.781517 1.819886 17 C 5.320312 2.837438 2.271628 2.891850 2.675205 18 H 6.013170 2.873624 2.522249 2.825970 2.119515 19 H 5.932282 3.694417 2.755692 3.025970 3.707015 16 17 18 19 16 H 0.000000 17 C 3.916815 0.000000 18 H 3.732474 1.086164 0.000000 19 H 4.992834 1.083269 1.788032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507749 0.6981042 0.5957357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2736445444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 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) = -0.610501947841E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 -0.000591358 0.001038385 0.000069315 2 6 0.000863644 0.000709018 0.001040415 3 6 -0.001424910 0.001083684 -0.002070030 4 6 -0.000580001 -0.002604775 -0.002014182 5 6 0.001679210 -0.000181795 0.000981715 6 6 -0.000062870 -0.000962910 0.000376594 7 1 0.000035691 0.000000430 0.000016115 8 1 0.000025131 0.000049254 0.000039394 9 6 0.011134002 -0.003101035 -0.009037998 10 1 0.000102932 -0.000032932 0.000045006 11 1 0.000024841 0.000056027 0.000055674 12 8 -0.010447878 0.004919333 0.009597122 13 16 -0.007484262 -0.004553219 0.007887130 14 8 -0.000233927 0.001238461 0.000860826 15 1 -0.000465750 0.000104643 0.000413923 16 1 0.000732642 -0.000277633 -0.000868514 17 6 0.006856208 0.002702338 -0.007311716 18 1 -0.000385029 -0.000323664 0.000333098 19 1 0.000221684 0.000136391 -0.000413887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011134002 RMS 0.003552866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016226850 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768902 -1.132533 -0.431440 2 6 0 -1.608648 -1.549756 0.148869 3 6 0 -0.637541 -0.598710 0.651670 4 6 0 -0.932525 0.801269 0.518965 5 6 0 -2.167181 1.196783 -0.120253 6 6 0 -3.057675 0.268291 -0.571585 7 1 0 -3.503305 -1.847703 -0.803016 8 1 0 -1.382809 -2.609221 0.258680 9 6 0 0.065585 1.744829 0.807057 10 1 0 -2.366238 2.263535 -0.225844 11 1 0 -3.993282 0.558920 -1.043513 12 8 0 1.360125 1.207186 -0.486382 13 16 0 1.915208 -0.177209 -0.563958 14 8 0 3.205313 -0.642219 -0.145003 15 1 0 0.803067 1.593105 1.590816 16 1 0 -0.045380 2.780560 0.499558 17 6 0 0.627880 -1.025513 1.071003 18 1 0 1.180653 -0.484816 1.834197 19 1 0 0.864479 -2.082496 1.102391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362726 0.000000 3 C 2.449652 1.449257 0.000000 4 C 2.831102 2.474152 1.436860 0.000000 5 C 2.425823 2.815646 2.481826 1.445478 0.000000 6 C 1.437129 2.433933 2.846945 2.447372 1.363370 7 H 1.090360 2.141164 3.447999 3.920917 3.394155 8 H 2.139656 1.088820 2.179913 3.449920 3.904421 9 C 4.224619 3.753739 2.451674 1.403399 2.479013 10 H 3.426030 3.905834 3.457003 2.179104 1.090290 11 H 2.175949 3.399231 3.933796 3.445040 2.143344 12 O 4.746174 4.100961 2.923540 2.536087 3.546273 13 S 4.782373 3.848320 2.858660 3.199958 4.330201 14 O 6.001142 4.907566 3.924806 4.432405 5.678577 15 H 4.927229 4.215823 2.785929 2.188185 3.450682 16 H 4.857636 4.617188 3.434131 2.169101 2.719293 17 C 3.715766 2.475322 1.399747 2.465105 3.764314 18 H 4.599090 3.428502 2.171905 2.801673 4.225594 19 H 4.056665 2.703586 2.158897 3.447566 4.630280 6 7 8 9 10 6 C 0.000000 7 H 2.174760 0.000000 8 H 3.431413 2.490705 0.000000 9 C 3.719620 5.313718 4.621290 0.000000 10 H 2.139770 4.304454 4.994562 2.692528 0.000000 11 H 1.087447 2.467742 4.306669 4.615777 2.494307 12 O 4.517272 5.752005 4.758547 1.907323 3.881951 13 S 4.992805 5.675208 4.179513 2.999170 4.939872 14 O 6.343187 6.847753 5.008285 4.057377 6.284276 15 H 4.619139 6.009529 4.920588 1.086820 3.714058 16 H 4.066050 5.922395 5.558460 1.086098 2.485942 17 C 4.237375 4.610275 2.685306 2.839127 4.632968 18 H 4.931368 5.545432 3.683298 2.696240 4.937371 19 H 4.869466 4.771084 2.457558 3.920953 5.575816 11 12 13 14 15 11 H 0.000000 12 O 5.421219 0.000000 13 S 5.973451 1.493548 0.000000 14 O 7.353219 2.634683 1.433920 0.000000 15 H 5.569039 2.184949 3.002320 3.712213 0.000000 16 H 4.785675 2.328740 3.704507 4.764229 1.822294 17 C 5.323227 2.818967 2.247205 2.875543 2.675455 18 H 6.011672 2.877527 2.526922 2.835711 2.125926 19 H 5.931259 3.686715 2.740596 3.018260 3.708419 16 17 18 19 16 H 0.000000 17 C 3.907176 0.000000 18 H 3.734582 1.086451 0.000000 19 H 4.984031 1.083594 1.785521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623229 0.7001743 0.5967493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5381013643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 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) = -0.852069181929E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 -0.000995987 0.001632780 0.000043023 2 6 0.001323556 0.001102384 0.001652932 3 6 -0.002308051 0.001480977 -0.003214561 4 6 -0.001053726 -0.003863428 -0.003119836 5 6 0.002478905 -0.000269725 0.001656119 6 6 -0.000151758 -0.001613565 0.000546842 7 1 0.000063321 -0.000006445 0.000008767 8 1 0.000040325 0.000075479 0.000046766 9 6 0.017355554 -0.004865219 -0.014069613 10 1 0.000150324 -0.000053011 0.000063889 11 1 0.000044262 0.000086248 0.000062489 12 8 -0.016338683 0.008540836 0.014791659 13 16 -0.010983680 -0.007590448 0.011616487 14 8 -0.000104739 0.001617494 0.001370911 15 1 -0.000708307 0.000194590 0.000707305 16 1 0.001037697 -0.000401060 -0.001223665 17 6 0.010459128 0.004221810 -0.010958003 18 1 -0.000615149 -0.000493428 0.000601473 19 1 0.000307007 0.000203731 -0.000582985 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355554 RMS 0.005487931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008378137 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07674 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769997 -1.130751 -0.431405 2 6 0 -1.607251 -1.548574 0.150664 3 6 0 -0.640093 -0.597132 0.648168 4 6 0 -0.933718 0.797086 0.515570 5 6 0 -2.164566 1.196492 -0.118407 6 6 0 -3.057856 0.266499 -0.571000 7 1 0 -3.502489 -1.847880 -0.803003 8 1 0 -1.382312 -2.608257 0.259200 9 6 0 0.084359 1.739562 0.791632 10 1 0 -2.364393 2.262873 -0.225069 11 1 0 -3.992631 0.560028 -1.042803 12 8 0 1.346776 1.214465 -0.474360 13 16 0 1.910827 -0.180393 -0.559329 14 8 0 3.205325 -0.641000 -0.143870 15 1 0 0.795479 1.595472 1.601909 16 1 0 -0.032506 2.775576 0.484294 17 6 0 0.639113 -1.020980 1.059219 18 1 0 1.173170 -0.490629 1.843285 19 1 0 0.868255 -2.079903 1.095184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365782 0.000000 3 C 2.446777 1.445042 0.000000 4 C 2.825816 2.467574 1.430959 0.000000 5 C 2.424990 2.813963 2.475631 1.440986 0.000000 6 C 1.433407 2.433011 2.842148 2.444201 1.366636 7 H 1.090368 2.142660 3.444354 3.915745 3.395131 8 H 2.141408 1.088717 2.178717 3.444317 3.902644 9 C 4.228696 3.752896 2.450623 1.414550 2.486114 10 H 3.423999 3.904045 3.451867 2.178051 1.090172 11 H 2.174252 3.400089 3.929111 3.441173 2.145091 12 O 4.738112 4.092837 2.913692 2.520876 3.529384 13 S 4.778039 3.840947 2.852877 3.194105 4.324241 14 O 6.002250 4.906254 3.926383 4.431098 5.675629 15 H 4.927401 4.214766 2.788907 2.192641 3.446816 16 H 4.857134 4.614044 3.430915 2.174301 2.720741 17 C 3.722370 2.479915 1.408892 2.464694 3.763589 18 H 4.597014 3.422712 2.174298 2.803572 4.223163 19 H 4.058108 2.702324 2.161838 3.443853 4.626616 6 7 8 9 10 6 C 0.000000 7 H 2.173044 0.000000 8 H 3.429417 2.490300 0.000000 9 C 3.728297 5.317714 4.619323 0.000000 10 H 2.141511 4.304365 4.992685 2.702577 0.000000 11 H 1.087457 2.468960 4.306623 4.623667 2.493898 12 O 4.506524 5.744678 4.753865 1.863373 3.864463 13 S 4.988753 5.669557 4.172442 2.974443 4.935462 14 O 6.342983 6.847319 5.007892 4.035179 6.281785 15 H 4.619079 6.009393 4.921075 1.087659 3.710534 16 H 4.069626 5.922352 5.555025 1.086940 2.490734 17 C 4.240612 4.615679 2.691772 2.828418 4.631861 18 H 4.929868 5.541368 3.677521 2.695411 4.937025 19 H 4.867866 4.770780 2.458268 3.910876 5.572502 11 12 13 14 15 11 H 0.000000 12 O 5.409314 0.000000 13 S 5.969320 1.506985 0.000000 14 O 7.352626 2.646919 1.435441 0.000000 15 H 5.567104 2.181739 3.011419 3.722487 0.000000 16 H 4.787825 2.293143 3.688285 4.748803 1.824080 17 C 5.326456 2.801762 2.223407 2.859590 2.676712 18 H 6.009899 2.882528 2.532378 2.846234 2.133714 19 H 5.930298 3.680396 2.726262 3.011245 3.710856 16 17 18 19 16 H 0.000000 17 C 3.898135 0.000000 18 H 3.737461 1.086853 0.000000 19 H 4.975966 1.084028 1.782812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731832 0.7021323 0.5976654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7852017990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 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) = -0.120232670116E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 -0.001483131 0.002271026 0.000005591 2 6 0.001829087 0.001482328 0.002335146 3 6 -0.003211710 0.001655605 -0.004485340 4 6 -0.001580775 -0.004978002 -0.004377222 5 6 0.003292567 -0.000306012 0.002437443 6 6 -0.000269354 -0.002359884 0.000735050 7 1 0.000094825 -0.000016735 -0.000003447 8 1 0.000051829 0.000097603 0.000047921 9 6 0.024044918 -0.006766117 -0.019455747 10 1 0.000196065 -0.000071557 0.000079121 11 1 0.000068851 0.000119258 0.000061228 12 8 -0.022635150 0.012880785 0.020322991 13 16 -0.014529826 -0.011172507 0.015413166 14 8 0.000089163 0.001983896 0.001933545 15 1 -0.000991269 0.000325148 0.000980348 16 1 0.001309044 -0.000512918 -0.001525404 17 6 0.014193660 0.005781690 -0.014613003 18 1 -0.000867434 -0.000682425 0.000868140 19 1 0.000398643 0.000268817 -0.000759528 ------------------------------------------------------------------- Cartesian Forces: Max 0.024044918 RMS 0.007555204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001687 at pt 25 Maximum DWI gradient std dev = 0.005516632 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34598 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771193 -1.128950 -0.431406 2 6 0 -1.605815 -1.547431 0.152517 3 6 0 -0.642650 -0.595901 0.644589 4 6 0 -0.935002 0.793206 0.512070 5 6 0 -2.162007 1.196279 -0.116436 6 6 0 -3.058085 0.264597 -0.570418 7 1 0 -3.501611 -1.848106 -0.803101 8 1 0 -1.381876 -2.607388 0.259584 9 6 0 0.103296 1.734248 0.776174 10 1 0 -2.362642 2.262249 -0.224372 11 1 0 -3.991923 0.561144 -1.042296 12 8 0 1.333370 1.222354 -0.462344 13 16 0 1.906583 -0.183784 -0.554831 14 8 0 3.205430 -0.639870 -0.142712 15 1 0 0.787176 1.598524 1.612254 16 1 0 -0.020683 2.770958 0.470513 17 6 0 0.650215 -1.016494 1.047817 18 1 0 1.165374 -0.496670 1.852115 19 1 0 0.871944 -2.077418 1.088186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369014 0.000000 3 C 2.443891 1.440566 0.000000 4 C 2.820714 2.461270 1.425710 0.000000 5 C 2.424253 2.812407 2.469720 1.436325 0.000000 6 C 1.429547 2.432112 2.837433 2.441042 1.370067 7 H 1.090345 2.144214 3.440565 3.910714 3.396222 8 H 2.143233 1.088632 2.177330 3.439111 3.901010 9 C 4.233065 3.752256 2.450172 1.425964 2.493545 10 H 3.421989 3.902371 3.447099 2.176830 1.090045 11 H 2.172506 3.401056 3.924534 3.437248 2.146906 12 O 4.730436 4.085165 2.904481 2.505826 3.512549 13 S 4.773904 3.833642 2.847286 3.188634 4.318586 14 O 6.003546 4.904988 3.928040 4.430082 5.672876 15 H 4.927236 4.213582 2.792182 2.196552 3.442071 16 H 4.856753 4.611101 3.428249 2.179268 2.722020 17 C 3.729180 2.484578 1.418094 2.464741 3.763036 18 H 4.594650 3.416463 2.176445 2.805544 4.220513 19 H 4.059705 2.701046 2.164640 3.440559 4.623101 6 7 8 9 10 6 C 0.000000 7 H 2.171260 0.000000 8 H 3.427372 2.489796 0.000000 9 C 3.737314 5.321910 4.617619 0.000000 10 H 2.143363 4.304323 4.990940 2.713066 0.000000 11 H 1.087503 2.470244 4.306603 4.631828 2.493455 12 O 4.495982 5.737672 4.749807 1.819079 3.846884 13 S 4.984898 5.663935 4.165464 2.949960 4.931385 14 O 6.342918 6.846923 5.007629 4.012982 6.279521 15 H 4.618382 6.008902 4.921809 1.088642 3.706087 16 H 4.073229 5.922390 5.551932 1.087919 2.495280 17 C 4.243980 4.621162 2.698454 2.817710 4.630975 18 H 4.928062 5.536903 3.671480 2.694931 4.936631 19 H 4.866326 4.770486 2.459096 3.900893 5.569387 11 12 13 14 15 11 H 0.000000 12 O 5.397434 0.000000 13 S 5.965309 1.521299 0.000000 14 O 7.352114 2.659821 1.436962 0.000000 15 H 5.564404 2.178024 3.020919 3.733399 0.000000 16 H 4.789846 2.258730 3.673716 4.734723 1.825051 17 C 5.329818 2.785628 2.200078 2.843999 2.678743 18 H 6.007853 2.887904 2.537849 2.856864 2.142523 19 H 5.929432 3.674990 2.712164 3.004466 3.714079 16 17 18 19 16 H 0.000000 17 C 3.889496 0.000000 18 H 3.740715 1.087428 0.000000 19 H 4.968406 1.084599 1.780015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835197 0.7040221 0.5985083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228918207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 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) = -0.165984514057E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-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 -0.001954235 0.002807385 -0.000001512 2 6 0.002265338 0.001761516 0.002964267 3 6 -0.003787363 0.001473462 -0.005700086 4 6 -0.001886237 -0.005606692 -0.005634340 5 6 0.003968223 -0.000282170 0.003186248 6 6 -0.000382121 -0.003021597 0.000945764 7 1 0.000124058 -0.000029105 -0.000015826 8 1 0.000054285 0.000109966 0.000045477 9 6 0.030123410 -0.008639203 -0.024481740 10 1 0.000233669 -0.000083810 0.000091286 11 1 0.000095243 0.000151640 0.000055928 12 8 -0.028360399 0.017209256 0.025465914 13 16 -0.017856056 -0.014736221 0.018934237 14 8 0.000262243 0.002378108 0.002474209 15 1 -0.001256778 0.000468511 0.001144045 16 1 0.001518588 -0.000601223 -0.001742207 17 6 0.017418110 0.007164624 -0.017833877 18 1 -0.001083567 -0.000852374 0.001050350 19 1 0.000503591 0.000327928 -0.000948138 ------------------------------------------------------------------- Cartesian Forces: Max 0.030123410 RMS 0.009462150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004945 at pt 27 Maximum DWI gradient std dev = 0.004460143 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61522 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772447 -1.127186 -0.431398 2 6 0 -1.604392 -1.546357 0.154396 3 6 0 -0.644983 -0.595087 0.640941 4 6 0 -0.936156 0.789777 0.508445 5 6 0 -2.159533 1.196134 -0.114388 6 6 0 -3.058335 0.262676 -0.569804 7 1 0 -3.500698 -1.848374 -0.803254 8 1 0 -1.381536 -2.606629 0.259886 9 6 0 0.122264 1.728780 0.760610 10 1 0 -2.360962 2.261677 -0.223713 11 1 0 -3.991165 0.562287 -1.041915 12 8 0 1.319958 1.230704 -0.450273 13 16 0 1.902359 -0.187347 -0.550362 14 8 0 3.205571 -0.638743 -0.141527 15 1 0 0.778481 1.602074 1.621421 16 1 0 -0.009643 2.766584 0.457883 17 6 0 0.661106 -1.012039 1.036640 18 1 0 1.157582 -0.502776 1.860250 19 1 0 0.875800 -2.074977 1.081005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372301 0.000000 3 C 2.441136 1.436004 0.000000 4 C 2.816028 2.455486 1.421332 0.000000 5 C 2.423629 2.810994 2.464317 1.431677 0.000000 6 C 1.425694 2.431258 2.833007 2.438052 1.373533 7 H 1.090293 2.145760 3.436792 3.906056 3.397395 8 H 2.145055 1.088563 2.175779 3.434490 3.899535 9 C 4.237544 3.751714 2.450173 1.437208 2.501186 10 H 3.420065 3.900832 3.442864 2.175457 1.089911 11 H 2.170789 3.402091 3.920262 3.433431 2.148708 12 O 4.723112 4.077931 2.895731 2.490705 3.495837 13 S 4.769828 3.826342 2.841550 3.183240 4.313127 14 O 6.004940 4.903782 3.929495 4.429113 5.670261 15 H 4.926664 4.212228 2.795552 2.199664 3.436531 16 H 4.856475 4.608339 3.426076 2.183746 2.723203 17 C 3.735998 2.489244 1.426988 2.465112 3.762566 18 H 4.592022 3.409912 2.178182 2.807456 4.217671 19 H 4.061450 2.699888 2.167144 3.437707 4.619781 6 7 8 9 10 6 C 0.000000 7 H 2.169497 0.000000 8 H 3.425340 2.489190 0.000000 9 C 3.746421 5.326120 4.616049 0.000000 10 H 2.145254 4.304345 4.989344 2.723836 0.000000 11 H 1.087579 2.471599 4.306609 4.640054 2.492979 12 O 4.485624 5.730973 4.746317 1.774483 3.829283 13 S 4.981103 5.658268 4.158533 2.925565 4.927507 14 O 6.342910 6.846542 5.007520 3.990715 6.277378 15 H 4.616992 6.007996 4.922666 1.089803 3.700770 16 H 4.076790 5.922480 5.549118 1.089073 2.499641 17 C 4.247329 4.626585 2.705264 2.806890 4.630183 18 H 4.925955 5.532130 3.665308 2.694612 4.936117 19 H 4.864896 4.770274 2.460174 3.890892 5.566461 11 12 13 14 15 11 H 0.000000 12 O 5.385616 0.000000 13 S 5.961309 1.536255 0.000000 14 O 7.351611 2.673143 1.438495 0.000000 15 H 5.560939 2.173253 3.030144 3.744331 0.000000 16 H 4.791747 2.225199 3.660330 4.721561 1.825114 17 C 5.333153 2.770359 2.177017 2.828733 2.681293 18 H 6.005541 2.893067 2.542684 2.867030 2.152011 19 H 5.928685 3.670098 2.697838 2.997531 3.717826 16 17 18 19 16 H 0.000000 17 C 3.881089 0.000000 18 H 3.744030 1.088195 0.000000 19 H 4.961149 1.085311 1.777200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935095 0.7058853 0.5993023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2586449998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 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) = -0.220797256610E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 -0.002318029 0.003132603 0.000056672 2 6 0.002538568 0.001881517 0.003435860 3 6 -0.003811698 0.000962815 -0.006718917 4 6 -0.001770680 -0.005620384 -0.006751725 5 6 0.004399749 -0.000210851 0.003780637 6 6 -0.000460077 -0.003449404 0.001180657 7 1 0.000145652 -0.000041454 -0.000023572 8 1 0.000045157 0.000110015 0.000043633 9 6 0.034681368 -0.010298548 -0.028514227 10 1 0.000258875 -0.000087485 0.000102800 11 1 0.000119498 0.000180141 0.000051864 12 8 -0.032672124 0.020838559 0.029569057 13 16 -0.020777279 -0.017787222 0.021945222 14 8 0.000335363 0.002833539 0.002931522 15 1 -0.001451350 0.000593980 0.001152439 16 1 0.001646761 -0.000658680 -0.001859607 17 6 0.019687278 0.008216813 -0.020340478 18 1 -0.001218556 -0.000973726 0.001101576 19 1 0.000621523 0.000377772 -0.001143411 ------------------------------------------------------------------- Cartesian Forces: Max 0.034681368 RMS 0.010965933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003720590 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88448 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773723 -1.125500 -0.431341 2 6 0 -1.603021 -1.545375 0.156274 3 6 0 -0.646931 -0.594695 0.637206 4 6 0 -0.937011 0.786857 0.504669 5 6 0 -2.157159 1.196052 -0.112297 6 6 0 -3.058587 0.260806 -0.569126 7 1 0 -3.499774 -1.848678 -0.803414 8 1 0 -1.381320 -2.605991 0.260157 9 6 0 0.141136 1.723105 0.744912 10 1 0 -2.359338 2.261166 -0.223045 11 1 0 -3.990360 0.563472 -1.041589 12 8 0 1.306613 1.239399 -0.438122 13 16 0 1.898052 -0.191063 -0.545829 14 8 0 3.205698 -0.637539 -0.140308 15 1 0 0.769675 1.605958 1.629127 16 1 0 0.000769 2.762389 0.446167 17 6 0 0.671762 -1.007598 1.025532 18 1 0 1.150038 -0.508841 1.867389 19 1 0 0.880014 -2.072526 1.073358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375548 0.000000 3 C 2.438605 1.431502 0.000000 4 C 2.811892 2.450358 1.417884 0.000000 5 C 2.423127 2.809737 2.459536 1.427182 0.000000 6 C 1.421962 2.430467 2.828994 2.435334 1.376935 7 H 1.090218 2.147247 3.433159 3.901908 3.398623 8 H 2.146814 1.088507 2.174122 3.430541 3.898227 9 C 4.241996 3.751206 2.450479 1.447991 2.508935 10 H 3.418276 3.899443 3.439232 2.173977 1.089776 11 H 2.169155 3.403160 3.916404 3.429833 2.150434 12 O 4.716136 4.071147 2.887310 2.475378 3.479332 13 S 4.765686 3.818981 2.835388 3.177649 4.307757 14 O 6.006354 4.902643 3.930536 4.427972 5.667722 15 H 4.925654 4.210687 2.798848 2.201842 3.430297 16 H 4.856285 4.605758 3.424327 2.187597 2.724325 17 C 3.742693 2.493883 1.435353 2.465667 3.762117 18 H 4.589154 3.403183 2.179408 2.809201 4.214662 19 H 4.063345 2.698961 2.169279 3.435266 4.616687 6 7 8 9 10 6 C 0.000000 7 H 2.167825 0.000000 8 H 3.423370 2.488485 0.000000 9 C 3.755429 5.330214 4.614535 0.000000 10 H 2.147129 4.304445 4.987908 2.734744 0.000000 11 H 1.087671 2.473029 4.306637 4.648182 2.492471 12 O 4.475464 5.724598 4.743374 1.729705 3.811753 13 S 4.977248 5.652483 4.151598 2.901173 4.923717 14 O 6.342885 6.846162 5.007585 3.968349 6.275267 15 H 4.614904 6.006661 4.923553 1.091156 3.694667 16 H 4.080244 5.922600 5.546554 1.090441 2.503832 17 C 4.250564 4.631866 2.712158 2.795899 4.629399 18 H 4.923565 5.527126 3.659099 2.694332 4.935442 19 H 4.863617 4.770213 2.461607 3.880803 5.563717 11 12 13 14 15 11 H 0.000000 12 O 5.373915 0.000000 13 S 5.957222 1.551652 0.000000 14 O 7.351053 2.686655 1.440044 0.000000 15 H 5.556747 2.167069 3.038578 3.754782 0.000000 16 H 4.793512 2.192417 3.647824 4.709038 1.824265 17 C 5.336350 2.755779 2.153994 2.813709 2.684137 18 H 6.002975 2.897627 2.546395 2.876308 2.161902 19 H 5.928071 3.665434 2.682922 2.990147 3.721867 16 17 18 19 16 H 0.000000 17 C 3.872815 0.000000 18 H 3.747218 1.089142 0.000000 19 H 4.954073 1.086152 1.774403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033067 0.7077560 0.6000674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4983229511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 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) = -0.281978752246E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 -0.002527604 0.003214268 0.000194436 2 6 0.002618096 0.001830192 0.003701608 3 6 -0.003275279 0.000274504 -0.007493342 4 6 -0.001206884 -0.005127808 -0.007652530 5 6 0.004565241 -0.000113470 0.004159464 6 6 -0.000488523 -0.003583860 0.001436521 7 1 0.000156352 -0.000051609 -0.000023403 8 1 0.000025118 0.000098442 0.000046200 9 6 0.037211670 -0.011540318 -0.031122938 10 1 0.000270402 -0.000083072 0.000116423 11 1 0.000138495 0.000202465 0.000053382 12 8 -0.035058147 0.023335029 0.032188968 13 16 -0.023195326 -0.020064652 0.024335584 14 8 0.000264101 0.003361971 0.003276520 15 1 -0.001545574 0.000680260 0.001015546 16 1 0.001683298 -0.000680002 -0.001877993 17 6 0.020875673 0.008868474 -0.022045913 18 1 -0.001255522 -0.001035494 0.001022726 19 1 0.000744414 0.000414679 -0.001331258 ------------------------------------------------------------------- Cartesian Forces: Max 0.037211670 RMS 0.011932549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007635 at pt 19 Maximum DWI gradient std dev = 0.003119906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15373 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775000 -1.123916 -0.431199 2 6 0 -1.601724 -1.544506 0.158138 3 6 0 -0.648389 -0.594687 0.633334 4 6 0 -0.937444 0.784429 0.500696 5 6 0 -2.154883 1.196023 -0.110179 6 6 0 -3.058828 0.259036 -0.568350 7 1 0 -3.498866 -1.849012 -0.803535 8 1 0 -1.381256 -2.605482 0.260451 9 6 0 0.159783 1.717231 0.729107 10 1 0 -2.357762 2.260723 -0.222317 11 1 0 -3.989510 0.564710 -1.041250 12 8 0 1.293438 1.248347 -0.425916 13 16 0 1.893559 -0.194940 -0.541138 14 8 0 3.205763 -0.636186 -0.139043 15 1 0 0.760981 1.610043 1.635232 16 1 0 0.010602 2.758365 0.435217 17 6 0 0.682215 -1.003155 1.014330 18 1 0 1.142914 -0.514815 1.873349 19 1 0 0.884731 -2.070028 1.065036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378692 0.000000 3 C 2.436347 1.427169 0.000000 4 C 2.808348 2.445925 1.415311 0.000000 5 C 2.422750 2.808644 2.455398 1.422933 0.000000 6 C 1.418424 2.429753 2.825438 2.432934 1.380210 7 H 1.090128 2.148648 3.429743 3.898322 3.399893 8 H 2.148473 1.088459 2.172425 3.427270 3.897090 9 C 4.246337 3.750711 2.450975 1.458149 2.516692 10 H 3.416651 3.898219 3.436199 2.172441 1.089642 11 H 2.167639 3.404240 3.912994 3.426512 2.152047 12 O 4.709549 4.064863 2.879146 2.459810 3.463141 13 S 4.761358 3.811472 2.828548 3.171618 4.302371 14 O 6.007725 4.901560 3.931002 4.426463 5.665188 15 H 4.924208 4.208962 2.801957 2.203056 3.423468 16 H 4.856168 4.603376 3.422935 2.190777 2.725380 17 C 3.749196 2.498500 1.443091 2.466287 3.761653 18 H 4.586065 3.396358 2.180089 2.810712 4.211511 19 H 4.065400 2.698351 2.171050 3.433180 4.613836 6 7 8 9 10 6 C 0.000000 7 H 2.166290 0.000000 8 H 3.421494 2.487686 0.000000 9 C 3.764197 5.334115 4.613056 0.000000 10 H 2.148949 4.304632 4.986640 2.745656 0.000000 11 H 1.087769 2.474529 4.306685 4.656082 2.491929 12 O 4.465562 5.718602 4.741001 1.684964 3.794420 13 S 4.973226 5.646508 4.144596 2.876787 4.919925 14 O 6.342777 6.845768 5.007841 3.945915 6.273104 15 H 4.612150 6.004910 4.924414 1.092698 3.687876 16 H 4.083527 5.922735 5.544247 1.092057 2.507817 17 C 4.253634 4.636975 2.719136 2.784742 4.628570 18 H 4.920912 5.521948 3.652912 2.694043 4.934589 19 H 4.862525 4.770359 2.463487 3.870624 5.561156 11 12 13 14 15 11 H 0.000000 12 O 5.362419 0.000000 13 S 5.952956 1.567322 0.000000 14 O 7.350380 2.700138 1.441616 0.000000 15 H 5.551886 2.159320 3.045863 3.764379 0.000000 16 H 4.795099 2.160411 3.636043 4.697000 1.822566 17 C 5.339347 2.741745 2.130739 2.798791 2.687104 18 H 6.000170 2.901382 2.548634 2.884406 2.172003 19 H 5.927606 3.660819 2.667112 2.982096 3.726039 16 17 18 19 16 H 0.000000 17 C 3.864644 0.000000 18 H 3.750209 1.090245 0.000000 19 H 4.947136 1.087107 1.771642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130366 0.7096623 0.6008199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7461253935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 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) = -0.346384195215E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-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 -0.002577848 0.003079492 0.000408607 2 6 0.002526700 0.001630625 0.003762096 3 6 -0.002310904 -0.000421756 -0.008044313 4 6 -0.000303430 -0.004348049 -0.008316221 5 6 0.004503311 -0.000010618 0.004315766 6 6 -0.000466472 -0.003442203 0.001706570 7 1 0.000155016 -0.000057763 -0.000013555 8 1 -0.000002974 0.000077955 0.000055709 9 6 0.037537600 -0.012161353 -0.032050742 10 1 0.000269129 -0.000072648 0.000134330 11 1 0.000150302 0.000217336 0.000063171 12 8 -0.035286616 0.024511526 0.033065031 13 16 -0.025061756 -0.021518654 0.026061428 14 8 0.000040805 0.003955800 0.003510040 15 1 -0.001535707 0.000718755 0.000779873 16 1 0.001625772 -0.000660850 -0.001805782 17 6 0.021078282 0.009109164 -0.022980967 18 1 -0.001200968 -0.001042028 0.000843959 19 1 0.000859759 0.000435268 -0.001495000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537600 RMS 0.012315574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42298 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776264 -1.122445 -0.430933 2 6 0 -1.600507 -1.543764 0.159985 3 6 0 -0.649288 -0.595013 0.629238 4 6 0 -0.937369 0.782433 0.496454 5 6 0 -2.152687 1.196044 -0.108038 6 6 0 -3.059045 0.257397 -0.567438 7 1 0 -3.497997 -1.849364 -0.803565 8 1 0 -1.381371 -2.605113 0.260825 9 6 0 0.178050 1.711226 0.713283 10 1 0 -2.356223 2.260351 -0.221465 11 1 0 -3.988619 0.566014 -1.040828 12 8 0 1.280586 1.257483 -0.413724 13 16 0 1.888773 -0.199015 -0.536189 14 8 0 3.205718 -0.634601 -0.137709 15 1 0 0.752556 1.614235 1.639714 16 1 0 0.019830 2.754554 0.424947 17 6 0 0.692552 -0.998688 1.002842 18 1 0 1.136326 -0.520705 1.878021 19 1 0 0.890078 -2.067464 1.055846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381701 0.000000 3 C 2.434373 1.423076 0.000000 4 C 2.805378 2.442162 1.413499 0.000000 5 C 2.422499 2.807719 2.451870 1.418972 0.000000 6 C 1.415120 2.429127 2.822333 2.430851 1.383326 7 H 1.090029 2.149951 3.426582 3.895282 3.401194 8 H 2.150014 1.088416 2.170754 3.424635 3.896123 9 C 4.250517 3.750249 2.451590 1.467594 2.524345 10 H 3.415204 3.897166 3.433719 2.170898 1.089515 11 H 2.166258 3.405319 3.910017 3.423478 2.153528 12 O 4.703444 4.059166 2.871223 2.444058 3.447402 13 S 4.756719 3.803694 2.820778 3.164912 4.296848 14 O 6.009000 4.900510 3.930757 4.424400 5.662566 15 H 4.922354 4.207073 2.804819 2.203358 3.416132 16 H 4.856109 4.601221 3.421849 2.193309 2.726326 17 C 3.755491 2.503125 1.450196 2.466872 3.761154 18 H 4.582763 3.389477 2.180229 2.811957 4.208237 19 H 4.067633 2.698118 2.172499 3.431383 4.611239 6 7 8 9 10 6 C 0.000000 7 H 2.164919 0.000000 8 H 3.419733 2.486803 0.000000 9 C 3.772618 5.337785 4.611647 0.000000 10 H 2.150692 4.304909 4.985546 2.756417 0.000000 11 H 1.087866 2.476097 4.306749 4.663641 2.491354 12 O 4.456029 5.713084 4.739269 1.640613 3.777445 13 S 4.968922 5.640251 4.137436 2.852503 4.916048 14 O 6.342522 6.845350 5.008306 3.923502 6.270802 15 H 4.608777 6.002777 4.925228 1.094413 3.680484 16 H 4.086574 5.922871 5.542231 1.093940 2.511516 17 C 4.256525 4.641924 2.726233 2.773480 4.627666 18 H 4.918012 5.516628 3.646762 2.693775 4.933560 19 H 4.861646 4.770763 2.465888 3.860419 5.558774 11 12 13 14 15 11 H 0.000000 12 O 5.351253 0.000000 13 S 5.948417 1.583122 0.000000 14 O 7.349530 2.713356 1.443214 0.000000 15 H 5.546423 2.150045 3.051790 3.772864 0.000000 16 H 4.796443 2.129342 3.624955 4.685386 1.820130 17 C 5.342120 2.728140 2.106902 2.783778 2.690088 18 H 5.997141 2.904282 2.549131 2.891111 2.182210 19 H 5.927304 3.656146 2.650107 2.973190 3.730244 16 17 18 19 16 H 0.000000 17 C 3.856597 0.000000 18 H 3.753040 1.091486 0.000000 19 H 4.940366 1.088167 1.768918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228015 0.7116308 0.6015730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0049230513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 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) = -0.410778916646E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 -0.002485591 0.002781004 0.000688103 2 6 0.002311268 0.001321873 0.003641418 3 6 -0.001092048 -0.001001680 -0.008420243 4 6 0.000774101 -0.003492747 -0.008748019 5 6 0.004271831 0.000080894 0.004269181 6 6 -0.000400089 -0.003079475 0.001982390 7 1 0.000141704 -0.000058675 0.000006991 8 1 -0.000035320 0.000051861 0.000073473 9 6 0.035656236 -0.011980664 -0.031144320 10 1 0.000256779 -0.000058585 0.000157958 11 1 0.000153857 0.000224136 0.000082661 12 8 -0.033284515 0.024332601 0.032048853 13 16 -0.026338658 -0.022214824 0.027085488 14 8 -0.000317560 0.004597022 0.003650911 15 1 -0.001435392 0.000710459 0.000504114 16 1 0.001477581 -0.000598783 -0.001653953 17 6 0.020465118 0.008954731 -0.023209402 18 1 -0.001073401 -0.001005430 0.000603873 19 1 0.000954098 0.000436283 -0.001619478 ------------------------------------------------------------------- Cartesian Forces: Max 0.035656236 RMS 0.012115524 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= -0.0011042339 Current lowest Hessian eigenvalue = 0.0002120293 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69222 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777512 -1.121088 -0.430493 2 6 0 -1.599364 -1.543166 0.161821 3 6 0 -0.649556 -0.595622 0.624774 4 6 0 -0.936710 0.780781 0.491830 5 6 0 -2.150536 1.196106 -0.105860 6 6 0 -3.059227 0.255910 -0.566336 7 1 0 -3.497201 -1.849718 -0.803430 8 1 0 -1.381693 -2.604895 0.261357 9 6 0 0.195723 1.705235 0.697607 10 1 0 -2.354709 2.260049 -0.220401 11 1 0 -3.987691 0.567403 -1.040232 12 8 0 1.268285 1.266761 -0.401676 13 16 0 1.883551 -0.203369 -0.530859 14 8 0 3.205510 -0.632678 -0.136265 15 1 0 0.744491 1.618477 1.642657 16 1 0 0.028352 2.751041 0.415324 17 6 0 0.702916 -0.994168 0.990817 18 1 0 1.130355 -0.526580 1.881323 19 1 0 0.896188 -2.064825 1.045558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384564 0.000000 3 C 2.432674 1.419261 0.000000 4 C 2.802916 2.439005 1.412309 0.000000 5 C 2.422369 2.806965 2.448889 1.415310 0.000000 6 C 1.412070 2.428598 2.819639 2.429051 1.386263 7 H 1.089925 2.151156 3.423684 3.892730 3.402522 8 H 2.151430 1.088374 2.169165 3.422562 3.895327 9 C 4.254508 3.749868 2.452294 1.476267 2.531739 10 H 3.413941 3.896291 3.431724 2.169385 1.089395 11 H 2.165021 3.406396 3.907431 3.420706 2.154868 12 O 4.697992 4.054211 2.863596 2.428277 3.432322 13 S 4.751609 3.795466 2.811757 3.157264 4.291039 14 O 6.010130 4.899454 3.929641 4.421578 5.659735 15 H 4.920129 4.205059 2.807434 2.202855 3.408356 16 H 4.856095 4.599341 3.421050 2.195250 2.727088 17 C 3.761597 2.507814 1.456711 2.467348 3.760610 18 H 4.579231 3.382528 2.179854 2.812941 4.204853 19 H 4.070066 2.698314 2.173693 3.429811 4.608900 6 7 8 9 10 6 C 0.000000 7 H 2.163725 0.000000 8 H 3.418099 2.485848 0.000000 9 C 3.780582 5.341208 4.610399 0.000000 10 H 2.152346 4.305276 4.984630 2.766814 0.000000 11 H 1.087957 2.477727 4.306835 4.670728 2.490744 12 O 4.447055 5.708214 4.738325 1.597208 3.761059 13 S 4.964198 5.633583 4.129983 2.828545 4.911992 14 O 6.342041 6.844898 5.009009 3.901282 6.268252 15 H 4.604835 6.000306 4.926005 1.096263 3.672552 16 H 4.089313 5.922996 5.540576 1.096087 2.514796 17 C 4.259242 4.646749 2.733524 2.762244 4.626667 18 H 4.914867 5.511158 3.640614 2.693644 4.932364 19 H 4.861000 4.771467 2.468884 3.850335 5.556575 11 12 13 14 15 11 H 0.000000 12 O 5.340612 0.000000 13 S 5.943487 1.598913 0.000000 14 O 7.348434 2.726014 1.444848 0.000000 15 H 5.540415 2.139478 3.056265 3.780064 0.000000 16 H 4.797449 2.099526 3.614632 4.674199 1.817114 17 C 5.344666 2.714863 2.082009 2.768386 2.693054 18 H 5.993886 2.906404 2.547625 2.896236 2.192515 19 H 5.927176 3.651357 2.631539 2.963228 3.734469 16 17 18 19 16 H 0.000000 17 C 3.848743 0.000000 18 H 3.755844 1.092860 0.000000 19 H 4.933853 1.089338 1.766221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326885 0.7136911 0.6023387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2764960709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 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) = -0.472017772545E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 -0.002274300 0.002373560 0.001020533 2 6 0.002022560 0.000945179 0.003367183 3 6 0.000224601 -0.001400702 -0.008667787 4 6 0.001857417 -0.002712030 -0.008952794 5 6 0.003920736 0.000147795 0.004043874 6 6 -0.000298673 -0.002559649 0.002254114 7 1 0.000116880 -0.000053586 0.000039356 8 1 -0.000067947 0.000023332 0.000099833 9 6 0.031653632 -0.010864239 -0.028328931 10 1 0.000235000 -0.000042916 0.000188114 11 1 0.000148306 0.000222416 0.000112640 12 8 -0.029073367 0.022844560 0.029076654 13 16 -0.026970842 -0.022251464 0.027337343 14 8 -0.000780261 0.005263246 0.003726276 15 1 -0.001266995 0.000661916 0.000243709 16 1 0.001246819 -0.000493845 -0.001433969 17 6 0.019186988 0.008421772 -0.022772936 18 1 -0.000894694 -0.000939838 0.000338506 19 1 0.001014139 0.000414495 -0.001691720 ------------------------------------------------------------------- Cartesian Forces: Max 0.031653632 RMS 0.011360612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96143 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778744 -1.119840 -0.429799 2 6 0 -1.598275 -1.542731 0.163658 3 6 0 -0.649085 -0.596478 0.619708 4 6 0 -0.935377 0.779371 0.486652 5 6 0 -2.148384 1.196204 -0.103625 6 6 0 -3.059364 0.254594 -0.564958 7 1 0 -3.496527 -1.850053 -0.803009 8 1 0 -1.382264 -2.604850 0.262159 9 6 0 0.212451 1.699511 0.682381 10 1 0 -2.353206 2.259822 -0.218989 11 1 0 -3.986737 0.568901 -1.039325 12 8 0 1.256916 1.276146 -0.390008 13 16 0 1.877696 -0.208143 -0.524984 14 8 0 3.205062 -0.630254 -0.134638 15 1 0 0.736815 1.622752 1.644234 16 1 0 0.035972 2.747980 0.406377 17 6 0 0.713504 -0.989568 0.977919 18 1 0 1.125071 -0.532587 1.883152 19 1 0 0.903223 -2.062126 1.033853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387276 0.000000 3 C 2.431218 1.415747 0.000000 4 C 2.800872 2.436373 1.411604 0.000000 5 C 2.422355 2.806389 2.446388 1.411936 0.000000 6 C 1.409285 2.428176 2.817304 2.427467 1.389007 7 H 1.089821 2.152267 3.421039 3.890577 3.403867 8 H 2.152723 1.088330 2.167707 3.420973 3.894708 9 C 4.258278 3.749658 2.453107 1.484075 2.538635 10 H 3.412864 3.895606 3.430145 2.167927 1.089287 11 H 2.163935 3.407478 3.905179 3.418143 2.156058 12 O 4.693494 4.050275 2.856412 2.412772 3.418256 13 S 4.745807 3.786519 2.801026 3.148328 4.284747 14 O 6.011052 4.898330 3.927420 4.417723 5.656526 15 H 4.917578 4.202978 2.809866 2.201706 3.400195 16 H 4.856115 4.597812 3.420557 2.196676 2.727549 17 C 3.767551 2.512635 1.462698 2.467650 3.760019 18 H 4.575410 3.375450 2.178991 2.813697 4.201370 19 H 4.072722 2.698982 2.174696 3.428408 4.606829 6 7 8 9 10 6 C 0.000000 7 H 2.162712 0.000000 8 H 3.416608 2.484836 0.000000 9 C 3.787930 5.344372 4.609472 0.000000 10 H 2.153902 4.305734 4.983901 2.776511 0.000000 11 H 1.088041 2.479413 4.306952 4.677150 2.490099 12 O 4.438969 5.704290 4.738431 1.555687 3.745644 13 S 4.958859 5.626317 4.122031 2.805337 4.907649 14 O 6.341227 6.844408 5.009994 3.879567 6.265301 15 H 4.600365 5.997546 4.926789 1.098184 3.664108 16 H 4.091646 5.923097 5.539403 1.098459 2.517450 17 C 4.261800 4.651506 2.741112 2.751280 4.625563 18 H 4.911455 5.505484 3.634367 2.693879 4.931020 19 H 4.860605 4.772509 2.472552 3.840652 5.554564 11 12 13 14 15 11 H 0.000000 12 O 5.330826 0.000000 13 S 5.938007 1.614528 0.000000 14 O 7.346999 2.737672 1.446529 0.000000 15 H 5.533898 2.128093 3.059296 3.785850 0.000000 16 H 4.797982 2.071528 3.605280 4.663506 1.813728 17 C 5.346996 2.701848 2.055403 2.752226 2.696059 18 H 5.990386 2.907947 2.543781 2.899547 2.203023 19 H 5.927232 3.646442 2.610904 2.951963 3.738794 16 17 18 19 16 H 0.000000 17 C 3.841220 0.000000 18 H 3.758872 1.094379 0.000000 19 H 4.927775 1.090643 1.763523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427650 0.7158810 0.6031287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612609815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 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) = -0.527207735653E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-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 -0.001967141 0.001905168 0.001394393 2 6 0.001707379 0.000538732 0.002959754 3 6 0.001509234 -0.001600687 -0.008816651 4 6 0.002797915 -0.002087117 -0.008919381 5 6 0.003481970 0.000180091 0.003657757 6 6 -0.000174639 -0.001945212 0.002508668 7 1 0.000080861 -0.000042264 0.000085379 8 1 -0.000096848 -0.000004790 0.000134118 9 6 0.025740920 -0.008768175 -0.023669212 10 1 0.000204825 -0.000027246 0.000224808 11 1 0.000132401 0.000211443 0.000153673 12 8 -0.022812736 0.020168090 0.024229332 13 16 -0.026862660 -0.021704674 0.026684469 14 8 -0.001307475 0.005928249 0.003766583 15 1 -0.001056036 0.000582697 0.000043279 16 1 0.000947875 -0.000351351 -0.001158521 17 6 0.017335068 0.007510022 -0.021658106 18 1 -0.000686893 -0.000858935 0.000078759 19 1 0.001025981 0.000365960 -0.001699099 ------------------------------------------------------------------- Cartesian Forces: Max 0.026862660 RMS 0.010118954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002956814 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23056 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779960 -1.118700 -0.428713 2 6 0 -1.597205 -1.542496 0.165501 3 6 0 -0.647690 -0.597563 0.613670 4 6 0 -0.933240 0.778085 0.480664 5 6 0 -2.146177 1.196327 -0.101309 6 6 0 -3.059437 0.253479 -0.563172 7 1 0 -3.496071 -1.850330 -0.802069 8 1 0 -1.383141 -2.605016 0.263409 9 6 0 0.227614 1.694492 0.668153 10 1 0 -2.351712 2.259676 -0.217002 11 1 0 -3.985793 0.570536 -1.037874 12 8 0 1.247157 1.285582 -0.379139 13 16 0 1.870930 -0.213560 -0.518362 14 8 0 3.204258 -0.627062 -0.132701 15 1 0 0.729511 1.627076 1.644717 16 1 0 0.042328 2.745626 0.398250 17 6 0 0.724534 -0.984903 0.963723 18 1 0 1.120576 -0.538986 1.883329 19 1 0 0.911360 -2.059444 1.020298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389821 0.000000 3 C 2.429963 1.412562 0.000000 4 C 2.799131 2.434189 1.411254 0.000000 5 C 2.422442 2.806013 2.444319 1.408841 0.000000 6 C 1.406791 2.427882 2.815271 2.426008 1.391518 7 H 1.089722 2.153287 3.418628 3.888712 3.405202 8 H 2.153897 1.088282 2.166434 3.419793 3.894285 9 C 4.261768 3.749762 2.454108 1.490817 2.544626 10 H 3.411985 3.895138 3.428924 2.166544 1.089193 11 H 2.163014 3.408572 3.903201 3.415716 2.157072 12 O 4.690490 4.047846 2.849974 2.398113 3.405858 13 S 4.738997 3.776467 2.787903 3.137640 4.277717 14 O 6.011672 4.897040 3.923703 4.412431 5.652688 15 H 4.914752 4.200938 2.812252 2.200124 3.391715 16 H 4.856150 4.596763 3.420445 2.197667 2.727533 17 C 3.773362 2.517646 1.468186 2.467729 3.759393 18 H 4.571191 3.368130 2.177667 2.814303 4.197829 19 H 4.075596 2.700151 2.175565 3.427146 4.605060 6 7 8 9 10 6 C 0.000000 7 H 2.161883 0.000000 8 H 3.415289 2.483802 0.000000 9 C 3.794388 5.347257 4.609134 0.000000 10 H 2.155350 4.306276 4.983388 2.784933 0.000000 11 H 1.088119 2.481134 4.307118 4.682585 2.489427 12 O 4.432364 5.701844 4.740051 1.517727 3.731890 13 S 4.952640 5.618203 4.113296 2.783697 4.902899 14 O 6.339916 6.843892 5.011331 3.858937 6.261722 15 H 4.595396 5.994553 4.927668 1.100056 3.655149 16 H 4.093418 5.923162 5.538909 1.100936 2.519148 17 C 4.264203 4.656232 2.749090 2.741068 4.624359 18 H 4.907736 5.499493 3.627839 2.694895 4.929572 19 H 4.860475 4.773909 2.476947 3.831912 5.552779 11 12 13 14 15 11 H 0.000000 12 O 5.322498 0.000000 13 S 5.931770 1.629695 0.000000 14 O 7.345095 2.747578 1.448269 0.000000 15 H 5.526904 2.116735 3.060995 3.790082 0.000000 16 H 4.797836 2.046380 3.597325 4.653465 1.810264 17 C 5.349108 2.689148 2.026270 2.734818 2.699299 18 H 5.986608 2.909266 2.537134 2.900666 2.213976 19 H 5.927477 3.641481 2.587573 2.939133 3.743447 16 17 18 19 16 H 0.000000 17 C 3.834320 0.000000 18 H 3.762546 1.096069 0.000000 19 H 4.922485 1.092128 1.760791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530365 0.7182474 0.6039529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8566987794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 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) = -0.574051067322E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589930 0.001418775 0.001795511 2 6 0.001410199 0.000139455 0.002429870 3 6 0.002637613 -0.001612780 -0.008867671 4 6 0.003471351 -0.001636682 -0.008615516 5 6 0.002972926 0.000172214 0.003123194 6 6 -0.000047493 -0.001302164 0.002725971 7 1 0.000033805 -0.000025299 0.000147765 8 1 -0.000117589 -0.000029730 0.000173693 9 6 0.018449230 -0.005839698 -0.017564799 10 1 0.000166648 -0.000012930 0.000266220 11 1 0.000104106 0.000189879 0.000205986 12 8 -0.015001195 0.016570668 0.017932922 13 16 -0.025857688 -0.020589141 0.024908741 14 8 -0.001846034 0.006556035 0.003803941 15 1 -0.000829119 0.000484978 -0.000069007 16 1 0.000607927 -0.000186264 -0.000847496 17 6 0.014935084 0.006192701 -0.019776896 18 1 -0.000473329 -0.000775371 -0.000145645 19 1 0.000973489 0.000285353 -0.001626785 ------------------------------------------------------------------- Cartesian Forces: Max 0.025857688 RMS 0.008540910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003684464 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49948 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781144 -1.117681 -0.427007 2 6 0 -1.596099 -1.542528 0.167302 3 6 0 -0.645093 -0.598866 0.606124 4 6 0 -0.930130 0.776808 0.473561 5 6 0 -2.143878 1.196459 -0.098926 6 6 0 -3.059430 0.252617 -0.560775 7 1 0 -3.496033 -1.850482 -0.800157 8 1 0 -1.384384 -2.605450 0.265378 9 6 0 0.240150 1.690908 0.655858 10 1 0 -2.350269 2.259625 -0.214092 11 1 0 -3.984974 0.572302 -1.035468 12 8 0 1.240168 1.294923 -0.369774 13 16 0 1.862947 -0.219887 -0.510857 14 8 0 3.202927 -0.622687 -0.130240 15 1 0 0.722559 1.631485 1.644513 16 1 0 0.046812 2.744378 0.391283 17 6 0 0.736062 -0.980375 0.947921 18 1 0 1.117032 -0.546173 1.881623 19 1 0 0.920600 -2.057049 1.004529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392131 0.000000 3 C 2.428835 1.409777 0.000000 4 C 2.797564 2.432412 1.411134 0.000000 5 C 2.422600 2.805884 2.442671 1.406070 0.000000 6 C 1.404655 2.427752 2.813485 2.424571 1.393692 7 H 1.089635 2.154196 3.416434 3.887013 3.406449 8 H 2.154946 1.088231 2.165419 3.418970 3.894106 9 C 4.264855 3.750414 2.455442 1.496117 2.549072 10 H 3.411332 3.894945 3.428024 2.165273 1.089120 11 H 2.162285 3.409675 3.901443 3.413366 2.157850 12 O 4.689870 4.047714 2.844824 2.385341 3.396295 13 S 4.730818 3.764873 2.771558 3.124701 4.269703 14 O 6.011837 4.895435 3.917915 4.405147 5.647884 15 H 4.911725 4.199129 2.814817 2.198404 3.383088 16 H 4.856175 4.596399 3.420844 2.198299 2.726808 17 C 3.778891 2.522768 1.473080 2.467571 3.758796 18 H 4.566418 3.360461 2.175951 2.814922 4.194386 19 H 4.078556 2.701751 2.176332 3.426058 4.603689 6 7 8 9 10 6 C 0.000000 7 H 2.161239 0.000000 8 H 3.414214 2.482822 0.000000 9 C 3.799488 5.349812 4.609803 0.000000 10 H 2.156659 4.306881 4.983150 2.791151 0.000000 11 H 1.088193 2.482804 4.307363 4.686527 2.488770 12 O 4.428253 5.701790 4.743902 1.486189 3.721038 13 S 4.945255 5.609028 4.103487 2.765110 4.897676 14 O 6.337873 6.843415 5.013111 3.840406 6.257215 15 H 4.589990 5.991412 4.928777 1.101675 3.645716 16 H 4.094389 5.923177 5.539390 1.103258 2.519417 17 C 4.266403 4.660847 2.757359 2.732578 4.623128 18 H 4.903693 5.493044 3.620767 2.697397 4.928153 19 H 4.860594 4.775585 2.481943 3.825150 5.551333 11 12 13 14 15 11 H 0.000000 12 O 5.316713 0.000000 13 S 5.924606 1.643901 0.000000 14 O 7.342571 2.754456 1.450056 0.000000 15 H 5.519514 2.106785 3.061647 3.792527 0.000000 16 H 4.796752 2.025889 3.591528 4.644370 1.807139 17 C 5.350964 2.677205 1.994052 2.715841 2.703190 18 H 5.982547 2.910942 2.527215 2.899036 2.225763 19 H 5.927878 3.636833 2.561167 2.924741 3.748878 16 17 18 19 16 H 0.000000 17 C 3.828668 0.000000 18 H 3.767520 1.097939 0.000000 19 H 4.918667 1.093840 1.758018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632967 0.7208264 0.6048097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1528730354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 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) = -0.611512585283E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186461 0.000960290 0.002194337 2 6 0.001176485 -0.000209169 0.001788005 3 6 0.003448913 -0.001468196 -0.008772491 4 6 0.003786982 -0.001320953 -0.008006722 5 6 0.002416418 0.000127714 0.002465460 6 6 0.000048951 -0.000716362 0.002875355 7 1 -0.000023123 -0.000005245 0.000228289 8 1 -0.000124808 -0.000048271 0.000211019 9 6 0.010986212 -0.002602227 -0.011094723 10 1 0.000121397 -0.000001620 0.000305737 11 1 0.000061281 0.000156364 0.000267962 12 8 -0.006853914 0.012617506 0.011314715 13 16 -0.023757775 -0.018839220 0.021741786 14 8 -0.002315494 0.007088775 0.003867992 15 1 -0.000614979 0.000385371 -0.000092116 16 1 0.000279941 -0.000029644 -0.000540854 17 6 0.011994019 0.004437811 -0.016995077 18 1 -0.000284092 -0.000700883 -0.000299494 19 1 0.000840047 0.000167962 -0.001459181 ------------------------------------------------------------------- Cartesian Forces: Max 0.023757775 RMS 0.006892934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004935 at pt 33 Maximum DWI gradient std dev = 0.004421355 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76795 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782258 -1.116830 -0.424382 2 6 0 -1.594877 -1.542908 0.168874 3 6 0 -0.641088 -0.600337 0.596583 4 6 0 -0.925951 0.775474 0.465188 5 6 0 -2.141517 1.196570 -0.096605 6 6 0 -3.059357 0.252065 -0.557554 7 1 0 -3.496774 -1.850423 -0.796511 8 1 0 -1.385973 -2.606206 0.268321 9 6 0 0.248872 1.689600 0.646548 10 1 0 -2.349020 2.259677 -0.209893 11 1 0 -3.984566 0.574076 -1.031492 12 8 0 1.237379 1.303885 -0.362670 13 16 0 1.853704 -0.227223 -0.502746 14 8 0 3.200884 -0.616638 -0.126976 15 1 0 0.715986 1.636007 1.644110 16 1 0 0.048791 2.744643 0.385893 17 6 0 0.747523 -0.976661 0.931000 18 1 0 1.114537 -0.554623 1.878080 19 1 0 0.930235 -2.055633 0.986932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394048 0.000000 3 C 2.427703 1.407511 0.000000 4 C 2.796073 2.431081 1.411123 0.000000 5 C 2.422769 2.806071 2.441449 1.403757 0.000000 6 C 1.402995 2.427824 2.811876 2.423092 1.395347 7 H 1.089573 2.154935 3.414435 3.885401 3.407456 8 H 2.155850 1.088179 2.164744 3.418498 3.894242 9 C 4.267399 3.751891 2.457303 1.499576 2.551336 10 H 3.410939 3.895106 3.427407 2.164190 1.089077 11 H 2.161780 3.410735 3.899835 3.411119 2.158319 12 O 4.692670 4.050733 2.841631 2.375829 3.391053 13 S 4.721195 3.751641 2.751677 3.109466 4.260743 14 O 6.011375 4.893345 3.909546 4.395384 5.641799 15 H 4.908613 4.197845 2.817836 2.196892 3.374688 16 H 4.856167 4.596937 3.421873 2.198645 2.725213 17 C 3.783657 2.527510 1.477056 2.467280 3.758385 18 H 4.560967 3.352464 2.174062 2.815850 4.191413 19 H 4.081147 2.703386 2.176996 3.425319 4.602883 6 7 8 9 10 6 C 0.000000 7 H 2.160762 0.000000 8 H 3.413502 2.482046 0.000000 9 C 3.802729 5.352013 4.611911 0.000000 10 H 2.157766 4.307480 4.983268 2.794195 0.000000 11 H 1.088264 2.484221 4.307713 4.688519 2.488229 12 O 4.427894 5.705267 4.750677 1.464392 3.714719 13 S 4.936688 5.598990 4.092628 2.751468 4.892170 14 O 6.334876 6.843180 5.015366 3.825108 6.251520 15 H 4.584303 5.988252 4.930253 1.102813 3.636008 16 H 4.094340 5.923153 5.541115 1.105029 2.517866 17 C 4.268242 4.664955 2.765205 2.727364 4.622132 18 H 4.899433 5.486047 3.612875 2.702330 4.927083 19 H 4.860838 4.777152 2.486836 3.821896 5.550478 11 12 13 14 15 11 H 0.000000 12 O 5.314946 0.000000 13 S 5.916675 1.656433 0.000000 14 O 7.339389 2.756686 1.451806 0.000000 15 H 5.511962 2.099839 3.061866 3.792872 0.000000 16 H 4.794612 2.012181 3.588785 4.636479 1.804808 17 C 5.352459 2.667290 1.959827 2.695906 2.708423 18 H 5.978329 2.913779 2.514337 2.894295 2.238849 19 H 5.928294 3.633473 2.532788 2.909870 3.755794 16 17 18 19 16 H 0.000000 17 C 3.825373 0.000000 18 H 3.774599 1.099899 0.000000 19 H 4.917402 1.095761 1.755318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728933 0.7235798 0.6056641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276354870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640407188543E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842790 0.000580204 0.002526313 2 6 0.001035498 -0.000456234 0.001072919 3 6 0.003739085 -0.001223909 -0.008413152 4 6 0.003730502 -0.001055862 -0.007131413 5 6 0.001877316 0.000066804 0.001761280 6 6 0.000067543 -0.000295308 0.002926177 7 1 -0.000084540 0.000012105 0.000320944 8 1 -0.000113740 -0.000056953 0.000229802 9 6 0.005222325 0.000003091 -0.006004523 10 1 0.000074165 0.000004289 0.000328137 11 1 0.000005745 0.000112900 0.000332864 12 8 -0.000327558 0.009166280 0.006188822 13 16 -0.020506195 -0.016386358 0.017148043 14 8 -0.002605375 0.007446459 0.003963648 15 1 -0.000443114 0.000304202 -0.000064007 16 1 0.000042394 0.000077143 -0.000305780 17 6 0.008660605 0.002322932 -0.013336607 18 1 -0.000156941 -0.000643041 -0.000345692 19 1 0.000625074 0.000021257 -0.001197775 ------------------------------------------------------------------- Cartesian Forces: Max 0.020506195 RMS 0.005437898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003006 at pt 33 Maximum DWI gradient std dev = 0.004161375 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03602 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783326 -1.116199 -0.420608 2 6 0 -1.593458 -1.543672 0.169877 3 6 0 -0.635911 -0.601873 0.585028 4 6 0 -0.920820 0.774134 0.455686 5 6 0 -2.139162 1.196637 -0.094571 6 6 0 -3.059316 0.251792 -0.553378 7 1 0 -3.498752 -1.850125 -0.790241 8 1 0 -1.387694 -2.607264 0.272142 9 6 0 0.253857 1.690723 0.640146 10 1 0 -2.348153 2.259805 -0.204364 11 1 0 -3.985017 0.575609 -1.025283 12 8 0 1.239313 1.312316 -0.357652 13 16 0 1.843709 -0.235244 -0.494964 14 8 0 3.198075 -0.608538 -0.122645 15 1 0 0.709745 1.640737 1.643781 16 1 0 0.048452 2.746390 0.381847 17 6 0 0.757566 -0.974947 0.914684 18 1 0 1.112680 -0.564779 1.873564 19 1 0 0.938565 -2.056271 0.969131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395418 0.000000 3 C 2.426360 1.405785 0.000000 4 C 2.794669 2.430299 1.411134 0.000000 5 C 2.422902 2.806603 2.440544 1.402015 0.000000 6 C 1.401855 2.428072 2.810268 2.421614 1.396395 7 H 1.089546 2.155431 3.412529 3.883916 3.408108 8 H 2.156610 1.088129 2.164410 3.418408 3.894720 9 C 4.269483 3.754336 2.459822 1.501342 2.551562 10 H 3.410797 3.895647 3.426969 2.163369 1.089064 11 H 2.161460 3.411645 3.898215 3.409103 2.158491 12 O 4.699284 4.057036 2.840639 2.370092 3.390676 13 S 4.710738 3.737393 2.729343 3.092766 4.251336 14 O 6.010296 4.890688 3.898755 4.383098 5.634318 15 H 4.905501 4.197333 2.821533 2.195750 3.366804 16 H 4.856180 4.598416 3.423522 2.198803 2.722933 17 C 3.786934 2.530909 1.479742 2.467174 3.758378 18 H 4.554794 3.344244 2.172389 2.817480 4.189346 19 H 4.082595 2.704201 2.177563 3.425220 4.602746 6 7 8 9 10 6 C 0.000000 7 H 2.160385 0.000000 8 H 3.413211 2.481629 0.000000 9 C 3.804227 5.354035 4.615497 0.000000 10 H 2.158629 4.307976 4.983764 2.794192 0.000000 11 H 1.088336 2.485133 4.308142 4.688837 2.487920 12 O 4.431843 5.712917 4.760348 1.452555 3.713644 13 S 4.927501 5.588999 4.081285 2.743256 4.886863 14 O 6.330927 6.843589 5.017971 3.812725 6.244575 15 H 4.578483 5.985151 4.932156 1.103457 3.626242 16 H 4.093395 5.923208 5.544020 1.106048 2.514781 17 C 4.269507 4.667863 2.771183 2.726700 4.621838 18 H 4.895140 5.478438 3.603910 2.710386 4.926808 19 H 4.860889 4.777831 2.490154 3.823221 5.550506 11 12 13 14 15 11 H 0.000000 12 O 5.318091 0.000000 13 S 5.908703 1.667061 0.000000 14 O 7.335787 2.753480 1.453368 0.000000 15 H 5.504471 2.096197 3.062583 3.790948 0.000000 16 H 4.791782 2.005388 3.589135 4.629274 1.803402 17 C 5.353485 2.661295 1.927167 2.677011 2.715819 18 H 5.974138 2.918535 2.500585 2.887151 2.253765 19 H 5.928418 3.632930 2.505793 2.897118 3.765020 16 17 18 19 16 H 0.000000 17 C 3.825586 0.000000 18 H 3.784395 1.101724 0.000000 19 H 4.919630 1.097718 1.752958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809697 0.7263714 0.6064501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6576335374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662664372955E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 -0.000666081 0.000302530 0.002707158 2 6 0.000944620 -0.000577060 0.000366403 3 6 0.003413989 -0.000962673 -0.007649187 4 6 0.003405225 -0.000782611 -0.006155665 5 6 0.001448291 0.000017344 0.001123883 6 6 -0.000019071 -0.000093298 0.002885435 7 1 -0.000140156 0.000021095 0.000405079 8 1 -0.000085875 -0.000055179 0.000210482 9 6 0.002208347 0.001304486 -0.003293585 10 1 0.000036205 0.000003240 0.000314939 11 1 -0.000052045 0.000068928 0.000389522 12 8 0.003380194 0.006714900 0.003578202 13 16 -0.016473880 -0.013369474 0.011780973 14 8 -0.002637413 0.007573982 0.004034347 15 1 -0.000328383 0.000251178 -0.000039904 16 1 -0.000059204 0.000117638 -0.000192489 17 6 0.005368582 0.000184257 -0.009292736 18 1 -0.000112245 -0.000597787 -0.000285686 19 1 0.000368901 -0.000121494 -0.000887172 ------------------------------------------------------------------- Cartesian Forces: Max 0.016473880 RMS 0.004221296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465304 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30419 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784585 -1.115813 -0.415599 2 6 0 -1.591847 -1.544790 0.169943 3 6 0 -0.630282 -0.603416 0.571996 4 6 0 -0.914943 0.772905 0.445213 5 6 0 -2.136789 1.196653 -0.093017 6 6 0 -3.059517 0.251650 -0.548126 7 1 0 -3.502410 -1.849670 -0.780701 8 1 0 -1.389208 -2.608553 0.276127 9 6 0 0.256770 1.693447 0.635161 10 1 0 -2.347676 2.259933 -0.198030 11 1 0 -3.986786 0.576737 -1.016232 12 8 0 1.245275 1.320341 -0.353431 13 16 0 1.833709 -0.243391 -0.488604 14 8 0 3.194614 -0.598099 -0.117044 15 1 0 0.703576 1.645878 1.643396 16 1 0 0.047051 2.749027 0.377859 17 6 0 0.764860 -0.976309 0.900893 18 1 0 1.110439 -0.576989 1.869468 19 1 0 0.943803 -2.059845 0.952971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396247 0.000000 3 C 2.424648 1.404436 0.000000 4 C 2.793530 2.430161 1.411158 0.000000 5 C 2.423055 2.807422 2.439683 1.400771 0.000000 6 C 1.401109 2.428348 2.808379 2.420253 1.396990 7 H 1.089550 2.155673 3.410581 3.882751 3.408507 8 H 2.157275 1.088085 2.164274 3.418739 3.895476 9 C 4.271520 3.757658 2.463013 1.502129 2.550720 10 H 3.410848 3.896486 3.426536 2.162808 1.089066 11 H 2.161197 3.412275 3.896325 3.407422 2.158498 12 O 4.709403 4.065976 2.841649 2.367290 3.394329 13 S 4.700541 3.723138 2.706611 3.075705 4.242060 14 O 6.008992 4.887616 3.886468 4.368552 5.625439 15 H 4.902414 4.197665 2.826021 2.194841 3.359257 16 H 4.856410 4.600661 3.425689 2.198869 2.720431 17 C 3.788294 2.532100 1.481096 2.467617 3.758881 18 H 4.547865 3.335772 2.171231 2.820088 4.188275 19 H 4.082286 2.703319 2.178089 3.425964 4.603142 6 7 8 9 10 6 C 0.000000 7 H 2.160045 0.000000 8 H 3.413222 2.481615 0.000000 9 C 3.804827 5.356285 4.620104 0.000000 10 H 2.159278 4.308336 4.984540 2.792535 0.000000 11 H 1.088409 2.485468 4.308559 4.688487 2.487827 12 O 4.439734 5.724688 4.772112 1.446950 3.717026 13 S 4.918563 5.580289 4.070135 2.738782 4.882115 14 O 6.326299 6.845217 5.020750 3.801043 6.236336 15 H 4.572473 5.982092 4.934506 1.103828 3.616359 16 H 4.092078 5.923593 5.547689 1.106542 2.511091 17 C 4.270058 4.669060 2.773908 2.730635 4.622637 18 H 4.890802 5.470054 3.593637 2.721608 4.927600 19 H 4.860336 4.776882 2.490409 3.828867 5.551497 11 12 13 14 15 11 H 0.000000 12 O 5.326042 0.000000 13 S 5.901624 1.676241 0.000000 14 O 7.332209 2.745217 1.454626 0.000000 15 H 5.496925 2.094452 3.064630 3.786799 0.000000 16 H 4.788964 2.002915 3.591305 4.621183 1.802650 17 C 5.354014 2.660588 1.900081 2.661379 2.725973 18 H 5.969930 2.925632 2.488957 2.879316 2.271075 19 H 5.927903 3.636376 2.483863 2.889253 3.777139 16 17 18 19 16 H 0.000000 17 C 3.829744 0.000000 18 H 3.797114 1.103186 0.000000 19 H 4.925461 1.099447 1.751170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871723 0.7290411 0.6071024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8348215621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679956624856E-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 -0.000702115 0.000108788 0.002694234 2 6 0.000792519 -0.000597428 -0.000240047 3 6 0.002642488 -0.000759511 -0.006458883 4 6 0.002950438 -0.000533868 -0.005236008 5 6 0.001157853 -0.000015735 0.000603384 6 6 -0.000193673 -0.000045028 0.002799746 7 1 -0.000181190 0.000023268 0.000454164 8 1 -0.000051881 -0.000047848 0.000147659 9 6 0.001186030 0.001512466 -0.002295975 10 1 0.000018072 -0.000002523 0.000259688 11 1 -0.000099131 0.000036888 0.000429403 12 8 0.004897922 0.004983501 0.002730433 13 16 -0.012346098 -0.010204786 0.006825871 14 8 -0.002425039 0.007467617 0.003983357 15 1 -0.000258315 0.000214339 -0.000038466 16 1 -0.000058102 0.000108793 -0.000178126 17 6 0.002654967 -0.001481641 -0.005700282 18 1 -0.000123514 -0.000548912 -0.000181251 19 1 0.000138771 -0.000218380 -0.000598900 ------------------------------------------------------------------- Cartesian Forces: Max 0.012346098 RMS 0.003225966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003491820 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57241 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786480 -1.115685 -0.409498 2 6 0 -1.590306 -1.546187 0.168824 3 6 0 -0.625136 -0.605010 0.558595 4 6 0 -0.908609 0.771825 0.433978 5 6 0 -2.134336 1.196604 -0.092135 6 6 0 -3.060249 0.251513 -0.541692 7 1 0 -3.508044 -1.849150 -0.768015 8 1 0 -1.390282 -2.610002 0.279003 9 6 0 0.259212 1.696638 0.630218 10 1 0 -2.347274 2.259974 -0.192031 11 1 0 -3.990184 0.577550 -1.003994 12 8 0 1.254365 1.327816 -0.348892 13 16 0 1.824459 -0.251060 -0.484322 14 8 0 3.190804 -0.585270 -0.110188 15 1 0 0.697289 1.651388 1.642697 16 1 0 0.046006 2.751729 0.372522 17 6 0 0.768785 -0.980960 0.890611 18 1 0 1.107004 -0.591014 1.866677 19 1 0 0.945119 -2.066366 0.939512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422685 1.403314 0.000000 4 C 2.792946 2.430678 1.411226 0.000000 5 C 2.423364 2.808376 2.438637 1.399871 0.000000 6 C 1.400592 2.428435 2.806072 2.419134 1.397359 7 H 1.089569 2.155731 3.408657 3.882185 3.408887 8 H 2.157866 1.088049 2.164167 3.419471 3.896359 9 C 4.273922 3.761584 2.466735 1.502530 2.549686 10 H 3.411051 3.897446 3.425979 2.162460 1.089071 11 H 2.160874 3.412503 3.894057 3.406113 2.158445 12 O 4.722584 4.076773 2.844621 2.366531 3.400947 13 S 4.691901 3.710064 2.685791 3.059286 4.233392 14 O 6.008232 4.884692 3.874152 4.352356 5.615382 15 H 4.899474 4.198795 2.831150 2.193979 3.351801 16 H 4.857101 4.603379 3.428228 2.198884 2.718126 17 C 3.787921 2.530962 1.481414 2.468688 3.759746 18 H 4.540426 3.327242 2.170617 2.823589 4.187936 19 H 4.080251 2.700541 2.178614 3.427419 4.603729 6 7 8 9 10 6 C 0.000000 7 H 2.159753 0.000000 8 H 3.413298 2.481946 0.000000 9 C 3.805335 5.359094 4.625077 0.000000 10 H 2.159748 4.308602 4.985417 2.790557 0.000000 11 H 1.088486 2.485361 4.308835 4.688323 2.487768 12 O 4.451010 5.740150 4.784854 1.443959 3.723618 13 S 4.910830 5.574045 4.059783 2.736006 4.877918 14 O 6.321555 6.848700 5.023680 3.788078 6.226750 15 H 4.566212 5.979141 4.937314 1.104117 3.606379 16 H 4.090927 5.924541 5.551562 1.106834 2.507654 17 C 4.269893 4.668626 2.772980 2.738066 4.624456 18 H 4.886317 5.461060 3.582382 2.735130 4.929345 19 H 4.858961 4.774253 2.487150 3.837490 5.553149 11 12 13 14 15 11 H 0.000000 12 O 5.338291 0.000000 13 S 5.896332 1.684102 0.000000 14 O 7.329231 2.732521 1.455531 0.000000 15 H 5.489126 2.093194 3.068230 3.780590 0.000000 16 H 4.786719 2.002024 3.593581 4.610675 1.802295 17 C 5.354089 2.665071 1.880863 2.650348 2.738613 18 H 5.965536 2.934684 2.481432 2.872325 2.290502 19 H 5.926611 3.643637 2.468984 2.887666 3.791779 16 17 18 19 16 H 0.000000 17 C 3.837160 0.000000 18 H 3.812106 1.104153 0.000000 19 H 4.933957 1.100723 1.750001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918242 0.7313878 0.6075498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9602310563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693611638594E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-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 -0.000896670 -0.000013269 0.002518298 2 6 0.000514581 -0.000561328 -0.000663757 3 6 0.001754878 -0.000648604 -0.005057251 4 6 0.002455000 -0.000382224 -0.004414221 5 6 0.000963364 -0.000049580 0.000187192 6 6 -0.000418031 -0.000039051 0.002699179 7 1 -0.000203961 0.000025157 0.000454722 8 1 -0.000026918 -0.000042098 0.000060415 9 6 0.000967854 0.001191573 -0.001982833 10 1 0.000021492 -0.000007930 0.000174622 11 1 -0.000128939 0.000022903 0.000448991 12 8 0.005299994 0.003590632 0.002500133 13 16 -0.008757499 -0.007419057 0.003296110 14 8 -0.002036835 0.007138587 0.003760266 15 1 -0.000212210 0.000177622 -0.000048273 16 1 -0.000017881 0.000075015 -0.000199423 17 6 0.000875209 -0.002326595 -0.003245854 18 1 -0.000140245 -0.000481586 -0.000098556 19 1 -0.000013184 -0.000250167 -0.000389761 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757499 RMS 0.002493916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272393 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84066 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789454 -1.115762 -0.402647 2 6 0 -1.589317 -1.547761 0.166576 3 6 0 -0.621183 -0.606773 0.546037 4 6 0 -0.902239 0.770765 0.422412 5 6 0 -2.131808 1.196447 -0.092098 6 6 0 -3.061809 0.251393 -0.534114 7 1 0 -3.515622 -1.848538 -0.753233 8 1 0 -1.391053 -2.611585 0.279615 9 6 0 0.261883 1.699386 0.624768 10 1 0 -2.346400 2.259882 -0.187731 11 1 0 -3.995268 0.578379 -0.988771 12 8 0 1.265729 1.334275 -0.343722 13 16 0 1.816541 -0.257832 -0.481978 14 8 0 3.187114 -0.570461 -0.102405 15 1 0 0.690920 1.656831 1.641540 16 1 0 0.046081 2.753780 0.365294 17 6 0 0.769803 -0.987922 0.883294 18 1 0 1.102463 -0.605806 1.864958 19 1 0 0.943165 -2.074767 0.928543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420841 1.402402 0.000000 4 C 2.793079 2.431685 1.411342 0.000000 5 C 2.423891 2.809250 2.437377 1.399202 0.000000 6 C 1.400205 2.428200 2.803539 2.418353 1.397643 7 H 1.089583 2.155729 3.407031 3.882353 3.409395 8 H 2.158354 1.088029 2.164012 3.420471 3.897178 9 C 4.276833 3.765746 2.470703 1.502819 2.548843 10 H 3.411372 3.898314 3.425274 2.162254 1.089077 11 H 2.160473 3.412316 3.891616 3.405184 2.158359 12 O 4.738213 4.088743 2.849522 2.367401 3.409629 13 S 4.685887 3.699245 2.668534 3.044289 4.225683 14 O 6.008899 4.882803 3.863278 4.335565 5.604730 15 H 4.896833 4.200525 2.836485 2.193066 3.344435 16 H 4.858328 4.606221 3.430922 2.198845 2.716191 17 C 3.786595 2.528350 1.481168 2.470044 3.760612 18 H 4.533112 3.319256 2.170371 2.827493 4.187922 19 H 4.077279 2.696626 2.179106 3.429101 4.604129 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413242 2.482501 0.000000 9 C 3.806129 5.362481 4.629881 0.000000 10 H 2.160050 4.308827 4.986210 2.788808 0.000000 11 H 1.088568 2.485049 4.308899 4.688657 2.487546 12 O 4.465027 5.758413 4.797587 1.441869 3.732098 13 S 4.905133 5.570987 4.050782 2.733597 4.873966 14 O 6.317504 6.854468 5.027100 3.773323 6.215939 15 H 4.559792 5.976416 4.940529 1.104404 3.596556 16 H 4.090215 5.926058 5.555163 1.107088 2.504743 17 C 4.269215 4.667307 2.769478 2.747080 4.626667 18 H 4.881751 5.452157 3.571285 2.749283 4.931567 19 H 4.856974 4.770779 2.481502 3.847162 5.554861 11 12 13 14 15 11 H 0.000000 12 O 5.354023 0.000000 13 S 5.893489 1.690359 0.000000 14 O 7.327489 2.716242 1.456118 0.000000 15 H 5.481054 2.091820 3.072830 3.772686 0.000000 16 H 4.785224 2.001310 3.594747 4.597326 1.802198 17 C 5.353861 2.672847 1.868866 2.643723 2.752432 18 H 5.960950 2.944289 2.477721 2.866625 2.310587 19 H 5.924812 3.652981 2.460408 2.891557 3.807469 16 17 18 19 16 H 0.000000 17 C 3.846094 0.000000 18 H 3.827761 1.104690 0.000000 19 H 4.943367 1.101514 1.749313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958553 0.7332106 0.6077266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0414750538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 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) = -0.704729778477E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-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 -0.001133286 -0.000058109 0.002267200 2 6 0.000162053 -0.000501157 -0.000869706 3 6 0.001017202 -0.000612362 -0.003788087 4 6 0.001970006 -0.000342274 -0.003683865 5 6 0.000809890 -0.000091266 -0.000131848 6 6 -0.000646728 -0.000007941 0.002575293 7 1 -0.000211032 0.000029457 0.000418475 8 1 -0.000020238 -0.000040001 -0.000018365 9 6 0.000907885 0.000749083 -0.001823024 10 1 0.000037231 -0.000009654 0.000084458 11 1 -0.000142555 0.000023347 0.000448067 12 8 0.005155674 0.002450274 0.002323160 13 16 -0.005949023 -0.005311649 0.001362732 14 8 -0.001554459 0.006613541 0.003409198 15 1 -0.000178182 0.000137801 -0.000059131 16 1 0.000018016 0.000036847 -0.000212556 17 6 -0.000023536 -0.002432434 -0.001973537 18 1 -0.000137634 -0.000400213 -0.000059463 19 1 -0.000081284 -0.000233290 -0.000269001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613541 RMS 0.001987392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10922 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793764 -1.115887 -0.395301 2 6 0 -1.589306 -1.549422 0.163524 3 6 0 -0.618592 -0.608841 0.534771 4 6 0 -0.896196 0.769511 0.410886 5 6 0 -2.129273 1.196140 -0.092961 6 6 0 -3.064408 0.251415 -0.525524 7 1 0 -3.524935 -1.847697 -0.737408 8 1 0 -1.392033 -2.613306 0.277714 9 6 0 0.264819 1.701234 0.618775 10 1 0 -2.344627 2.259671 -0.185943 11 1 0 -4.001920 0.579599 -0.971082 12 8 0 1.278517 1.339436 -0.338075 13 16 0 1.810226 -0.263654 -0.480890 14 8 0 3.184005 -0.554273 -0.094050 15 1 0 0.684513 1.661746 1.639890 16 1 0 0.047247 2.754822 0.356455 17 6 0 0.768984 -0.995856 0.877502 18 1 0 1.097349 -0.620343 1.863481 19 1 0 0.939361 -2.083780 0.918953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419401 1.401714 0.000000 4 C 2.793819 2.432907 1.411476 0.000000 5 C 2.424546 2.809886 2.436013 1.398697 0.000000 6 C 1.399900 2.427700 2.801122 2.417939 1.397889 7 H 1.089585 2.155762 3.405883 3.883121 3.410004 8 H 2.158718 1.088029 2.163832 3.421555 3.897794 9 C 4.280123 3.769854 2.474656 1.503091 2.548208 10 H 3.411736 3.898952 3.424469 2.162114 1.089092 11 H 2.160055 3.411857 3.889330 3.404618 2.158246 12 O 4.755561 4.101404 2.855988 2.369628 3.419598 13 S 4.682985 3.691244 2.655160 3.031075 4.219139 14 O 6.011646 4.882742 3.854626 4.319191 5.594182 15 H 4.894452 4.202559 2.841643 2.192071 3.337207 16 H 4.859925 4.608909 3.433565 2.198752 2.714536 17 C 3.785183 2.525417 1.480747 2.471250 3.761189 18 H 4.526413 3.312273 2.170266 2.831245 4.187883 19 H 4.074347 2.692651 2.179509 3.430550 4.604168 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413013 2.483124 0.000000 9 C 3.807250 5.366227 4.634301 0.000000 10 H 2.160207 4.309027 4.986815 2.787227 0.000000 11 H 1.088648 2.484730 4.308787 4.689432 2.487108 12 O 4.481063 5.778446 4.809907 1.440154 3.741277 13 S 4.901974 5.571260 4.043613 2.730994 4.870007 14 O 6.314901 6.862707 5.031695 3.757271 6.204233 15 H 4.553291 5.973876 4.944051 1.104707 3.587042 16 H 4.089906 5.927918 5.558285 1.107338 2.502086 17 C 4.268380 4.665974 2.765119 2.755979 4.628601 18 H 4.877246 5.443944 3.561401 2.762629 4.933743 19 H 4.854876 4.767516 2.475275 3.856352 5.556163 11 12 13 14 15 11 H 0.000000 12 O 5.372250 0.000000 13 S 5.893420 1.694995 0.000000 14 O 7.327508 2.697511 1.456494 0.000000 15 H 5.472739 2.090232 3.077678 3.763609 0.000000 16 H 4.784319 2.000429 3.594501 4.581737 1.802256 17 C 5.353583 2.681575 1.861595 2.640310 2.766084 18 H 5.956270 2.953033 2.476186 2.861892 2.329884 19 H 5.923013 3.662452 2.455774 2.898964 3.822783 16 17 18 19 16 H 0.000000 17 C 3.854865 0.000000 18 H 3.842601 1.104983 0.000000 19 H 4.952206 1.101964 1.748926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003042 0.7344026 0.6075907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0899920729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 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) = -0.714006242160E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321101 -0.000036056 0.002022404 2 6 -0.000173130 -0.000431221 -0.000896183 3 6 0.000507941 -0.000609426 -0.002848920 4 6 0.001526794 -0.000365207 -0.003054045 5 6 0.000661305 -0.000127150 -0.000347120 6 6 -0.000833878 0.000055821 0.002410125 7 1 -0.000208453 0.000034956 0.000369958 8 1 -0.000029341 -0.000037951 -0.000067605 9 6 0.000814392 0.000365223 -0.001664381 10 1 0.000052494 -0.000008864 0.000011309 11 1 -0.000143713 0.000030320 0.000429209 12 8 0.004677960 0.001583172 0.002082840 13 16 -0.003779313 -0.003819299 0.000512443 14 8 -0.001049137 0.005938737 0.003014807 15 1 -0.000152151 0.000099928 -0.000066722 16 1 0.000036181 0.000005328 -0.000207436 17 6 -0.000368111 -0.002159908 -0.001442559 18 1 -0.000123005 -0.000321477 -0.000050050 19 1 -0.000095735 -0.000196924 -0.000208074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938737 RMS 0.001616436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003645950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37804 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799491 -1.115866 -0.387488 2 6 0 -1.590504 -1.551102 0.160053 3 6 0 -0.617174 -0.611297 0.524511 4 6 0 -0.890709 0.767899 0.399532 5 6 0 -2.126856 1.195694 -0.094636 6 6 0 -3.068134 0.251728 -0.516092 7 1 0 -3.535846 -1.846470 -0.720925 8 1 0 -1.393826 -2.615151 0.273862 9 6 0 0.267790 1.702080 0.612356 10 1 0 -2.341894 2.259401 -0.186689 11 1 0 -4.009953 0.581460 -0.951482 12 8 0 1.291908 1.343306 -0.332205 13 16 0 1.805678 -0.268629 -0.480422 14 8 0 3.181847 -0.537277 -0.085305 15 1 0 0.677995 1.665873 1.637779 16 1 0 0.049082 2.754811 0.346545 17 6 0 0.767225 -1.003918 0.872012 18 1 0 1.091969 -0.634194 1.861594 19 1 0 0.934845 -2.092669 0.909653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418437 1.401226 0.000000 4 C 2.794891 2.434097 1.411602 0.000000 5 C 2.425183 2.810237 2.434686 1.398310 0.000000 6 C 1.399650 2.427088 2.799083 2.417846 1.398106 7 H 1.089579 2.155857 3.405203 3.884211 3.410609 8 H 2.158965 1.088042 2.163665 3.422564 3.898162 9 C 4.283540 3.773728 2.478424 1.503365 2.547664 10 H 3.412059 3.899327 3.423649 2.161983 1.089123 11 H 2.159682 3.411314 3.887438 3.404362 2.158130 12 O 4.773900 4.114391 2.863394 2.372836 3.430186 13 S 4.683378 3.686326 2.645283 3.019804 4.214013 14 O 6.016849 4.885015 3.848365 4.303982 5.584407 15 H 4.892105 4.204604 2.846460 2.190992 3.330093 16 H 4.861616 4.611281 3.436022 2.198598 2.712967 17 C 3.784222 2.522932 1.480361 2.472108 3.761437 18 H 4.520380 3.306301 2.170135 2.834520 4.187620 19 H 4.072098 2.689346 2.179808 3.431577 4.603905 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412672 2.483691 0.000000 9 C 3.808582 5.370054 4.638321 0.000000 10 H 2.160251 4.309189 4.987204 2.785593 0.000000 11 H 1.088720 2.484508 4.308586 4.690465 2.486527 12 O 4.498368 5.799394 4.821811 1.438657 3.750323 13 S 4.901641 5.574882 4.038804 2.728178 4.866166 14 O 6.314298 6.873528 5.038188 3.740746 6.192205 15 H 4.546697 5.971306 4.947715 1.105021 3.577805 16 H 4.089816 5.929839 5.560913 1.107579 2.499307 17 C 4.267723 4.665165 2.761158 2.763925 4.629981 18 H 4.872854 5.436514 3.553063 2.774535 4.935562 19 H 4.853121 4.765131 2.469802 3.864385 5.556933 11 12 13 14 15 11 H 0.000000 12 O 5.391998 0.000000 13 S 5.896280 1.698311 0.000000 14 O 7.329654 2.677577 1.456753 0.000000 15 H 5.464164 2.088487 3.082327 3.753953 0.000000 16 H 4.783732 1.999416 3.593145 4.564926 1.802388 17 C 5.353502 2.689775 1.856910 2.639055 2.778875 18 H 5.951540 2.960276 2.475491 2.857866 2.347718 19 H 5.921640 3.670917 2.453117 2.908300 3.837028 16 17 18 19 16 H 0.000000 17 C 3.862627 0.000000 18 H 3.855949 1.105181 0.000000 19 H 4.959812 1.102222 1.748722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058134 0.7349272 0.6071104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134245298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721818098145E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428552 0.000022844 0.001820971 2 6 -0.000437905 -0.000357085 -0.000813297 3 6 0.000194331 -0.000606549 -0.002234731 4 6 0.001141349 -0.000399221 -0.002536271 5 6 0.000504091 -0.000143513 -0.000460330 6 6 -0.000951702 0.000133206 0.002201800 7 1 -0.000200478 0.000040632 0.000326598 8 1 -0.000045904 -0.000033739 -0.000086220 9 6 0.000667968 0.000087977 -0.001484505 10 1 0.000059512 -0.000007873 -0.000034891 11 1 -0.000135702 0.000037818 0.000396651 12 8 0.003996716 0.000964555 0.001789893 13 16 -0.002055106 -0.002741906 0.000212495 14 8 -0.000573317 0.005166343 0.002642033 15 1 -0.000132453 0.000067680 -0.000070001 16 1 0.000039317 -0.000016271 -0.000189007 17 6 -0.000447170 -0.001798158 -0.001250326 18 1 -0.000107692 -0.000257047 -0.000052544 19 1 -0.000087303 -0.000159693 -0.000178315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166343 RMS 0.001324469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004424225 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.64696 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806614 -1.115540 -0.379087 2 6 0 -1.592987 -1.552741 0.156486 3 6 0 -0.616647 -0.614149 0.514705 4 6 0 -0.885916 0.765867 0.388320 5 6 0 -2.124733 1.195170 -0.096931 6 6 0 -3.072964 0.252445 -0.506005 7 1 0 -3.548314 -1.844739 -0.703613 8 1 0 -1.396893 -2.617063 0.268916 9 6 0 0.270503 1.701994 0.605656 10 1 0 -2.338464 2.259145 -0.189432 11 1 0 -4.019137 0.584067 -0.930532 12 8 0 1.305128 1.346010 -0.326387 13 16 0 1.803094 -0.272818 -0.480162 14 8 0 3.180915 -0.520034 -0.076188 15 1 0 0.671242 1.669091 1.635265 16 1 0 0.051114 2.753867 0.336086 17 6 0 0.765057 -1.011796 0.866073 18 1 0 1.086349 -0.647452 1.858967 19 1 0 0.930209 -2.101211 0.899824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435085 1.411709 0.000000 5 C 2.425686 2.810336 2.433528 1.398012 0.000000 6 C 1.399441 2.426505 2.797558 2.417974 1.398289 7 H 1.089572 2.156000 3.404896 3.885349 3.411112 8 H 2.159118 1.088060 2.163529 3.423385 3.898296 9 C 4.286824 3.777254 2.481900 1.503620 2.547088 10 H 3.412276 3.899470 3.422906 2.161845 1.089165 11 H 2.159390 3.410830 3.886048 3.404335 2.158032 12 O 4.792538 4.127347 2.871041 2.376561 3.440835 13 S 4.687195 3.684683 2.638449 3.010631 4.210662 14 O 6.024689 4.889863 3.844410 4.290504 5.576043 15 H 4.889506 4.206391 2.850877 2.189846 3.323038 16 H 4.863166 4.613263 3.438218 2.198385 2.711337 17 C 3.783916 2.521211 1.480097 2.472659 3.761511 18 H 4.514771 3.301035 2.169872 2.837270 4.187104 19 H 4.070750 2.686984 2.180007 3.432211 4.603511 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412300 2.484131 0.000000 9 C 3.809954 5.373719 4.641966 0.000000 10 H 2.160220 4.309289 4.987388 2.783754 0.000000 11 H 1.088778 2.484404 4.308372 4.691550 2.485916 12 O 4.516175 5.820573 4.833347 1.437316 3.758767 13 S 4.904336 5.581973 4.036894 2.725384 4.862906 14 O 6.316049 6.887019 5.047073 3.724623 6.180631 15 H 4.539934 5.968417 4.951283 1.105337 3.568755 16 H 4.089754 5.931612 5.563103 1.107807 2.496197 17 C 4.267471 4.665069 2.758170 2.770751 4.630873 18 H 4.868552 5.429586 3.546000 2.785012 4.936961 19 H 4.851953 4.763817 2.465674 3.871190 5.557283 11 12 13 14 15 11 H 0.000000 12 O 5.412332 0.000000 13 S 5.902157 1.700653 0.000000 14 O 7.334146 2.657687 1.456950 0.000000 15 H 5.455295 2.086689 3.086604 3.744302 0.000000 16 H 4.783230 1.998370 3.591172 4.547973 1.802544 17 C 5.353791 2.696829 1.853634 2.639329 2.790630 18 H 5.946758 2.966063 2.474995 2.854517 2.364049 19 H 5.920890 3.677973 2.451389 2.918630 3.850080 16 17 18 19 16 H 0.000000 17 C 3.869215 0.000000 18 H 3.867797 1.105357 0.000000 19 H 4.966124 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126142 0.7347757 0.6062576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1143329142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728408126909E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458878 0.000088372 0.001664077 2 6 -0.000618812 -0.000282471 -0.000681440 3 6 0.000017183 -0.000587308 -0.001852183 4 6 0.000817779 -0.000416328 -0.002120937 5 6 0.000342120 -0.000139825 -0.000487740 6 6 -0.000998832 0.000203417 0.001965842 7 1 -0.000188529 0.000045846 0.000293590 8 1 -0.000062293 -0.000027944 -0.000083798 9 6 0.000494385 -0.000089740 -0.001294248 10 1 0.000057142 -0.000007431 -0.000055727 11 1 -0.000121899 0.000042989 0.000355432 12 8 0.003231576 0.000540567 0.001466059 13 16 -0.000675638 -0.001920335 0.000150001 14 8 -0.000163278 0.004348551 0.002328957 15 1 -0.000116948 0.000041781 -0.000069617 16 1 0.000033946 -0.000028589 -0.000164085 17 6 -0.000420619 -0.001472970 -0.001191245 18 1 -0.000095456 -0.000210189 -0.000058110 19 1 -0.000072950 -0.000128395 -0.000164828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348551 RMS 0.001090401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005365064 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91587 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815030 -1.114817 -0.369965 2 6 0 -1.596714 -1.554276 0.153068 3 6 0 -0.616756 -0.617337 0.504868 4 6 0 -0.881916 0.763443 0.377207 5 6 0 -2.123100 1.194641 -0.099594 6 6 0 -3.078801 0.253618 -0.495467 7 1 0 -3.562267 -1.842455 -0.685142 8 1 0 -1.401455 -2.618961 0.263663 9 6 0 0.272705 1.701116 0.598815 10 1 0 -2.334770 2.258962 -0.193399 11 1 0 -4.029206 0.587397 -0.908806 12 8 0 1.317485 1.347701 -0.320938 13 16 0 1.802666 -0.276193 -0.479881 14 8 0 3.181379 -0.503164 -0.066585 15 1 0 0.664195 1.671333 1.632393 16 1 0 0.052971 2.752177 0.325528 17 6 0 0.762763 -1.019446 0.859223 18 1 0 1.080440 -0.660489 1.855440 19 1 0 0.925694 -2.109422 0.888771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796972 2.435773 1.411793 0.000000 5 C 2.425998 2.810243 2.432635 1.397787 0.000000 6 C 1.399264 2.426038 2.796587 2.418219 1.398429 7 H 1.089568 2.156165 3.404861 3.886332 3.411455 8 H 2.159197 1.088077 2.163431 3.423955 3.898242 9 C 4.289770 3.780343 2.484993 1.503826 2.546404 10 H 3.412361 3.899429 3.422316 2.161702 1.089212 11 H 2.159190 3.410478 3.885187 3.404447 2.157965 12 O 4.810830 4.139892 2.878301 2.380364 3.451093 13 S 4.694517 3.686449 2.634333 3.003735 4.209467 14 O 6.035154 4.897270 3.842580 4.279207 5.569662 15 H 4.886417 4.207690 2.854847 2.188656 3.316025 16 H 4.864441 4.614839 3.440105 2.198124 2.709600 17 C 3.784257 2.520283 1.479976 2.473054 3.761611 18 H 4.509272 3.296070 2.169419 2.839647 4.186446 19 H 4.070218 2.685514 2.180103 3.432564 4.603134 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411961 2.484412 0.000000 9 C 3.811207 5.377031 4.645235 0.000000 10 H 2.160146 4.309314 4.987396 2.781676 0.000000 11 H 1.088819 2.484399 4.308189 4.692519 2.485368 12 O 4.533742 5.841381 4.844461 1.436111 3.766381 13 S 4.910160 5.592658 4.038293 2.722888 4.860809 14 O 6.320326 6.903121 5.058461 3.709716 6.170358 15 H 4.532959 5.964953 4.954488 1.105637 3.559861 16 H 4.089600 5.933132 5.564918 1.108015 2.492760 17 C 4.267727 4.665651 2.756262 2.776585 4.631488 18 H 4.864323 5.422761 3.539657 2.794409 4.938076 19 H 4.851397 4.763430 2.462927 3.876940 5.557382 11 12 13 14 15 11 H 0.000000 12 O 5.432381 0.000000 13 S 5.911049 1.702262 0.000000 14 O 7.341063 2.639034 1.457113 0.000000 15 H 5.446157 2.084953 3.090417 3.735128 0.000000 16 H 4.782680 1.997365 3.589032 4.531880 1.802696 17 C 5.354515 2.702570 1.851222 2.640714 2.801392 18 H 5.941949 2.970798 2.474473 2.851819 2.379160 19 H 5.920739 3.683557 2.450105 2.929315 3.862054 16 17 18 19 16 H 0.000000 17 C 3.874761 0.000000 18 H 3.878481 1.105539 0.000000 19 H 4.971321 1.102482 1.748657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206772 0.7339609 0.6050171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929005781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733981346470E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 -0.001426131 0.000140530 0.001536578 2 6 -0.000721761 -0.000211609 -0.000540918 3 6 -0.000076312 -0.000548471 -0.001606374 4 6 0.000554779 -0.000408657 -0.001784003 5 6 0.000187953 -0.000124091 -0.000453649 6 6 -0.000990772 0.000252685 0.001726630 7 1 -0.000172834 0.000049914 0.000268631 8 1 -0.000073904 -0.000021752 -0.000071167 9 6 0.000325535 -0.000191459 -0.001110762 10 1 0.000048130 -0.000007192 -0.000058630 11 1 -0.000105961 0.000045075 0.000310992 12 8 0.002485655 0.000262612 0.001130136 13 16 0.000391159 -0.001269371 0.000170137 14 8 0.000157375 0.003539026 0.002095929 15 1 -0.000103120 0.000021754 -0.000066627 16 1 0.000025443 -0.000033717 -0.000137884 17 6 -0.000360336 -0.001212693 -0.001183580 18 1 -0.000085604 -0.000179067 -0.000064344 19 1 -0.000059293 -0.000103517 -0.000161096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539026 RMS 0.000908924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376437 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18473 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824519 -1.113689 -0.360089 2 6 0 -1.601530 -1.555648 0.149968 3 6 0 -0.617309 -0.620730 0.494731 4 6 0 -0.878780 0.760732 0.366252 5 6 0 -2.122129 1.194171 -0.102336 6 6 0 -3.085480 0.255219 -0.484680 7 1 0 -3.577452 -1.839667 -0.665384 8 1 0 -1.407450 -2.620760 0.258664 9 6 0 0.274243 1.699611 0.591962 10 1 0 -2.331273 2.258889 -0.197806 11 1 0 -4.039866 0.591316 -0.886875 12 8 0 1.328420 1.348551 -0.316231 13 16 0 1.804483 -0.278680 -0.479482 14 8 0 3.183244 -0.487333 -0.056296 15 1 0 0.656964 1.672567 1.629185 16 1 0 0.054421 2.749956 0.315262 17 6 0 0.760498 -1.026877 0.851177 18 1 0 1.074283 -0.673728 1.850912 19 1 0 0.921382 -2.117360 0.875897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417748 1.400580 0.000000 4 C 2.797665 2.436137 1.411847 0.000000 5 C 2.426110 2.810015 2.432044 1.397627 0.000000 6 C 1.399119 2.425722 2.796141 2.418503 1.398522 7 H 1.089567 2.156324 3.405014 3.887053 3.411622 8 H 2.159213 1.088092 2.163370 3.424260 3.898049 9 C 4.292248 3.782935 2.487630 1.503961 2.545607 10 H 3.412317 3.899251 3.421913 2.161567 1.089256 11 H 2.159077 3.410276 3.884815 3.404629 2.157929 12 O 4.828194 4.151665 2.884717 2.383914 3.460617 13 S 4.705227 3.691582 2.632711 2.999257 4.210678 14 O 6.047961 4.906924 3.842608 4.270393 5.565659 15 H 4.882741 4.208355 2.858316 2.187453 3.309136 16 H 4.865403 4.616029 3.441650 2.197834 2.707807 17 C 3.785110 2.520014 1.479987 2.473445 3.761885 18 H 4.503638 3.291044 2.168760 2.841892 4.185842 19 H 4.070233 2.684694 2.180082 3.432745 4.602840 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411686 2.484528 0.000000 9 C 3.812239 5.379867 4.648095 0.000000 10 H 2.160050 4.309263 4.987262 2.779432 0.000000 11 H 1.088841 2.484464 4.308051 4.693274 2.484936 12 O 4.550414 5.861248 4.854989 1.435042 3.773075 13 S 4.919026 5.606823 4.043107 2.720893 4.860357 14 O 6.327069 6.921475 5.072000 3.696654 6.162115 15 H 4.525835 5.960798 4.957095 1.105910 3.551229 16 H 4.089327 5.934375 5.566404 1.108201 2.489161 17 C 4.268470 4.666733 2.755274 2.781613 4.632027 18 H 4.860202 5.415700 3.533439 2.803169 4.939160 19 H 4.851314 4.763630 2.461270 3.881839 5.557352 11 12 13 14 15 11 H 0.000000 12 O 5.451380 0.000000 13 S 5.922776 1.703281 0.000000 14 O 7.350284 2.622673 1.457260 0.000000 15 H 5.436899 2.083382 3.093645 3.726676 0.000000 16 H 4.782055 1.996445 3.587056 4.517481 1.802835 17 C 5.355640 2.707034 1.849421 2.642785 2.811230 18 H 5.937200 2.975014 2.473862 2.849544 2.393412 19 H 5.921003 3.687735 2.449013 2.939726 3.873101 16 17 18 19 16 H 0.000000 17 C 3.879461 0.000000 18 H 3.888438 1.105733 0.000000 19 H 4.975610 1.102565 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297946 0.7325352 0.6034047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0496210361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 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) = -0.738736527215E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-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 -0.001346659 0.000170899 0.001421646 2 6 -0.000760001 -0.000149112 -0.000415623 3 6 -0.000123016 -0.000494825 -0.001430917 4 6 0.000350151 -0.000379951 -0.001503910 5 6 0.000055157 -0.000104526 -0.000382366 6 6 -0.000946995 0.000276200 0.001507591 7 1 -0.000154172 0.000052207 0.000247446 8 1 -0.000079128 -0.000015977 -0.000056255 9 6 0.000185314 -0.000240731 -0.000948091 10 1 0.000036191 -0.000006737 -0.000051497 11 1 -0.000090971 0.000044404 0.000268419 12 8 0.001833165 0.000092364 0.000800712 13 16 0.001157784 -0.000754701 0.000197896 14 8 0.000376270 0.002791958 0.001947811 15 1 -0.000089148 0.000006928 -0.000061888 16 1 0.000017069 -0.000033937 -0.000113701 17 6 -0.000296138 -0.001011377 -0.001193459 18 1 -0.000076695 -0.000159610 -0.000070961 19 1 -0.000048178 -0.000083477 -0.000162853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791958 RMS 0.000776596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007328065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.45355 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834729 -1.112230 -0.349594 2 6 0 -1.607165 -1.556819 0.147263 3 6 0 -0.618168 -0.624168 0.484266 4 6 0 -0.876510 0.757889 0.355621 5 6 0 -2.121913 1.193793 -0.104863 6 6 0 -3.092770 0.257150 -0.473822 7 1 0 -3.593387 -1.836507 -0.644581 8 1 0 -1.414553 -2.622388 0.254199 9 6 0 0.275105 1.697656 0.585202 10 1 0 -2.328347 2.258928 -0.201985 11 1 0 -4.050811 0.595610 -0.865217 12 8 0 1.337592 1.348757 -0.312630 13 16 0 1.808418 -0.280229 -0.478972 14 8 0 3.186302 -0.473119 -0.045091 15 1 0 0.649839 1.672823 1.625642 16 1 0 0.055378 2.747419 0.305593 17 6 0 0.758351 -1.034077 0.841822 18 1 0 1.068047 -0.687469 1.845340 19 1 0 0.917302 -2.125042 0.860836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400544 0.000000 4 C 2.798087 2.436215 1.411868 0.000000 5 C 2.426055 2.809698 2.431728 1.397528 0.000000 6 C 1.399007 2.425541 2.796123 2.418785 1.398568 7 H 1.089567 2.156459 3.405288 3.887507 3.411634 8 H 2.159177 1.088105 2.163341 3.424331 3.897758 9 C 4.294225 3.785015 2.489777 1.504024 2.544751 10 H 3.412172 3.898975 3.421681 2.161452 1.089294 11 H 2.159037 3.410201 3.884842 3.404844 2.157918 12 O 4.844181 4.162388 2.890065 2.387035 3.469201 13 S 4.718875 3.699739 2.633334 2.997178 4.214285 14 O 6.062508 4.918205 3.844090 4.264082 5.564109 15 H 4.878554 4.208356 2.861250 2.186276 3.302533 16 H 4.866095 4.616881 3.442846 2.197533 2.706072 17 C 3.786266 2.520187 1.480094 2.473925 3.762385 18 H 4.497757 3.285726 2.167914 2.844227 4.185485 19 H 4.070463 2.684213 2.179931 3.432826 4.602615 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411476 2.484498 0.000000 9 C 3.813026 5.382184 4.650515 0.000000 10 H 2.159943 4.309154 4.987020 2.777166 0.000000 11 H 1.088847 2.484575 4.307953 4.693801 2.484630 12 O 4.565709 5.879682 4.864730 1.434124 3.778858 13 S 4.930563 5.623960 4.051024 2.719476 4.861777 14 O 6.335917 6.941354 5.086925 3.685730 6.156302 15 H 4.518738 5.956028 4.958972 1.106145 3.543068 16 H 4.088980 5.935376 5.567600 1.108361 2.485640 17 C 4.269581 4.668074 2.754913 2.785992 4.632616 18 H 4.856255 5.408230 3.526888 2.811677 4.940475 19 H 4.851477 4.764016 2.460266 3.886054 5.557250 11 12 13 14 15 11 H 0.000000 12 O 5.468772 0.000000 13 S 5.936906 1.703803 0.000000 14 O 7.361426 2.609317 1.457403 0.000000 15 H 5.427787 2.082047 3.096146 3.718878 0.000000 16 H 4.781408 1.995626 3.585435 4.505277 1.802961 17 C 5.357043 2.710384 1.848087 2.645039 2.820188 18 H 5.932631 2.979212 2.473140 2.847223 2.407103 19 H 5.921432 3.690657 2.447961 2.949223 3.883329 16 17 18 19 16 H 0.000000 17 C 3.883481 0.000000 18 H 3.898048 1.105937 0.000000 19 H 4.979165 1.102647 1.748882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396292 0.7306066 0.6014810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9870754968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742861691263E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 -0.001237464 0.000180802 0.001308726 2 6 -0.000749429 -0.000098553 -0.000317489 3 6 -0.000144256 -0.000434496 -0.001289510 4 6 0.000200379 -0.000338924 -0.001268492 5 6 -0.000047140 -0.000085688 -0.000293433 6 6 -0.000883733 0.000277226 0.001323507 7 1 -0.000134381 0.000052334 0.000226924 8 1 -0.000078554 -0.000011111 -0.000043495 9 6 0.000084833 -0.000256455 -0.000814169 10 1 0.000024344 -0.000005894 -0.000040041 11 1 -0.000078510 0.000041792 0.000231379 12 8 0.001310768 -0.000003902 0.000495618 13 16 0.001650337 -0.000363900 0.000203685 14 8 0.000493952 0.002152546 0.001872308 15 1 -0.000074556 -0.000003422 -0.000056230 16 1 0.000010335 -0.000031306 -0.000093228 17 6 -0.000239193 -0.000856972 -0.001202205 18 1 -0.000068000 -0.000147367 -0.000077593 19 1 -0.000039731 -0.000066709 -0.000166262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152546 RMS 0.000684879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.72238 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845245 -1.110550 -0.338741 2 6 0 -1.613283 -1.557781 0.144926 3 6 0 -0.619227 -0.627503 0.473603 4 6 0 -0.875019 0.755063 0.345505 5 6 0 -2.122432 1.193516 -0.106923 6 6 0 -3.100407 0.259284 -0.463000 7 1 0 -3.609485 -1.833140 -0.623263 8 1 0 -1.422290 -2.623809 0.250282 9 6 0 0.275412 1.695423 0.578590 10 1 0 -2.326201 2.259067 -0.205439 11 1 0 -4.061766 0.600059 -0.844102 12 8 0 1.344932 1.348512 -0.310405 13 16 0 1.814122 -0.280886 -0.478423 14 8 0 3.190164 -0.460819 -0.032777 15 1 0 0.643193 1.672209 1.621751 16 1 0 0.055891 2.744757 0.296683 17 6 0 0.756365 -1.041021 0.831228 18 1 0 1.061957 -0.701815 1.838758 19 1 0 0.913461 -2.132447 0.843566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418345 1.400568 0.000000 4 C 2.798302 2.436085 1.411852 0.000000 5 C 2.425885 2.809323 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796403 2.419055 1.398576 7 H 1.089565 2.156562 3.405630 3.887751 3.411536 8 H 2.159098 1.088115 2.163336 3.424230 3.897405 9 C 4.295752 3.786630 2.491463 1.504027 2.543913 10 H 3.411964 3.898633 3.421570 2.161364 1.089324 11 H 2.159049 3.410208 3.885142 3.405076 2.157925 12 O 4.858536 4.171918 2.894343 2.389683 3.476786 13 S 4.734718 3.710273 2.635846 2.997253 4.219991 14 O 6.077987 4.930315 3.846513 4.259951 5.564710 15 H 4.874062 4.207794 2.863673 2.185162 3.296384 16 H 4.866594 4.617467 3.443722 2.197239 2.704503 17 C 3.787513 2.520571 1.480252 2.474522 3.763078 18 H 4.491636 3.280038 2.166922 2.846784 4.185486 19 H 4.070625 2.683798 2.179647 3.432847 4.602402 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484363 0.000000 9 C 3.813602 5.384016 4.652499 0.000000 10 H 2.159830 4.309008 4.986704 2.775029 0.000000 11 H 1.088842 2.484710 4.307880 4.694144 2.484429 12 O 4.579382 5.896358 4.873523 1.433364 3.783827 13 S 4.944149 5.643224 4.061362 2.718585 4.864993 14 O 6.346252 6.961836 5.102291 3.676810 6.152875 15 H 4.511883 5.950868 4.960133 1.106340 3.535580 16 H 4.088631 5.936195 5.568543 1.108495 2.482414 17 C 4.270890 4.669436 2.754859 2.789851 4.633300 18 H 4.852533 5.400353 3.519773 2.820183 4.942184 19 H 4.851662 4.764264 2.459503 3.889718 5.557087 11 12 13 14 15 11 H 0.000000 12 O 5.484286 0.000000 13 S 5.952801 1.703909 0.000000 14 O 7.373886 2.599161 1.457556 0.000000 15 H 5.419094 2.080973 3.097803 3.711379 0.000000 16 H 4.780818 1.994914 3.584227 4.495323 1.803077 17 C 5.358568 2.712860 1.847117 2.646983 2.828313 18 H 5.928335 2.983759 2.472299 2.844290 2.420423 19 H 5.921798 3.692546 2.446860 2.957312 3.892817 16 17 18 19 16 H 0.000000 17 C 3.886968 0.000000 18 H 3.907560 1.106149 0.000000 19 H 4.982130 1.102742 1.749047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498037 0.7283280 0.5993442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9102519454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 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) = -0.746515028470E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114390 0.000176954 0.001194896 2 6 -0.000706585 -0.000061008 -0.000249544 3 6 -0.000150567 -0.000375121 -0.001166829 4 6 0.000098296 -0.000294319 -0.001071566 5 6 -0.000116981 -0.000068897 -0.000200298 6 6 -0.000812068 0.000263903 0.001177876 7 1 -0.000115515 0.000050369 0.000205959 8 1 -0.000073943 -0.000007377 -0.000034568 9 6 0.000023112 -0.000252530 -0.000710340 10 1 0.000014324 -0.000004712 -0.000027489 11 1 -0.000068573 0.000038177 0.000201435 12 8 0.000918667 -0.000055855 0.000227697 13 16 0.001919060 -0.000086727 0.000187060 14 8 0.000524981 0.001644540 0.001844022 15 1 -0.000059895 -0.000010099 -0.000050639 16 1 0.000005621 -0.000027494 -0.000076931 17 6 -0.000192464 -0.000738631 -0.001198916 18 1 -0.000059554 -0.000138796 -0.000083404 19 1 -0.000033525 -0.000052376 -0.000168421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919060 RMS 0.000621148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008694693 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.99130 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855698 -1.108755 -0.327819 2 6 0 -1.619562 -1.558552 0.142850 3 6 0 -0.620398 -0.630642 0.462907 4 6 0 -0.874148 0.752364 0.336037 5 6 0 -2.123574 1.193337 -0.108337 6 6 0 -3.108150 0.261511 -0.452243 7 1 0 -3.625234 -1.829704 -0.602017 8 1 0 -1.430199 -2.625025 0.246732 9 6 0 0.275357 1.693053 0.572121 10 1 0 -2.324872 2.259289 -0.207849 11 1 0 -4.072528 0.604499 -0.823573 12 8 0 1.350586 1.347959 -0.309688 13 16 0 1.821127 -0.280792 -0.477908 14 8 0 3.194387 -0.450388 -0.019259 15 1 0 0.637351 1.670897 1.617495 16 1 0 0.056079 2.742103 0.288538 17 6 0 0.754548 -1.047699 0.819598 18 1 0 1.056202 -0.716715 1.831280 19 1 0 0.909847 -2.139554 0.824364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418761 1.400636 0.000000 4 C 2.798393 2.435835 1.411804 0.000000 5 C 2.425655 2.808917 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796846 2.419315 1.398556 7 H 1.089559 2.156635 3.406003 3.887865 3.411375 8 H 2.158988 1.088124 2.163347 3.424021 3.897015 9 C 4.296920 3.787865 2.492762 1.503993 2.543149 10 H 3.411728 3.898251 3.421527 2.161304 1.089347 11 H 2.159095 3.410251 3.885590 3.405319 2.157942 12 O 4.871201 4.180236 2.897679 2.391890 3.483423 13 S 4.751919 3.722412 2.639805 2.999071 4.227328 14 O 6.093618 4.942510 3.849358 4.257444 5.566909 15 H 4.869507 4.206848 2.865674 2.184140 3.290785 16 H 4.866976 4.617860 3.444334 2.196962 2.703161 17 C 3.788689 2.520983 1.480419 2.475219 3.763893 18 H 4.485350 3.274018 2.165835 2.849596 4.185856 19 H 4.070552 2.683269 2.179246 3.432825 4.602144 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484168 0.000000 9 C 3.814020 5.385446 4.654095 0.000000 10 H 2.159715 4.308848 4.986342 2.773114 0.000000 11 H 1.088831 2.484855 4.307817 4.694360 2.484300 12 O 4.591407 5.911158 4.881287 1.432758 3.788124 13 S 4.959085 5.663690 4.073285 2.718093 4.869727 14 O 6.357377 6.982074 5.117283 3.669443 6.151433 15 H 4.505436 5.945593 4.960715 1.106498 3.528859 16 H 4.088330 5.936883 5.569276 1.108606 2.479604 17 C 4.272241 4.670655 2.754859 2.793312 4.634074 18 H 4.849045 5.392173 3.512069 2.828814 4.944321 19 H 4.851715 4.764193 2.458690 3.892953 5.556859 11 12 13 14 15 11 H 0.000000 12 O 5.497907 0.000000 13 S 5.969790 1.703683 0.000000 14 O 7.387000 2.591911 1.457726 0.000000 15 H 5.411005 2.080150 3.098568 3.703680 0.000000 16 H 4.780329 1.994307 3.583396 4.487284 1.803188 17 C 5.360078 2.714724 1.846418 2.648259 2.835690 18 H 5.924334 2.988860 2.471334 2.840292 2.433481 19 H 5.921958 3.693653 2.445678 2.963799 3.901646 16 17 18 19 16 H 0.000000 17 C 3.890050 0.000000 18 H 3.917107 1.106367 0.000000 19 H 4.984637 1.102854 1.749219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600023 0.7258598 0.5971020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8253025855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 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) = -0.749813009214E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989680 0.000166556 0.001081848 2 6 -0.000646509 -0.000034938 -0.000208867 3 6 -0.000147395 -0.000321457 -0.001057837 4 6 0.000033441 -0.000252136 -0.000907953 5 6 -0.000158693 -0.000054052 -0.000111025 6 6 -0.000738764 0.000244813 0.001065907 7 1 -0.000098818 0.000046895 0.000184845 8 1 -0.000067210 -0.000004724 -0.000029493 9 6 -0.000008102 -0.000238534 -0.000632838 10 1 0.000006705 -0.000003363 -0.000015376 11 1 -0.000060383 0.000034341 0.000178303 12 8 0.000634223 -0.000085687 0.000001900 13 16 0.002026834 0.000092566 0.000160422 14 8 0.000493874 0.001266808 0.001835402 15 1 -0.000046003 -0.000013960 -0.000045937 16 1 0.000002716 -0.000023616 -0.000064507 17 6 -0.000155455 -0.000647528 -0.001179269 18 1 -0.000051757 -0.000131737 -0.000087600 19 1 -0.000029023 -0.000040248 -0.000167925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026834 RMS 0.000573888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26031 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865826 -1.106913 -0.317068 2 6 0 -1.625759 -1.559164 0.140883 3 6 0 -0.621612 -0.633551 0.452307 4 6 0 -0.873722 0.749845 0.327274 5 6 0 -2.125189 1.193253 -0.108998 6 6 0 -3.115818 0.263770 -0.441524 7 1 0 -3.640295 -1.826279 -0.581321 8 1 0 -1.437936 -2.626062 0.243281 9 6 0 0.275128 1.690643 0.565750 10 1 0 -2.324281 2.259588 -0.209036 11 1 0 -4.082975 0.608858 -0.803523 12 8 0 1.354794 1.347174 -0.310488 13 16 0 1.828989 -0.280140 -0.477468 14 8 0 3.198596 -0.441526 -0.004549 15 1 0 0.632525 1.669077 1.612850 16 1 0 0.056081 2.739532 0.281044 17 6 0 0.752891 -1.054130 0.807191 18 1 0 1.050876 -0.732052 1.823069 19 1 0 0.906432 -2.146365 0.803652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798429 2.435534 1.411729 0.000000 5 C 2.425407 2.808500 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797352 2.419568 1.398519 7 H 1.089550 2.156684 3.406382 3.887916 3.411189 8 H 2.158859 1.088133 2.163371 3.423761 3.896611 9 C 4.297823 3.788816 2.493770 1.503938 2.542480 10 H 3.411491 3.897851 3.421507 2.161267 1.089365 11 H 2.159157 3.410298 3.886094 3.405567 2.157964 12 O 4.882235 4.187390 2.900226 2.393706 3.489208 13 S 4.769756 3.735445 2.644774 3.002187 4.235821 14 O 6.108815 4.954258 3.852218 4.255966 5.570107 15 H 4.865096 4.205719 2.867371 2.183226 3.285751 16 H 4.867281 4.618119 3.444748 2.196708 2.702046 17 C 3.789704 2.521310 1.480570 2.475988 3.764768 18 H 4.478981 3.267758 2.164696 2.852631 4.186535 19 H 4.070185 2.682548 2.178754 3.432771 4.601816 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483950 0.000000 9 C 3.814325 5.386562 4.655375 0.000000 10 H 2.159599 4.308689 4.985957 2.771447 0.000000 11 H 1.088817 2.485001 4.307753 4.694489 2.484216 12 O 4.601881 5.924110 4.888006 1.432286 3.791884 13 S 4.974761 5.684576 4.086028 2.717862 4.875647 14 O 6.368690 7.001474 5.131378 3.663066 6.151423 15 H 4.499490 5.940446 4.960922 1.106624 3.522879 16 H 4.088085 5.937466 5.569839 1.108696 2.477226 17 C 4.273530 4.671645 2.754757 2.796486 4.634915 18 H 4.845759 5.383820 3.503883 2.837620 4.946822 19 H 4.851568 4.763753 2.457680 3.895866 5.556570 11 12 13 14 15 11 H 0.000000 12 O 5.509767 0.000000 13 S 5.987316 1.703201 0.000000 14 O 7.400199 2.587016 1.457916 0.000000 15 H 5.403598 2.079548 3.098451 3.695313 0.000000 16 H 4.779942 1.993797 3.582871 4.480635 1.803294 17 C 5.361486 2.716202 1.845913 2.648712 2.842434 18 H 5.920596 2.994597 2.470254 2.835012 2.446350 19 H 5.921862 3.694205 2.444417 2.968784 3.909913 16 17 18 19 16 H 0.000000 17 C 3.892846 0.000000 18 H 3.926748 1.106589 0.000000 19 H 4.986803 1.102980 1.749388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700182 0.7233342 0.5948457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7378846252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 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) = -0.752833575385E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871178 0.000154713 0.000972358 2 6 -0.000580527 -0.000017424 -0.000189544 3 6 -0.000138387 -0.000275393 -0.000960774 4 6 -0.000005339 -0.000215152 -0.000771997 5 6 -0.000179258 -0.000040698 -0.000029667 6 6 -0.000667786 0.000225691 0.000979540 7 1 -0.000084591 0.000042702 0.000164315 8 1 -0.000059828 -0.000002920 -0.000027514 9 6 -0.000018777 -0.000220593 -0.000575579 10 1 0.000001353 -0.000002032 -0.000004318 11 1 -0.000053246 0.000030779 0.000160690 12 8 0.000428869 -0.000106994 -0.000183402 13 16 0.002031457 0.000194288 0.000135849 14 8 0.000426740 0.001001106 0.001826131 15 1 -0.000033470 -0.000015817 -0.000042436 16 1 0.000001202 -0.000020223 -0.000055276 17 6 -0.000126538 -0.000576605 -0.001143890 18 1 -0.000044954 -0.000125170 -0.000089857 19 1 -0.000025744 -0.000030258 -0.000164627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031457 RMS 0.000535617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009661124 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.52940 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875481 -1.105054 -0.306659 2 6 0 -1.631723 -1.559648 0.138876 3 6 0 -0.622821 -0.636236 0.441883 4 6 0 -0.873592 0.747519 0.319218 5 6 0 -2.127135 1.193266 -0.108860 6 6 0 -3.123294 0.266041 -0.430797 7 1 0 -3.654492 -1.822894 -0.561501 8 1 0 -1.445296 -2.626952 0.239659 9 6 0 0.274872 1.688247 0.559420 10 1 0 -2.324301 2.259970 -0.208920 11 1 0 -4.093045 0.613125 -0.783793 12 8 0 1.357794 1.346173 -0.312750 13 16 0 1.837360 -0.279130 -0.477101 14 8 0 3.202533 -0.433828 0.011257 15 1 0 0.628820 1.666920 1.607800 16 1 0 0.056012 2.737069 0.274045 17 6 0 0.751374 -1.060351 0.794256 18 1 0 1.045991 -0.747700 1.814301 19 1 0 0.903178 -2.152902 0.781864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419625 1.400852 0.000000 4 C 2.798448 2.435222 1.411634 0.000000 5 C 2.425164 2.808084 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797863 2.419815 1.398472 7 H 1.089539 2.156715 3.406753 3.887942 3.411000 8 H 2.158719 1.088141 2.163403 3.423482 3.896207 9 C 4.298529 3.789563 2.494572 1.503874 2.541898 10 H 3.411267 3.897449 3.421489 2.161248 1.089378 11 H 2.159226 3.410332 3.886597 3.405815 2.157985 12 O 4.891745 4.193444 2.902111 2.395173 3.494235 13 S 4.787700 3.748826 2.650386 3.006226 4.245088 14 O 6.123224 4.965259 3.854834 4.255022 5.573798 15 H 4.860980 4.204585 2.868884 2.182426 3.281243 16 H 4.867523 4.618278 3.445021 2.196477 2.701124 17 C 3.790526 2.521502 1.480693 2.476806 3.765663 18 H 4.472596 3.261358 2.163536 2.855827 4.187436 19 H 4.069537 2.681624 2.178196 3.432695 4.601415 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410952 2.483730 0.000000 9 C 3.814543 5.387437 4.656412 0.000000 10 H 2.159485 4.308538 4.985567 2.770003 0.000000 11 H 1.088802 2.485142 4.307682 4.694551 2.484156 12 O 4.610940 5.935307 4.893689 1.431927 3.795211 13 S 4.990736 5.705328 4.099006 2.717778 4.882455 14 O 6.379758 7.019712 5.144345 3.657168 6.152310 15 H 4.494074 5.935607 4.960958 1.106722 3.517542 16 H 4.087880 5.937949 5.570263 1.108768 2.475230 17 C 4.274707 4.672387 2.754483 2.799463 4.635803 18 H 4.842630 5.375408 3.495368 2.846609 4.949582 19 H 4.851217 4.762970 2.456428 3.898548 5.556232 11 12 13 14 15 11 H 0.000000 12 O 5.520044 0.000000 13 S 6.004988 1.702529 0.000000 14 O 7.413074 2.583882 1.458123 0.000000 15 H 5.396871 2.079133 3.097498 3.685931 0.000000 16 H 4.779626 1.993378 3.582580 4.474845 1.803394 17 C 5.362756 2.717456 1.845542 2.648359 2.848663 18 H 5.917062 3.000978 2.469078 2.828455 2.459078 19 H 5.921522 3.694371 2.443095 2.972556 3.917714 16 17 18 19 16 H 0.000000 17 C 3.895452 0.000000 18 H 3.936503 1.106815 0.000000 19 H 4.988726 1.103116 1.749547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797426 0.7208419 0.5926396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6522379298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 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) = -0.755627377634E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000762918 0.000144078 0.000868606 2 6 -0.000515785 -0.000005652 -0.000185057 3 6 -0.000126329 -0.000236852 -0.000874390 4 6 -0.000027257 -0.000183949 -0.000658199 5 6 -0.000185448 -0.000028533 0.000042228 6 6 -0.000601357 0.000209145 0.000911055 7 1 -0.000072644 0.000038412 0.000144959 8 1 -0.000052699 -0.000001673 -0.000027682 9 6 -0.000017251 -0.000202288 -0.000532548 10 1 -0.000002155 -0.000000833 0.000005483 11 1 -0.000046780 0.000027689 0.000147117 12 8 0.000278434 -0.000126564 -0.000333051 13 16 0.001976181 0.000239351 0.000119780 14 8 0.000344429 0.000822847 0.001805681 15 1 -0.000022524 -0.000016367 -0.000040049 16 1 0.000000650 -0.000017465 -0.000048478 17 6 -0.000103965 -0.000520385 -0.001096098 18 1 -0.000039272 -0.000118736 -0.000090315 19 1 -0.000023311 -0.000022222 -0.000159043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976181 RMS 0.000502467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79854 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884593 -1.103182 -0.296706 2 6 0 -1.637372 -1.560025 0.136705 3 6 0 -0.623991 -0.638718 0.431676 4 6 0 -0.873645 0.745377 0.311849 5 6 0 -2.129294 1.193379 -0.107910 6 6 0 -3.130511 0.268329 -0.420024 7 1 0 -3.667761 -1.819545 -0.542757 8 1 0 -1.452181 -2.627725 0.235646 9 6 0 0.274692 1.685890 0.553082 10 1 0 -2.324796 2.260446 -0.207478 11 1 0 -4.102711 0.617329 -0.764242 12 8 0 1.359780 1.344938 -0.316388 13 16 0 1.845995 -0.277934 -0.476783 14 8 0 3.206052 -0.426893 0.028012 15 1 0 0.626267 1.664559 1.602340 16 1 0 0.055959 2.734712 0.267391 17 6 0 0.749974 -1.066403 0.781009 18 1 0 1.041506 -0.763552 1.805138 19 1 0 0.900042 -2.159194 0.759380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420039 1.400984 0.000000 4 C 2.798468 2.434919 1.411525 0.000000 5 C 2.424936 2.807679 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798350 2.420053 1.398416 7 H 1.089527 2.156733 3.407111 3.887963 3.410819 8 H 2.158572 1.088149 2.163441 3.423204 3.895812 9 C 4.299087 3.790162 2.495230 1.503808 2.541383 10 H 3.411060 3.897052 3.421462 2.161244 1.089388 11 H 2.159296 3.410348 3.887076 3.406058 2.158003 12 O 4.899835 4.198455 2.903418 2.396319 3.498582 13 S 4.805406 3.762177 2.656369 3.010905 4.254851 14 O 6.136674 4.975395 3.857077 4.254258 5.577605 15 H 4.857253 4.203581 2.870311 2.181742 3.277206 16 H 4.867698 4.618356 3.445192 2.196268 2.700350 17 C 3.791161 2.521549 1.480787 2.477659 3.766560 18 H 4.466245 3.254907 2.162374 2.859122 4.188472 19 H 4.068653 2.680521 2.177594 3.432605 4.600958 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483517 0.000000 9 C 3.814686 5.388124 4.657267 0.000000 10 H 2.159371 4.308398 4.985181 2.768737 0.000000 11 H 1.088788 2.485275 4.307604 4.694552 2.484109 12 O 4.618716 5.944860 4.898359 1.431658 3.798173 13 S 5.006719 5.725594 4.111818 2.717760 4.889928 14 O 6.390313 7.036658 5.156153 3.651359 6.153660 15 H 4.489186 5.931197 4.960998 1.106798 3.512733 16 H 4.087686 5.938323 5.570568 1.108824 2.473545 17 C 4.275763 4.672896 2.754022 2.802314 4.636727 18 H 4.839612 5.367022 3.486678 2.855768 4.952492 19 H 4.850692 4.761905 2.454949 3.901063 5.555863 11 12 13 14 15 11 H 0.000000 12 O 5.528905 0.000000 13 S 6.022560 1.701718 0.000000 14 O 7.425367 2.581999 1.458342 0.000000 15 H 5.390791 2.078875 3.095767 3.675320 0.000000 16 H 4.779342 1.993043 3.582465 4.469467 1.803487 17 C 5.363889 2.718586 1.845261 2.647319 2.854478 18 H 5.913671 3.007973 2.467831 2.820776 2.471695 19 H 5.920982 3.694262 2.441734 2.975474 3.925127 16 17 18 19 16 H 0.000000 17 C 3.897940 0.000000 18 H 3.946368 1.107045 0.000000 19 H 4.990475 1.103259 1.749696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891306 0.7184370 0.5905238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5711040134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 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) = -0.758228541101E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-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 -0.000666374 0.000135505 0.000771982 2 6 -0.000456071 0.000002468 -0.000189696 3 6 -0.000113139 -0.000204830 -0.000797415 4 6 -0.000038794 -0.000158110 -0.000562022 5 6 -0.000182563 -0.000017440 0.000104413 6 6 -0.000540453 0.000195717 0.000854540 7 1 -0.000062648 0.000034384 0.000127107 8 1 -0.000046262 -0.000000747 -0.000029141 9 6 -0.000009240 -0.000185417 -0.000499021 10 1 -0.000004269 0.000000161 0.000014004 11 1 -0.000040850 0.000025077 0.000136332 12 8 0.000165735 -0.000146850 -0.000452420 13 16 0.001889442 0.000246268 0.000113473 14 8 0.000260240 0.000708280 0.001771077 15 1 -0.000013167 -0.000016132 -0.000038522 16 1 0.000000719 -0.000015308 -0.000043427 17 6 -0.000086207 -0.000474809 -0.001040043 18 1 -0.000034654 -0.000112365 -0.000089335 19 1 -0.000021447 -0.000015853 -0.000151887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889442 RMS 0.000472709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793837 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06771 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893141 -1.101291 -0.287279 2 6 0 -1.642672 -1.560312 0.134281 3 6 0 -0.625104 -0.641024 0.421706 4 6 0 -0.873805 0.743400 0.305134 5 6 0 -2.131580 1.193597 -0.106159 6 6 0 -3.137434 0.270648 -0.409181 7 1 0 -3.680103 -1.816219 -0.525206 8 1 0 -1.458563 -2.628403 0.231082 9 6 0 0.274650 1.683579 0.546701 10 1 0 -2.325649 2.261026 -0.204726 11 1 0 -4.111964 0.621505 -0.744770 12 8 0 1.360904 1.343437 -0.321306 13 16 0 1.854733 -0.276687 -0.476477 14 8 0 3.209080 -0.420383 0.045555 15 1 0 0.624849 1.662090 1.596474 16 1 0 0.055985 2.732446 0.260959 17 6 0 0.748673 -1.072320 0.767622 18 1 0 1.037364 -0.779519 1.795719 19 1 0 0.896988 -2.165268 0.736509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420433 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431861 1.397797 0.000000 6 C 1.398840 2.425299 2.798807 2.420281 1.398356 7 H 1.089514 2.156742 3.407455 3.887985 3.410647 8 H 2.158421 1.088156 2.163485 3.422934 3.895428 9 C 4.299526 3.790652 2.495789 1.503742 2.540916 10 H 3.410870 3.896666 3.421427 2.161249 1.089396 11 H 2.159364 3.410346 3.887524 3.406293 2.158016 12 O 4.906602 4.202474 2.904200 2.397163 3.502311 13 S 4.822662 3.775256 2.662529 3.016026 4.264922 14 O 6.149107 4.984658 3.858904 4.253436 5.581272 15 H 4.853973 4.202801 2.871723 2.181172 3.273583 16 H 4.867797 4.618361 3.445290 2.196079 2.699680 17 C 3.791630 2.521465 1.480856 2.478541 3.767456 18 H 4.459965 3.248478 2.161224 2.862462 4.189574 19 H 4.067587 2.679277 2.176967 3.432513 4.600466 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483315 0.000000 9 C 3.814761 5.388659 4.657986 0.000000 10 H 2.159260 4.308268 4.984805 2.767606 0.000000 11 H 1.088774 2.485399 4.307519 4.694495 2.484069 12 O 4.625326 5.952877 4.902044 1.431461 3.800820 13 S 5.022533 5.745167 4.124213 2.717756 4.897900 14 O 6.400199 7.052303 5.166881 3.645365 6.155146 15 H 4.484812 5.927290 4.961172 1.106853 3.508344 16 H 4.087476 5.938582 5.570767 1.108866 2.472100 17 C 4.276710 4.673205 2.753390 2.805082 4.637683 18 H 4.836669 5.358725 3.477947 2.865070 4.955456 19 H 4.850037 4.760622 2.453278 3.903454 5.555483 11 12 13 14 15 11 H 0.000000 12 O 5.536496 0.000000 13 S 6.039884 1.700808 0.000000 14 O 7.436924 2.580970 1.458569 0.000000 15 H 5.385317 2.078749 3.093315 3.663372 0.000000 16 H 4.779055 1.992785 3.582483 4.464162 1.803571 17 C 5.364901 2.719645 1.845043 2.645753 2.859952 18 H 5.910375 3.015528 2.466537 2.812189 2.484214 19 H 5.920295 3.693941 2.440358 2.977887 3.932209 16 17 18 19 16 H 0.000000 17 C 3.900355 0.000000 18 H 3.956323 1.107275 0.000000 19 H 4.992097 1.103404 1.749838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981708 0.7161480 0.5885208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960541610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 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) = -0.760661831873E-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000581560 0.000129017 0.000683207 2 6 -0.000402800 0.000008259 -0.000198983 3 6 -0.000100065 -0.000178213 -0.000728674 4 6 -0.000044053 -0.000136787 -0.000480074 5 6 -0.000174158 -0.000007471 0.000157219 6 6 -0.000485325 0.000184838 0.000805933 7 1 -0.000054298 0.000030762 0.000110900 8 1 -0.000040674 0.000000033 -0.000031206 9 6 0.000001715 -0.000170630 -0.000471727 10 1 -0.000005377 0.000000929 0.000021298 11 1 -0.000035405 0.000022862 0.000127424 12 8 0.000079649 -0.000167963 -0.000546096 13 16 0.001788320 0.000229713 0.000115176 14 8 0.000181071 0.000637717 0.001723628 15 1 -0.000005288 -0.000015472 -0.000037615 16 1 0.000001154 -0.000013654 -0.000039607 17 6 -0.000072009 -0.000436983 -0.000979657 18 1 -0.000030931 -0.000106115 -0.000087311 19 1 -0.000019964 -0.000010841 -0.000143836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788320 RMS 0.000445608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011443187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33690 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901131 -1.099371 -0.278418 2 6 0 -1.647620 -1.560518 0.131550 3 6 0 -0.626147 -0.643181 0.411986 4 6 0 -0.874018 0.741569 0.299041 5 6 0 -2.133924 1.193919 -0.103638 6 6 0 -3.144046 0.273012 -0.398262 7 1 0 -3.691553 -1.812899 -0.508903 8 1 0 -1.464453 -2.629000 0.225873 9 6 0 0.274783 1.681311 0.540257 10 1 0 -2.326758 2.261716 -0.200704 11 1 0 -4.120804 0.625684 -0.725320 12 8 0 1.361284 1.341640 -0.327397 13 16 0 1.863466 -0.275489 -0.476151 14 8 0 3.211590 -0.414033 0.063727 15 1 0 0.624523 1.659579 1.590217 16 1 0 0.056133 2.730252 0.254655 17 6 0 0.747455 -1.078130 0.754226 18 1 0 1.033506 -0.795529 1.786157 19 1 0 0.893991 -2.171148 0.713486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798519 2.434362 1.411286 0.000000 5 C 2.424528 2.806908 2.431913 1.397904 0.000000 6 C 1.398859 2.425247 2.799237 2.420497 1.398291 7 H 1.089501 2.156742 3.407784 3.888005 3.410484 8 H 2.158267 1.088164 2.163533 3.422674 3.895058 9 C 4.299867 3.791060 2.496276 1.503677 2.540477 10 H 3.410696 3.896292 3.421388 2.161260 1.089402 11 H 2.159430 3.410329 3.887944 3.406518 2.158025 12 O 4.912140 4.205551 2.904494 2.397725 3.505477 13 S 4.839345 3.787918 2.668737 3.021447 4.275167 14 O 6.160528 4.993090 3.860313 4.252408 5.584626 15 H 4.851169 4.202305 2.873170 2.180712 3.270323 16 H 4.867812 4.618294 3.445331 2.195908 2.699082 17 C 3.791963 2.521271 1.480908 2.479449 3.768353 18 H 4.453781 3.242125 2.160094 2.865804 4.190686 19 H 4.066390 2.677929 2.176328 3.432424 4.599961 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483121 0.000000 9 C 3.814776 5.389069 4.658601 0.000000 10 H 2.159150 4.308148 4.984440 2.766570 0.000000 11 H 1.088761 2.485514 4.307428 4.694382 2.484034 12 O 4.630873 5.959465 4.904781 1.431322 3.803189 13 S 5.038064 5.763934 4.136049 2.717731 4.906246 14 O 6.409334 7.066690 5.176654 3.639008 6.156529 15 H 4.480929 5.923927 4.961569 1.106891 3.504287 16 H 4.087233 5.938720 5.570870 1.108897 2.470839 17 C 4.277568 4.673347 2.752616 2.807796 4.638668 18 H 4.833778 5.350563 3.469280 2.874486 4.958401 19 H 4.849293 4.759179 2.451459 3.905748 5.555110 11 12 13 14 15 11 H 0.000000 12 O 5.542943 0.000000 13 S 6.056870 1.699829 0.000000 14 O 7.447657 2.580503 1.458801 0.000000 15 H 5.380407 2.078737 3.090201 3.650062 0.000000 16 H 4.778740 1.992598 3.582598 4.458687 1.803645 17 C 5.365816 2.720658 1.844868 2.643818 2.865143 18 H 5.907138 3.023581 2.465221 2.802919 2.496641 19 H 5.919510 3.693437 2.438984 2.980085 3.939002 16 17 18 19 16 H 0.000000 17 C 3.902726 0.000000 18 H 3.966345 1.107507 0.000000 19 H 4.993621 1.103549 1.749976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068658 0.7139876 0.5866422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278701741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 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) = -0.762946587373E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000507732 0.000124147 0.000602682 2 6 -0.000356219 0.000012520 -0.000209774 3 6 -0.000087726 -0.000155947 -0.000667150 4 6 -0.000045468 -0.000119211 -0.000409950 5 6 -0.000162587 0.000001266 0.000201146 6 6 -0.000435688 0.000175730 0.000762661 7 1 -0.000047312 0.000027588 0.000096372 8 1 -0.000035923 0.000000756 -0.000033405 9 6 0.000013571 -0.000157957 -0.000448568 10 1 -0.000005767 0.000001449 0.000027417 11 1 -0.000030439 0.000020943 0.000119777 12 8 0.000013161 -0.000189011 -0.000617749 13 16 0.001682612 0.000200610 0.000122258 14 8 0.000109595 0.000595998 0.001666219 15 1 0.000001243 -0.000014598 -0.000037136 16 1 0.000001787 -0.000012399 -0.000036645 17 6 -0.000060459 -0.000404923 -0.000918119 18 1 -0.000027920 -0.000100058 -0.000084604 19 1 -0.000018729 -0.000006901 -0.000135432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682612 RMS 0.000420807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122743 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60610 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908587 -1.097416 -0.270138 2 6 0 -1.652227 -1.560652 0.128487 3 6 0 -0.627116 -0.645211 0.402521 4 6 0 -0.874248 0.739862 0.293532 5 6 0 -2.136277 1.194344 -0.100387 6 6 0 -3.150340 0.275431 -0.387272 7 1 0 -3.702163 -1.809574 -0.493858 8 1 0 -1.469886 -2.629528 0.219981 9 6 0 0.275110 1.679080 0.533740 10 1 0 -2.328040 2.262516 -0.195477 11 1 0 -4.129231 0.629888 -0.705871 12 8 0 1.361020 1.339527 -0.334550 13 16 0 1.872123 -0.274402 -0.475778 14 8 0 3.213574 -0.407653 0.082380 15 1 0 0.625223 1.657072 1.583593 16 1 0 0.056428 2.728111 0.248414 17 6 0 0.746309 -1.083854 0.740916 18 1 0 1.029883 -0.811531 1.776536 19 1 0 0.891030 -2.176853 0.690484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798545 2.434103 1.411163 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799645 2.420700 1.398223 7 H 1.089488 2.156737 3.408101 3.888022 3.410329 8 H 2.158112 1.088171 2.163584 3.422424 3.894703 9 C 4.300125 3.791401 2.496710 1.503613 2.540054 10 H 3.410535 3.895932 3.421347 2.161276 1.089406 11 H 2.159494 3.410303 3.888344 3.406731 2.158028 12 O 4.916542 4.207743 2.904332 2.398021 3.508134 13 S 4.855392 3.800082 2.674903 3.027065 4.285488 14 O 6.170973 5.000756 3.861325 4.251078 5.587550 15 H 4.848850 4.202127 2.874682 2.180354 3.267383 16 H 4.867738 4.618157 3.445328 2.195752 2.698530 17 C 3.792186 2.520988 1.480951 2.480382 3.769254 18 H 4.447713 3.235887 2.158987 2.869117 4.191771 19 H 4.065104 2.676510 2.175688 3.432346 4.599460 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482933 0.000000 9 C 3.814735 5.389376 4.659137 0.000000 10 H 2.159044 4.308035 4.984087 2.765600 0.000000 11 H 1.088748 2.485621 4.307332 4.694215 2.484002 12 O 4.635456 5.964733 4.906621 1.431232 3.805314 13 S 5.053245 5.781847 4.147255 2.717659 4.914864 14 O 6.417677 7.079891 5.185601 3.632183 6.157637 15 H 4.477513 5.921125 4.962244 1.106913 3.500488 16 H 4.086943 5.938735 5.570884 1.108918 2.469718 17 C 4.278356 4.673354 2.751727 2.810472 4.639681 18 H 4.830923 5.342569 3.460754 2.883985 4.961274 19 H 4.848497 4.757624 2.449533 3.907959 5.554757 11 12 13 14 15 11 H 0.000000 12 O 5.548363 0.000000 13 S 6.073462 1.698804 0.000000 14 O 7.457521 2.580392 1.459036 0.000000 15 H 5.376020 2.078823 3.086480 3.635422 0.000000 16 H 4.778383 1.992480 3.582777 4.452882 1.803707 17 C 5.366655 2.721630 1.844726 2.641651 2.870094 18 H 5.903938 3.032059 2.463898 2.793168 2.508980 19 H 5.918667 3.692764 2.437628 2.982293 3.945539 16 17 18 19 16 H 0.000000 17 C 3.905070 0.000000 18 H 3.976410 1.107738 0.000000 19 H 4.995063 1.103691 1.750112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152216 0.7119597 0.5848924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668318095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 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) = -0.765098583296E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 -0.000443824 0.000120379 0.000530511 2 6 -0.000315911 0.000015718 -0.000219985 3 6 -0.000076436 -0.000137217 -0.000611980 4 6 -0.000044464 -0.000104698 -0.000349951 5 6 -0.000149309 0.000008641 0.000236729 6 6 -0.000391081 0.000167655 0.000723136 7 1 -0.000041448 0.000024848 0.000083503 8 1 -0.000031928 0.000001467 -0.000035427 9 6 0.000025154 -0.000147116 -0.000428257 10 1 -0.000005655 0.000001723 0.000032426 11 1 -0.000025938 0.000019234 0.000113001 12 8 -0.000038124 -0.000208837 -0.000670218 13 16 0.001577679 0.000166485 0.000132273 14 8 0.000046205 0.000572115 0.001601839 15 1 0.000006552 -0.000013630 -0.000036942 16 1 0.000002499 -0.000011444 -0.000034301 17 6 -0.000050863 -0.000377267 -0.000857781 18 1 -0.000025453 -0.000094269 -0.000081504 19 1 -0.000017656 -0.000003788 -0.000127071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601839 RMS 0.000398036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012815518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87531 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915539 -1.095422 -0.262432 2 6 0 -1.656515 -1.560720 0.125090 3 6 0 -0.628009 -0.647133 0.393310 4 6 0 -0.874468 0.738263 0.288566 5 6 0 -2.138599 1.194863 -0.096461 6 6 0 -3.156316 0.277905 -0.376226 7 1 0 -3.711996 -1.806238 -0.480043 8 1 0 -1.474903 -2.629994 0.213408 9 6 0 0.275635 1.676882 0.527147 10 1 0 -2.329425 2.263419 -0.189129 11 1 0 -4.137251 0.634125 -0.686420 12 8 0 1.360203 1.337090 -0.342644 13 16 0 1.880659 -0.273462 -0.475341 14 8 0 3.215038 -0.401116 0.101388 15 1 0 0.626869 1.654608 1.576630 16 1 0 0.056885 2.726009 0.242180 17 6 0 0.745226 -1.089507 0.727757 18 1 0 1.026453 -0.827487 1.766914 19 1 0 0.888096 -2.182397 0.667616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421519 1.401573 0.000000 4 C 2.798566 2.433854 1.411040 0.000000 5 C 2.424167 2.806194 2.432016 1.398127 0.000000 6 C 1.398910 2.425131 2.800038 2.420890 1.398151 7 H 1.089475 2.156725 3.408407 3.888034 3.410178 8 H 2.157955 1.088178 2.163639 3.422182 3.894360 9 C 4.300314 3.791691 2.497104 1.503550 2.539637 10 H 3.410384 3.895584 3.421309 2.161295 1.089410 11 H 2.159555 3.410269 3.888728 3.406933 2.158028 12 O 4.919910 4.209117 2.903748 2.398077 3.510334 13 S 4.870777 3.811713 2.680971 3.032799 4.295808 14 O 6.180486 5.007722 3.861963 4.249386 5.589966 15 H 4.847007 4.202278 2.876278 2.180093 3.264722 16 H 4.867574 4.617953 3.445287 2.195610 2.698006 17 C 3.792323 2.520637 1.480988 2.481338 3.770162 18 H 4.441772 3.229789 2.157907 2.872383 4.192806 19 H 4.063760 2.675045 2.175053 3.432283 4.598976 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410380 2.482747 0.000000 9 C 3.814643 5.389597 4.659614 0.000000 10 H 2.158939 4.307927 4.983747 2.764672 0.000000 11 H 1.088736 2.485720 4.307233 4.694001 2.483974 12 O 4.639174 5.968801 4.907624 1.431183 3.807230 13 S 5.068032 5.798898 4.157814 2.717523 4.923666 14 O 6.425211 7.091983 5.193842 3.624837 6.158345 15 H 4.474533 5.918877 4.963228 1.106921 3.496889 16 H 4.086600 5.938630 5.570814 1.108929 2.468703 17 C 4.279091 4.673255 2.750751 2.813124 4.640718 18 H 4.828095 5.334760 3.452419 2.893548 4.964043 19 H 4.847675 4.755992 2.447532 3.910099 5.554433 11 12 13 14 15 11 H 0.000000 12 O 5.552867 0.000000 13 S 6.089623 1.697752 0.000000 14 O 7.466493 2.580492 1.459273 0.000000 15 H 5.372114 2.078992 3.082211 3.619525 0.000000 16 H 4.777975 1.992424 3.582990 4.446646 1.803756 17 C 5.367437 2.722559 1.844609 2.639355 2.874849 18 H 5.900762 3.040891 2.462584 2.783106 2.521244 19 H 5.917797 3.691923 2.436301 2.984667 3.951854 16 17 18 19 16 H 0.000000 17 C 3.907398 0.000000 18 H 3.986504 1.107967 0.000000 19 H 4.996434 1.103829 1.750251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232449 0.7100628 0.5832714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129029350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 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) = -0.767130807637E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388703 0.000117275 0.000466587 2 6 -0.000281187 0.000018129 -0.000228333 3 6 -0.000066282 -0.000121410 -0.000562523 4 6 -0.000041895 -0.000092647 -0.000298812 5 6 -0.000135230 0.000014569 0.000264548 6 6 -0.000351007 0.000160036 0.000686366 7 1 -0.000036502 0.000022509 0.000072232 8 1 -0.000028586 0.000002182 -0.000037077 9 6 0.000035750 -0.000137725 -0.000409980 10 1 -0.000005200 0.000001768 0.000036381 11 1 -0.000021870 0.000017666 0.000106844 12 8 -0.000077039 -0.000226413 -0.000705808 13 16 0.001476109 0.000132195 0.000143241 14 8 -0.000009448 0.000558373 0.001533035 15 1 0.000010759 -0.000012619 -0.000036913 16 1 0.000003210 -0.000010712 -0.000032417 17 6 -0.000042790 -0.000353068 -0.000800115 18 1 -0.000023400 -0.000088813 -0.000078243 19 1 -0.000016688 -0.000001292 -0.000119013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533035 RMS 0.000377006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013516427 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14453 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922024 -1.093390 -0.255277 2 6 0 -1.660511 -1.560727 0.121376 3 6 0 -0.628827 -0.648963 0.384346 4 6 0 -0.874658 0.736754 0.284096 5 6 0 -2.140858 1.195466 -0.091922 6 6 0 -3.161978 0.280432 -0.365138 7 1 0 -3.721119 -1.802886 -0.467395 8 1 0 -1.479554 -2.630403 0.206193 9 6 0 0.276355 1.674714 0.520479 10 1 0 -2.330855 2.264414 -0.181762 11 1 0 -4.144870 0.638398 -0.666974 12 8 0 1.358916 1.334334 -0.351556 13 16 0 1.889043 -0.272684 -0.474830 14 8 0 3.215990 -0.394345 0.120640 15 1 0 0.629365 1.652216 1.569357 16 1 0 0.057506 2.723932 0.235912 17 6 0 0.744200 -1.095102 0.714785 18 1 0 1.023185 -0.843380 1.757329 19 1 0 0.885183 -2.187794 0.644949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421856 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805856 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800420 2.421068 1.398077 7 H 1.089463 2.156710 3.408705 3.888039 3.410032 8 H 2.157796 1.088185 2.163696 3.421946 3.894030 9 C 4.300445 3.791940 2.497470 1.503487 2.539219 10 H 3.410240 3.895248 3.421277 2.161314 1.089413 11 H 2.159614 3.410233 3.889103 3.407124 2.158025 12 O 4.922354 4.209749 2.902782 2.397917 3.512138 13 S 4.885502 3.822806 2.686901 3.038581 4.306064 14 O 6.189119 5.014051 3.862252 4.247293 5.591825 15 H 4.845617 4.202759 2.877972 2.179919 3.262300 16 H 4.867322 4.617684 3.445215 2.195479 2.697497 17 C 3.792390 2.520233 1.481025 2.482315 3.771079 18 H 4.435962 3.223841 2.156856 2.875595 4.193780 19 H 4.062383 2.673555 2.174430 3.432235 4.598516 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410269 2.482563 0.000000 9 C 3.814508 5.389748 4.660045 0.000000 10 H 2.158837 4.307824 4.983418 2.763771 0.000000 11 H 1.088724 2.485812 4.307132 4.693743 2.483950 12 O 4.642131 5.971794 4.907865 1.431168 3.808974 13 S 5.082400 5.815109 4.167742 2.717308 4.932575 14 O 6.431935 7.103045 5.201481 3.616950 6.158566 15 H 4.471951 5.917161 4.964532 1.106918 3.493437 16 H 4.086201 5.938412 5.570668 1.108933 2.467768 17 C 4.279785 4.673070 2.749708 2.815762 4.641778 18 H 4.825289 5.327144 3.444296 2.903162 4.966693 19 H 4.846848 4.754312 2.445484 3.912177 5.554143 11 12 13 14 15 11 H 0.000000 12 O 5.556570 0.000000 13 S 6.105333 1.696685 0.000000 14 O 7.474567 2.580703 1.459511 0.000000 15 H 5.368642 2.079231 3.077455 3.602474 0.000000 16 H 4.777512 1.992428 3.583210 4.439928 1.803794 17 C 5.368173 2.723439 1.844511 2.637008 2.879451 18 H 5.897601 3.050009 2.461288 2.772864 2.533462 19 H 5.916919 3.690912 2.435012 2.987309 3.957986 16 17 18 19 16 H 0.000000 17 C 3.909718 0.000000 18 H 3.996619 1.108194 0.000000 19 H 4.997741 1.103960 1.750395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309415 0.7082928 0.5817759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658335361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 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) = -0.769053764829E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-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 -0.000341240 0.000114460 0.000410614 2 6 -0.000251353 0.000019939 -0.000234153 3 6 -0.000057257 -0.000108036 -0.000518135 4 6 -0.000038328 -0.000082602 -0.000255550 5 6 -0.000120954 0.000019025 0.000285184 6 6 -0.000314968 0.000152524 0.000651715 7 1 -0.000032297 0.000020525 0.000062470 8 1 -0.000025793 0.000002896 -0.000038258 9 6 0.000044959 -0.000129414 -0.000393204 10 1 -0.000004514 0.000001614 0.000039344 11 1 -0.000018199 0.000016195 0.000101150 12 8 -0.000105559 -0.000240997 -0.000726496 13 16 0.001379443 0.000100574 0.000154110 14 8 -0.000058413 0.000549618 0.001461450 15 1 0.000013972 -0.000011588 -0.000036943 16 1 0.000003861 -0.000010142 -0.000030893 17 6 -0.000035892 -0.000331636 -0.000745995 18 1 -0.000021673 -0.000083724 -0.000075000 19 1 -0.000015793 0.000000768 -0.000111409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461450 RMS 0.000357421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014239202 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41376 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928084 -1.091323 -0.248632 2 6 0 -1.664243 -1.560681 0.117373 3 6 0 -0.629572 -0.650716 0.375615 4 6 0 -0.874802 0.735320 0.280068 5 6 0 -2.143031 1.196139 -0.086839 6 6 0 -3.167338 0.283004 -0.354022 7 1 0 -3.729605 -1.799518 -0.455823 8 1 0 -1.483887 -2.630759 0.198392 9 6 0 0.277259 1.672573 0.513732 10 1 0 -2.332281 2.265485 -0.173484 11 1 0 -4.152101 0.642700 -0.647543 12 8 0 1.357243 1.331275 -0.361159 13 16 0 1.897257 -0.272068 -0.474239 14 8 0 3.216439 -0.387301 0.140050 15 1 0 0.632605 1.649923 1.561805 16 1 0 0.058288 2.721871 0.229568 17 6 0 0.743226 -1.100653 0.702013 18 1 0 1.020051 -0.859208 1.747798 19 1 0 0.882288 -2.193057 0.622508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401880 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800797 2.421236 1.398002 7 H 1.089452 2.156691 3.408994 3.888038 3.409887 8 H 2.157637 1.088191 2.163755 3.421717 3.893711 9 C 4.300528 3.792157 2.497817 1.503425 2.538795 10 H 3.410101 3.894922 3.421252 2.161334 1.089415 11 H 2.159672 3.410194 3.889472 3.407305 2.158019 12 O 4.923988 4.209724 2.901475 2.397573 3.513606 13 S 4.899591 3.833381 2.692674 3.044359 4.316207 14 O 6.196925 5.019800 3.862211 4.244777 5.593092 15 H 4.844648 4.203555 2.879770 2.179822 3.260077 16 H 4.866985 4.617353 3.445117 2.195357 2.696994 17 C 3.792403 2.519788 1.481064 2.483314 3.772005 18 H 4.430279 3.218040 2.155831 2.878753 4.194691 19 H 4.060989 2.672055 2.173819 3.432204 4.598084 6 7 8 9 10 6 C 0.000000 7 H 2.159491 0.000000 8 H 3.410159 2.482379 0.000000 9 C 3.814335 5.389843 4.660445 0.000000 10 H 2.158738 4.307723 4.983099 2.762881 0.000000 11 H 1.088712 2.485898 4.307030 4.693445 2.483930 12 O 4.644432 5.973847 4.907426 1.431183 3.810585 13 S 5.096340 5.830525 4.177080 2.717004 4.941521 14 O 6.437859 7.113153 5.208606 3.608531 6.158237 15 H 4.469724 5.915940 4.966153 1.106906 3.490085 16 H 4.085745 5.938085 5.570452 1.108930 2.466893 17 C 4.280447 4.672816 2.748616 2.818396 4.642858 18 H 4.822501 5.319714 3.436388 2.912828 4.969222 19 H 4.846025 4.752602 2.443408 3.914203 5.553887 11 12 13 14 15 11 H 0.000000 12 O 5.559588 0.000000 13 S 6.120586 1.695615 0.000000 14 O 7.481750 2.580955 1.459750 0.000000 15 H 5.365550 2.079526 3.072275 3.584393 0.000000 16 H 4.776992 1.992486 3.583410 4.432707 1.803821 17 C 5.368874 2.724266 1.844427 2.634665 2.883947 18 H 5.894450 3.059349 2.460015 2.762548 2.545672 19 H 5.916048 3.689729 2.433766 2.990281 3.963978 16 17 18 19 16 H 0.000000 17 C 3.912038 0.000000 18 H 4.006762 1.108420 0.000000 19 H 4.998990 1.104086 1.750546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383174 0.7066434 0.5804004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252356302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 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) = -0.770875668798E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300346 0.000111610 0.000362111 2 6 -0.000225782 0.000021286 -0.000237177 3 6 -0.000049302 -0.000096646 -0.000478244 4 6 -0.000034173 -0.000074248 -0.000219280 5 6 -0.000106904 0.000022056 0.000299190 6 6 -0.000282490 0.000144970 0.000618763 7 1 -0.000028688 0.000018847 0.000054113 8 1 -0.000023455 0.000003589 -0.000038938 9 6 0.000052569 -0.000121858 -0.000377552 10 1 -0.000003684 0.000001293 0.000041400 11 1 -0.000014889 0.000014795 0.000095817 12 8 -0.000125209 -0.000252090 -0.000734075 13 16 0.001287947 0.000073053 0.000164115 14 8 -0.000101242 0.000542454 0.001388333 15 1 0.000016295 -0.000010544 -0.000036931 16 1 0.000004419 -0.000009675 -0.000029653 17 6 -0.000029911 -0.000312430 -0.000695771 18 1 -0.000020202 -0.000079001 -0.000071898 19 1 -0.000014952 0.000002539 -0.000104323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388333 RMS 0.000338960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014991265 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68300 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933759 -1.089223 -0.242447 2 6 0 -1.667742 -1.560586 0.113113 3 6 0 -0.630245 -0.652406 0.367100 4 6 0 -0.874888 0.733946 0.276424 5 6 0 -2.145098 1.196869 -0.081281 6 6 0 -3.172407 0.285611 -0.342889 7 1 0 -3.737527 -1.796135 -0.445218 8 1 0 -1.487952 -2.631066 0.190073 9 6 0 0.278333 1.670459 0.506907 10 1 0 -2.333665 2.266617 -0.164411 11 1 0 -4.158960 0.647025 -0.628131 12 8 0 1.355262 1.327935 -0.371330 13 16 0 1.905294 -0.271603 -0.473568 14 8 0 3.216398 -0.379970 0.159547 15 1 0 0.636480 1.647754 1.554004 16 1 0 0.059219 2.719819 0.223112 17 6 0 0.742299 -1.106172 0.689435 18 1 0 1.017029 -0.874984 1.738323 19 1 0 0.879409 -2.198199 0.600284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433139 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 1.089441 2.156670 3.409277 3.888030 3.409744 8 H 2.157478 1.088198 2.163814 3.421492 3.893400 9 C 4.300572 3.792352 2.498152 1.503363 2.538360 10 H 3.409966 3.894606 3.421233 2.161353 1.089416 11 H 2.159728 3.410155 3.889837 3.407478 2.158012 12 O 4.924933 4.209132 2.899874 2.397076 3.514801 13 S 4.913080 3.843470 2.698276 3.050086 4.326196 14 O 6.203956 5.025021 3.861860 4.241826 5.593752 15 H 4.844057 4.204646 2.881679 2.179791 3.258010 16 H 4.866566 4.616964 3.444996 2.195242 2.696487 17 C 3.792373 2.519312 1.481108 2.484332 3.772938 18 H 4.424711 3.212374 2.154833 2.881865 4.195543 19 H 4.059590 2.670555 2.173225 3.432188 4.597680 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410050 2.482195 0.000000 9 C 3.814127 5.389893 4.660822 0.000000 10 H 2.158640 4.307625 4.982789 2.761993 0.000000 11 H 1.088701 2.485979 4.306927 4.693112 2.483912 12 O 4.646185 5.975096 4.906396 1.431222 3.812101 13 S 5.109854 5.845205 4.185881 2.716603 4.950445 14 O 6.443002 7.122382 5.215292 3.599603 6.157318 15 H 4.467802 5.915166 4.968080 1.106886 3.486790 16 H 4.085233 5.937658 5.570170 1.108921 2.466061 17 C 4.281084 4.672507 2.747486 2.821039 4.643954 18 H 4.819730 5.312454 3.428677 2.922556 4.971639 19 H 4.845214 4.750876 2.441321 3.916187 5.553663 11 12 13 14 15 11 H 0.000000 12 O 5.562035 0.000000 13 S 6.135384 1.694553 0.000000 14 O 7.488061 2.581201 1.459990 0.000000 15 H 5.362781 2.079866 3.066735 3.565410 0.000000 16 H 4.776413 1.992593 3.583567 4.424987 1.803837 17 C 5.369545 2.725037 1.844354 2.632360 2.888388 18 H 5.891305 3.068857 2.458769 2.752235 2.557928 19 H 5.915189 3.688372 2.432564 2.993613 3.969880 16 17 18 19 16 H 0.000000 17 C 3.914366 0.000000 18 H 4.016947 1.108643 0.000000 19 H 5.000186 1.104205 1.750705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453795 0.7051073 0.5791380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906258385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 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) = -0.772602664020E-01 A.U. after 14 cycles NFock= 13 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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 -0.000265081 0.000108586 0.000320471 2 6 -0.000203809 0.000022265 -0.000237372 3 6 -0.000042340 -0.000086958 -0.000442325 4 6 -0.000029780 -0.000067216 -0.000189206 5 6 -0.000093281 0.000023771 0.000307219 6 6 -0.000253195 0.000137226 0.000587156 7 1 -0.000025558 0.000017421 0.000047033 8 1 -0.000021494 0.000004247 -0.000039118 9 6 0.000058470 -0.000114808 -0.000362691 10 1 -0.000002771 0.000000846 0.000042620 11 1 -0.000011885 0.000013442 0.000090770 12 8 -0.000137236 -0.000259485 -0.000730256 13 16 0.001201695 0.000050176 0.000172982 14 8 -0.000138648 0.000534754 0.001314349 15 1 0.000017832 -0.000009490 -0.000036796 16 1 0.000004858 -0.000009275 -0.000028633 17 6 -0.000024678 -0.000295013 -0.000649416 18 1 -0.000018943 -0.000074633 -0.000069027 19 1 -0.000014154 0.000004144 -0.000097762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314349 RMS 0.000321335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015800007 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.95224 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939095 -1.087098 -0.236663 2 6 0 -1.671039 -1.560449 0.108635 3 6 0 -0.630853 -0.654045 0.358774 4 6 0 -0.874907 0.732618 0.273105 5 6 0 -2.147047 1.197641 -0.075318 6 6 0 -3.177203 0.288244 -0.331742 7 1 0 -3.744956 -1.792738 -0.435457 8 1 0 -1.491794 -2.631326 0.181311 9 6 0 0.279559 1.668374 0.499999 10 1 0 -2.334974 2.267790 -0.154657 11 1 0 -4.165467 0.651360 -0.608738 12 8 0 1.353048 1.324343 -0.381950 13 16 0 1.913152 -0.271271 -0.472816 14 8 0 3.215877 -0.372355 0.179077 15 1 0 0.640880 1.645730 1.545979 16 1 0 0.060283 2.717768 0.216508 17 6 0 0.741414 -1.111672 0.677034 18 1 0 1.014098 -0.890731 1.728893 19 1 0 0.876546 -2.203229 0.578244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798589 2.432907 1.410580 0.000000 5 C 2.423510 2.804903 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801539 2.421544 1.397847 7 H 1.089431 2.156647 3.409555 3.888016 3.409601 8 H 2.157318 1.088204 2.163874 3.421271 3.893096 9 C 4.300585 3.792532 2.498485 1.503300 2.537913 10 H 3.409832 3.894296 3.421222 2.161372 1.089417 11 H 2.159783 3.410116 3.890200 3.407644 2.158003 12 O 4.925307 4.208064 2.898026 2.396459 3.515785 13 S 4.926016 3.853114 2.703704 3.055726 4.336003 14 O 6.210263 5.029760 3.861213 4.238433 5.593797 15 H 4.843799 4.206010 2.883700 2.179815 3.256060 16 H 4.866070 4.616520 3.444856 2.195132 2.695971 17 C 3.792307 2.518811 1.481158 2.485369 3.773880 18 H 4.419242 3.206824 2.153859 2.884947 4.196345 19 H 4.058194 2.669062 2.172646 3.432185 4.597301 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409944 2.482010 0.000000 9 C 3.813890 5.389908 4.661188 0.000000 10 H 2.158543 4.307527 4.982485 2.761097 0.000000 11 H 1.088689 2.486055 4.306823 4.692747 2.483896 12 O 4.647494 5.975676 4.904865 1.431283 3.813563 13 S 5.122955 5.859219 4.194210 2.716103 4.959297 14 O 6.447387 7.130802 5.221601 3.590199 6.155785 15 H 4.466135 5.914788 4.970294 1.106861 3.483508 16 H 4.084664 5.937135 5.569828 1.108908 2.465259 17 C 4.281700 4.672152 2.746326 2.823705 4.645065 18 H 4.816971 5.305339 3.421136 2.932362 4.973962 19 H 4.844419 4.749145 2.439233 3.918141 5.553468 11 12 13 14 15 11 H 0.000000 12 O 5.564022 0.000000 13 S 6.149742 1.693504 0.000000 14 O 7.493522 2.581407 1.460231 0.000000 15 H 5.360275 2.080237 3.060899 3.545659 0.000000 16 H 4.775776 1.992744 3.583663 4.416790 1.803844 17 C 5.370193 2.725750 1.844288 2.630117 2.892826 18 H 5.888162 3.078490 2.457550 2.741984 2.570289 19 H 5.914347 3.686840 2.431407 2.997316 3.975744 16 17 18 19 16 H 0.000000 17 C 3.916712 0.000000 18 H 4.027200 1.108864 0.000000 19 H 5.001335 1.104318 1.750876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521348 0.7036764 0.5779805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614668096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 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) = -0.774239117773E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 -0.000234551 0.000105228 0.000285012 2 6 -0.000184923 0.000022944 -0.000234883 3 6 -0.000036265 -0.000078649 -0.000409853 4 6 -0.000025392 -0.000061268 -0.000164550 5 6 -0.000080274 0.000024307 0.000309897 6 6 -0.000226704 0.000129303 0.000556615 7 1 -0.000022814 0.000016193 0.000041089 8 1 -0.000019841 0.000004855 -0.000038825 9 6 0.000062657 -0.000108080 -0.000348326 10 1 -0.000001823 0.000000310 0.000043089 11 1 -0.000009148 0.000012123 0.000085953 12 8 -0.000142771 -0.000263164 -0.000716693 13 16 0.001120442 0.000031937 0.000180625 14 8 -0.000171141 0.000525216 0.001239908 15 1 0.000018687 -0.000008431 -0.000036474 16 1 0.000005167 -0.000008913 -0.000027773 17 6 -0.000020055 -0.000279005 -0.000606683 18 1 -0.000017863 -0.000070587 -0.000066436 19 1 -0.000013389 0.000005679 -0.000091691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239908 RMS 0.000304299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016691237 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22150 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944132 -1.084952 -0.231218 2 6 0 -1.674164 -1.560275 0.103973 3 6 0 -0.631397 -0.655643 0.350611 4 6 0 -0.874851 0.731326 0.270051 5 6 0 -2.148869 1.198439 -0.069016 6 6 0 -3.181742 0.290892 -0.320584 7 1 0 -3.751962 -1.789331 -0.426410 8 1 0 -1.495456 -2.631542 0.172180 9 6 0 0.280918 1.666319 0.493002 10 1 0 -2.336183 2.268987 -0.144333 11 1 0 -4.171641 0.655695 -0.589357 12 8 0 1.350672 1.320528 -0.392914 13 16 0 1.920836 -0.271054 -0.471984 14 8 0 3.214889 -0.364470 0.198601 15 1 0 0.645700 1.643872 1.537755 16 1 0 0.061464 2.715715 0.209723 17 6 0 0.740568 -1.117165 0.664779 18 1 0 1.011241 -0.906483 1.719490 19 1 0 0.873697 -2.208159 0.556338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423133 1.402338 0.000000 4 C 2.798581 2.432677 1.410475 0.000000 5 C 2.423350 2.804598 2.432370 1.398672 0.000000 6 C 1.399068 2.424842 2.801908 2.421689 1.397768 7 H 1.089422 2.156622 3.409829 3.887999 3.409458 8 H 2.157158 1.088210 2.163935 3.421053 3.892798 9 C 4.300574 3.792704 2.498820 1.503238 2.537448 10 H 3.409700 3.893992 3.421216 2.161390 1.089418 11 H 2.159837 3.410077 3.890562 3.407804 2.157993 12 O 4.925223 4.206609 2.895976 2.395753 3.516618 13 S 4.938452 3.862363 2.708961 3.061249 4.345606 14 O 6.215896 5.034058 3.860285 4.234601 5.593228 15 H 4.843824 4.207619 2.885837 2.179883 3.254188 16 H 4.865502 4.616024 3.444701 2.195024 2.695440 17 C 3.792211 2.518290 1.481214 2.486424 3.774828 18 H 4.413851 3.201365 2.152907 2.888016 4.197111 19 H 4.056804 2.667580 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.409838 2.481824 0.000000 9 C 3.813626 5.389894 4.661550 0.000000 10 H 2.158447 4.307428 4.982186 2.760185 0.000000 11 H 1.088678 2.486128 4.306720 4.692350 2.483881 12 O 4.648458 5.975719 4.902921 1.431360 3.815005 13 S 5.135661 5.872638 4.202131 2.715501 4.968035 14 O 6.451042 7.138478 5.227586 3.580358 6.153624 15 H 4.464671 5.914749 4.972776 1.106832 3.480203 16 H 4.084040 5.936525 5.569432 1.108891 2.464474 17 C 4.282299 4.671759 2.745141 2.826406 4.646190 18 H 4.814220 5.298340 3.413726 2.942270 4.976212 19 H 4.843639 4.747413 2.437153 3.920075 5.553297 11 12 13 14 15 11 H 0.000000 12 O 5.565657 0.000000 13 S 6.163678 1.692476 0.000000 14 O 7.498162 2.581553 1.460473 0.000000 15 H 5.357973 2.080629 3.054826 3.525267 0.000000 16 H 4.775081 1.992931 3.583682 4.408146 1.803843 17 C 5.370819 2.726406 1.844225 2.627952 2.897311 18 H 5.885018 3.088210 2.456358 2.731839 2.582820 19 H 5.913520 3.685135 2.430293 3.001390 3.981621 16 17 18 19 16 H 0.000000 17 C 3.919085 0.000000 18 H 4.037548 1.109083 0.000000 19 H 5.002440 1.104424 1.751058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585908 0.7023423 0.5769192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371982821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 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) = -0.775787956525E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207982 0.000101479 0.000254988 2 6 -0.000168624 0.000023370 -0.000229931 3 6 -0.000030984 -0.000071470 -0.000380320 4 6 -0.000021215 -0.000056165 -0.000144553 5 6 -0.000067971 0.000023830 0.000307863 6 6 -0.000202695 0.000121196 0.000526885 7 1 -0.000020382 0.000015112 0.000036142 8 1 -0.000018439 0.000005403 -0.000038100 9 6 0.000065193 -0.000101545 -0.000334191 10 1 -0.000000873 -0.000000280 0.000042890 11 1 -0.000006631 0.000010830 0.000081315 12 8 -0.000142863 -0.000263261 -0.000694963 13 16 0.001043793 0.000018021 0.000187050 14 8 -0.000199121 0.000513098 0.001165266 15 1 0.000018960 -0.000007376 -0.000035924 16 1 0.000005346 -0.000008565 -0.000027019 17 6 -0.000015924 -0.000264077 -0.000567193 18 1 -0.000016935 -0.000066819 -0.000064153 19 1 -0.000012654 0.000007219 -0.000086054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165266 RMS 0.000287658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017691883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49076 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948909 -1.082790 -0.226050 2 6 0 -1.677143 -1.560069 0.099165 3 6 0 -0.631884 -0.657209 0.342583 4 6 0 -0.874717 0.730057 0.267204 5 6 0 -2.150557 1.199251 -0.062438 6 6 0 -3.186043 0.293544 -0.309413 7 1 0 -3.758607 -1.785915 -0.417949 8 1 0 -1.498977 -2.631717 0.162748 9 6 0 0.282391 1.664297 0.485913 10 1 0 -2.337272 2.270192 -0.133541 11 1 0 -4.177506 0.660020 -0.569978 12 8 0 1.348196 1.316525 -0.404123 13 16 0 1.928356 -0.270930 -0.471074 14 8 0 3.213444 -0.356339 0.218090 15 1 0 0.650838 1.642195 1.529354 16 1 0 0.062742 2.713657 0.202728 17 6 0 0.739757 -1.122662 0.652637 18 1 0 1.008439 -0.922277 1.710088 19 1 0 0.870861 -2.212997 0.534504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423442 1.402489 0.000000 4 C 2.798569 2.432448 1.410374 0.000000 5 C 2.423189 2.804297 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802277 2.421830 1.397688 7 H 1.089413 2.156596 3.410100 3.887978 3.409314 8 H 2.156998 1.088216 2.163995 3.420838 3.892503 9 C 4.300544 3.792873 2.499166 1.503176 2.536966 10 H 3.409567 3.893690 3.421216 2.161407 1.089419 11 H 2.159889 3.410039 3.890924 3.407960 2.157982 12 O 4.924788 4.204851 2.893771 2.394988 3.517353 13 S 4.950442 3.871263 2.714052 3.066634 4.354991 14 O 6.220899 5.037951 3.859089 4.230334 5.592053 15 H 4.844086 4.209446 2.888089 2.179986 3.252356 16 H 4.864864 4.615481 3.444532 2.194916 2.694890 17 C 3.792089 2.517749 1.481276 2.487499 3.775782 18 H 4.408515 3.195967 2.151974 2.891090 4.197855 19 H 4.055424 2.666114 2.171533 3.432210 4.596602 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409733 2.481636 0.000000 9 C 3.813338 5.389860 4.661914 0.000000 10 H 2.158352 4.307329 4.981891 2.759251 0.000000 11 H 1.088667 2.486199 4.306615 4.691925 2.483867 12 O 4.649171 5.975346 4.900648 1.431450 3.816460 13 S 5.147994 5.885537 4.209710 2.714798 4.976626 14 O 6.453994 7.145469 5.233289 3.570122 6.150833 15 H 4.463360 5.914992 4.975504 1.106802 3.476837 16 H 4.083362 5.935831 5.568984 1.108872 2.463697 17 C 4.282883 4.671332 2.743933 2.829156 4.647326 18 H 4.811475 5.291422 3.406403 2.952307 4.978414 19 H 4.842873 4.745687 2.435090 3.921998 5.553142 11 12 13 14 15 11 H 0.000000 12 O 5.567036 0.000000 13 S 6.177216 1.691473 0.000000 14 O 7.502011 2.581622 1.460716 0.000000 15 H 5.355816 2.081033 3.048575 3.504354 0.000000 16 H 4.774327 1.993148 3.583613 4.399095 1.803836 17 C 5.371426 2.727008 1.844164 2.625873 2.901891 18 H 5.881870 3.097992 2.455192 2.721836 2.595585 19 H 5.912708 3.683259 2.429220 3.005826 3.987561 16 17 18 19 16 H 0.000000 17 C 3.921494 0.000000 18 H 4.048024 1.109300 0.000000 19 H 5.003505 1.104525 1.751252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647545 0.7010972 0.5759457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172634292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 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) = -0.777251009007E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184691 0.000097299 0.000229659 2 6 -0.000154484 0.000023585 -0.000222784 3 6 -0.000026400 -0.000065200 -0.000353246 4 6 -0.000017402 -0.000051710 -0.000128483 5 6 -0.000056435 0.000022514 0.000301750 6 6 -0.000180868 0.000112945 0.000497742 7 1 -0.000018200 0.000014136 0.000032047 8 1 -0.000017239 0.000005881 -0.000036992 9 6 0.000066193 -0.000095117 -0.000320044 10 1 0.000000054 -0.000000894 0.000042108 11 1 -0.000004303 0.000009556 0.000076813 12 8 -0.000138516 -0.000260010 -0.000666568 13 16 0.000971308 0.000007954 0.000192315 14 8 -0.000222899 0.000498022 0.001090588 15 1 0.000018751 -0.000006337 -0.000035126 16 1 0.000005400 -0.000008220 -0.000026316 17 6 -0.000012192 -0.000249944 -0.000530501 18 1 -0.000016136 -0.000063279 -0.000062181 19 1 -0.000011942 0.000008819 -0.000080782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090588 RMS 0.000271270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018832222 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.76002 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953464 -1.080619 -0.221098 2 6 0 -1.680001 -1.559837 0.094244 3 6 0 -0.632317 -0.658751 0.334659 4 6 0 -0.874501 0.728803 0.264510 5 6 0 -2.152108 1.200064 -0.055641 6 6 0 -3.190123 0.296190 -0.298224 7 1 0 -3.764948 -1.782493 -0.409951 8 1 0 -1.502391 -2.631854 0.153084 9 6 0 0.283959 1.662310 0.478725 10 1 0 -2.338226 2.271391 -0.122377 11 1 0 -4.183080 0.664324 -0.550588 12 8 0 1.345678 1.312364 -0.415493 13 16 0 1.935721 -0.270878 -0.470086 14 8 0 3.211553 -0.347987 0.237525 15 1 0 0.656205 1.640714 1.520795 16 1 0 0.064096 2.711592 0.195498 17 6 0 0.738977 -1.128175 0.640570 18 1 0 1.005679 -0.938153 1.700658 19 1 0 0.868038 -2.217749 0.512675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423749 1.402639 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803998 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802646 2.421968 1.397608 7 H 1.089404 2.156570 3.410369 3.887955 3.409170 8 H 2.156839 1.088222 2.164054 3.420625 3.892209 9 C 4.300501 3.793046 2.499528 1.503114 2.536462 10 H 3.409433 3.893391 3.421219 2.161423 1.089420 11 H 2.159941 3.410000 3.891286 3.408114 2.157971 12 O 4.924101 4.202869 2.891451 2.394189 3.518041 13 S 4.962036 3.879862 2.718985 3.071863 4.364147 14 O 6.225312 5.041469 3.857635 4.225641 5.590284 15 H 4.844538 4.211465 2.890458 2.180113 3.250530 16 H 4.864163 4.614893 3.444354 2.194807 2.694318 17 C 3.791945 2.517193 1.481346 2.488594 3.776741 18 H 4.403209 3.190601 2.151058 2.894191 4.198592 19 H 4.054055 2.664664 2.170997 3.432229 4.596271 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409628 2.481448 0.000000 9 C 3.813027 5.389811 4.662288 0.000000 10 H 2.158256 4.307229 4.981597 2.758288 0.000000 11 H 1.088657 2.486268 4.306511 4.691471 2.483852 12 O 4.649716 5.974669 4.898125 1.431550 3.817957 13 S 5.159979 5.897985 4.217009 2.713996 4.985043 14 O 6.456272 7.151825 5.238745 3.559534 6.147415 15 H 4.462154 5.915465 4.978454 1.106772 3.473382 16 H 4.082630 5.935062 5.568491 1.108851 2.462919 17 C 4.283454 4.670874 2.742703 2.831967 4.648474 18 H 4.808730 5.284550 3.399121 2.962500 4.980595 19 H 4.842119 4.743969 2.433047 3.923922 5.552999 11 12 13 14 15 11 H 0.000000 12 O 5.568247 0.000000 13 S 6.190381 1.690499 0.000000 14 O 7.505098 2.581606 1.460961 0.000000 15 H 5.353751 2.081441 3.042195 3.483033 0.000000 16 H 4.773517 1.993389 3.583449 4.389678 1.803825 17 C 5.372016 2.727560 1.844101 2.623885 2.906612 18 H 5.878712 3.107816 2.454050 2.711998 2.608647 19 H 5.911909 3.681214 2.428183 3.010612 3.993610 16 17 18 19 16 H 0.000000 17 C 3.923947 0.000000 18 H 4.058660 1.109516 0.000000 19 H 5.004531 1.104621 1.751461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706316 0.6999332 0.5750517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011268836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 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) = -0.778629324923E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164101 0.000092690 0.000208276 2 6 -0.000142108 0.000023621 -0.000213722 3 6 -0.000022429 -0.000059656 -0.000328186 4 6 -0.000014070 -0.000047735 -0.000115634 5 6 -0.000045698 0.000020535 0.000292157 6 6 -0.000160957 0.000104591 0.000468999 7 1 -0.000016219 0.000013229 0.000028672 8 1 -0.000016197 0.000006289 -0.000035552 9 6 0.000065824 -0.000088743 -0.000305691 10 1 0.000000940 -0.000001509 0.000040824 11 1 -0.000002135 0.000008301 0.000072410 12 8 -0.000130677 -0.000253718 -0.000632886 13 16 0.000902551 0.000001191 0.000196482 14 8 -0.000242747 0.000479878 0.001016011 15 1 0.000018150 -0.000005328 -0.000034079 16 1 0.000005340 -0.000007869 -0.000025617 17 6 -0.000008769 -0.000236367 -0.000496150 18 1 -0.000015446 -0.000059917 -0.000060513 19 1 -0.000011251 0.000010517 -0.000075802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016011 RMS 0.000255041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020146442 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.02929 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957826 -1.078444 -0.216304 2 6 0 -1.682761 -1.559582 0.089240 3 6 0 -0.632702 -0.660277 0.326814 4 6 0 -0.874202 0.727557 0.261920 5 6 0 -2.153520 1.200868 -0.048677 6 6 0 -3.193999 0.298823 -0.287014 7 1 0 -3.771036 -1.779071 -0.402298 8 1 0 -1.505729 -2.631955 0.143249 9 6 0 0.285603 1.660360 0.471434 10 1 0 -2.339033 2.272571 -0.110929 11 1 0 -4.188385 0.668597 -0.531173 12 8 0 1.343167 1.308078 -0.426952 13 16 0 1.942943 -0.270878 -0.469021 14 8 0 3.209225 -0.339445 0.256894 15 1 0 0.661719 1.639440 1.512096 16 1 0 0.065508 2.709519 0.188014 17 6 0 0.738224 -1.133712 0.628538 18 1 0 1.002946 -0.954152 1.691167 19 1 0 0.865224 -2.222419 0.490780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431993 1.410183 0.000000 5 C 2.422864 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803016 2.422106 1.397528 7 H 1.089396 2.156543 3.410637 3.887932 3.409024 8 H 2.156679 1.088228 2.164113 3.420413 3.891915 9 C 4.300449 3.793226 2.499911 1.503052 2.535936 10 H 3.409298 3.893091 3.421225 2.161438 1.089421 11 H 2.159992 3.409962 3.891648 3.408266 2.157959 12 O 4.923251 4.200735 2.889056 2.393382 3.518723 13 S 4.973285 3.888206 2.723772 3.076922 4.373070 14 O 6.229170 5.044638 3.855934 4.220532 5.587931 15 H 4.845138 4.213651 2.892943 2.180258 3.248681 16 H 4.863402 4.614263 3.444167 2.194696 2.693722 17 C 3.791780 2.516620 1.481423 2.489708 3.777707 18 H 4.397910 3.185237 2.150155 2.897339 4.199339 19 H 4.052698 2.663234 2.170473 3.432249 4.595946 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409522 2.481260 0.000000 9 C 3.812697 5.389751 4.662676 0.000000 10 H 2.158160 4.307126 4.981303 2.757293 0.000000 11 H 1.088646 2.486336 4.306406 4.690990 2.483836 12 O 4.650167 5.973791 4.895426 1.431657 3.819517 13 S 5.171640 5.910047 4.224085 2.713100 4.993264 14 O 6.457902 7.157591 5.243978 3.548635 6.143378 15 H 4.461010 5.916117 4.981605 1.106743 3.469809 16 H 4.081849 5.934221 5.567955 1.108829 2.462134 17 C 4.284013 4.670389 2.741452 2.834852 4.649633 18 H 4.805985 5.277688 3.391831 2.972878 4.982782 19 H 4.841375 4.742262 2.431031 3.925851 5.552860 11 12 13 14 15 11 H 0.000000 12 O 5.569368 0.000000 13 S 6.203197 1.689557 0.000000 14 O 7.507452 2.581502 1.461206 0.000000 15 H 5.351728 2.081846 3.035733 3.461402 0.000000 16 H 4.772651 1.993648 3.583186 4.379941 1.803810 17 C 5.372589 2.728068 1.844035 2.621989 2.911512 18 H 5.875544 3.117670 2.452931 2.702346 2.622064 19 H 5.911118 3.679004 2.427181 3.015731 3.999807 16 17 18 19 16 H 0.000000 17 C 3.926453 0.000000 18 H 4.069489 1.109730 0.000000 19 H 5.005519 1.104712 1.751684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762264 0.6988434 0.5742295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882885893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 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) = -0.779923449940E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000145681 0.000087655 0.000190165 2 6 -0.000131198 0.000023500 -0.000203033 3 6 -0.000018981 -0.000054656 -0.000304726 4 6 -0.000011256 -0.000044113 -0.000105362 5 6 -0.000035807 0.000018053 0.000279655 6 6 -0.000142725 0.000096209 0.000440483 7 1 -0.000014398 0.000012365 0.000025880 8 1 -0.000015277 0.000006624 -0.000033834 9 6 0.000064250 -0.000082401 -0.000290968 10 1 0.000001765 -0.000002105 0.000039130 11 1 -0.000000103 0.000007063 0.000068071 12 8 -0.000120217 -0.000244740 -0.000595187 13 16 0.000837079 -0.000002831 0.000199585 14 8 -0.000258848 0.000458742 0.000941678 15 1 0.000017244 -0.000004360 -0.000032794 16 1 0.000005180 -0.000007511 -0.000024883 17 6 -0.000005607 -0.000223150 -0.000463686 18 1 -0.000014844 -0.000056686 -0.000059134 19 1 -0.000010576 0.000012343 -0.000071040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941678 RMS 0.000238918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021671145 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29856 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962024 -1.076270 -0.211615 2 6 0 -1.685442 -1.559310 0.084184 3 6 0 -0.633042 -0.661790 0.319022 4 6 0 -0.873819 0.726311 0.259390 5 6 0 -2.154793 1.201654 -0.041592 6 6 0 -3.197683 0.301433 -0.275777 7 1 0 -3.776913 -1.775652 -0.394882 8 1 0 -1.509015 -2.632023 0.133298 9 6 0 0.287309 1.658451 0.464036 10 1 0 -2.339685 2.273721 -0.099274 11 1 0 -4.193435 0.672830 -0.511722 12 8 0 1.340707 1.303698 -0.438438 13 16 0 1.950033 -0.270912 -0.467880 14 8 0 3.206468 -0.330744 0.276188 15 1 0 0.667309 1.638381 1.503275 16 1 0 0.066958 2.707437 0.180260 17 6 0 0.737495 -1.139282 0.616503 18 1 0 1.000229 -0.970314 1.681583 19 1 0 0.862419 -2.227006 0.468749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424362 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399084 0.000000 6 C 1.399185 2.424626 2.803386 2.422245 1.397447 7 H 1.089388 2.156516 3.410905 3.887910 3.408876 8 H 2.156518 1.088234 2.164172 3.420202 3.891619 9 C 4.300392 3.793417 2.500319 1.502991 2.535387 10 H 3.409159 3.892790 3.421232 2.161453 1.089422 11 H 2.160043 3.409924 3.892010 3.408419 2.157947 12 O 4.922316 4.198514 2.886620 2.392586 3.519435 13 S 4.984233 3.896334 2.728420 3.081804 4.381754 14 O 6.232500 5.047477 3.853993 4.215020 5.585012 15 H 4.845848 4.215979 2.895541 2.180413 3.246784 16 H 4.862586 4.613596 3.443973 2.194580 2.693099 17 C 3.791595 2.516031 1.481508 2.490844 3.778677 18 H 4.392594 3.179847 2.149263 2.900557 4.200112 19 H 4.051353 2.661824 2.169959 3.432265 4.595621 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409415 2.481070 0.000000 9 C 3.812347 5.389685 4.663082 0.000000 10 H 2.158063 4.307021 4.981007 2.756260 0.000000 11 H 1.088635 2.486404 4.306300 4.690482 2.483819 12 O 4.650590 5.972799 4.892617 1.431767 3.821160 13 S 5.182998 5.921780 4.230990 2.712113 5.001271 14 O 6.458906 7.162800 5.249008 3.537468 6.138732 15 H 4.459890 5.916902 4.984935 1.106717 3.466098 16 H 4.081018 5.933315 5.567381 1.108808 2.461337 17 C 4.284560 4.669877 2.740177 2.837820 4.650803 18 H 4.803235 5.270803 3.384489 2.983468 4.985002 19 H 4.840636 4.740568 2.429046 3.927793 5.552717 11 12 13 14 15 11 H 0.000000 12 O 5.570466 0.000000 13 S 6.215687 1.688650 0.000000 14 O 7.509097 2.581309 1.461453 0.000000 15 H 5.349704 2.082241 3.029230 3.439554 0.000000 16 H 4.771731 1.993918 3.582823 4.369928 1.803793 17 C 5.373147 2.728537 1.843963 2.620186 2.916625 18 H 5.872363 3.127546 2.451832 2.692894 2.635891 19 H 5.910333 3.676632 2.426208 3.021168 4.006187 16 17 18 19 16 H 0.000000 17 C 3.929017 0.000000 18 H 4.080541 1.109943 0.000000 19 H 5.006468 1.104799 1.751922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815411 0.6978218 0.5734721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782910598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 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) = -0.781133648402E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 -0.000129038 0.000082247 0.000174655 2 6 -0.000121425 0.000023252 -0.000191014 3 6 -0.000015990 -0.000050094 -0.000282514 4 6 -0.000009028 -0.000040720 -0.000097081 5 6 -0.000026736 0.000015221 0.000264808 6 6 -0.000125974 0.000087839 0.000412070 7 1 -0.000012702 0.000011526 0.000023567 8 1 -0.000014451 0.000006888 -0.000031878 9 6 0.000061669 -0.000076087 -0.000275761 10 1 0.000002521 -0.000002668 0.000037091 11 1 0.000001802 0.000005849 0.000063774 12 8 -0.000107943 -0.000233468 -0.000554587 13 16 0.000774497 -0.000004639 0.000201619 14 8 -0.000271359 0.000434816 0.000867750 15 1 0.000016111 -0.000003446 -0.000031298 16 1 0.000004939 -0.000007145 -0.000024080 17 6 -0.000002661 -0.000210146 -0.000432668 18 1 -0.000014314 -0.000053539 -0.000058022 19 1 -0.000009918 0.000014314 -0.000066430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867750 RMS 0.000222880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023452572 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56783 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966081 -1.074104 -0.206983 2 6 0 -1.688059 -1.559023 0.079103 3 6 0 -0.633341 -0.663296 0.311261 4 6 0 -0.873354 0.725062 0.256880 5 6 0 -2.155928 1.202413 -0.034427 6 6 0 -3.201190 0.304013 -0.264509 7 1 0 -3.782615 -1.772242 -0.387607 8 1 0 -1.512270 -2.632062 0.123286 9 6 0 0.289060 1.656586 0.456529 10 1 0 -2.340176 2.274832 -0.087484 11 1 0 -4.198245 0.677013 -0.492226 12 8 0 1.338335 1.299252 -0.449898 13 16 0 1.957002 -0.270961 -0.466663 14 8 0 3.203290 -0.321917 0.295401 15 1 0 0.672913 1.637544 1.494347 16 1 0 0.068430 2.705349 0.172227 17 6 0 0.736789 -1.144891 0.604429 18 1 0 0.997520 -0.986678 1.671871 19 1 0 0.859622 -2.231511 0.446517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431541 1.410001 0.000000 5 C 2.422531 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803756 2.422385 1.397366 7 H 1.089380 2.156489 3.411173 3.887890 3.408727 8 H 2.156358 1.088240 2.164230 3.419992 3.891320 9 C 4.300333 3.793625 2.500755 1.502931 2.534813 10 H 3.409018 3.892486 3.421239 2.161467 1.089424 11 H 2.160093 3.409884 3.892372 3.408573 2.157935 12 O 4.921364 4.196264 2.884174 2.391819 3.520208 13 S 4.994920 3.904284 2.732941 3.086502 4.390200 14 O 6.235328 5.050001 3.851821 4.209118 5.581539 15 H 4.846632 4.218429 2.898251 2.180571 3.244816 16 H 4.861720 4.612894 3.443774 2.194461 2.692450 17 C 3.791391 2.515424 1.481599 2.492002 3.779654 18 H 4.387240 3.174401 2.148381 2.903863 4.200929 19 H 4.050020 2.660435 2.169454 3.432272 4.595289 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409307 2.480880 0.000000 9 C 3.811980 5.389616 4.663512 0.000000 10 H 2.157964 4.306914 4.980709 2.755188 0.000000 11 H 1.088625 2.486472 4.306193 4.689948 2.483800 12 O 4.651038 5.971774 4.889756 1.431878 3.822897 13 S 5.194074 5.933237 4.237769 2.711043 5.009050 14 O 6.459307 7.167482 5.253846 3.526070 6.133491 15 H 4.458761 5.917780 4.988424 1.106694 3.462229 16 H 4.080142 5.932350 5.566773 1.108787 2.460524 17 C 4.285096 4.669337 2.738876 2.840881 4.651984 18 H 4.800480 5.263862 3.377048 2.994297 4.987282 19 H 4.839900 4.738887 2.427096 3.929750 5.552566 11 12 13 14 15 11 H 0.000000 12 O 5.571597 0.000000 13 S 6.227871 1.687779 0.000000 14 O 7.510056 2.581030 1.461701 0.000000 15 H 5.347642 2.082623 3.022721 3.417568 0.000000 16 H 4.770761 1.994194 3.582361 4.359686 1.803776 17 C 5.373690 2.728973 1.843885 2.618475 2.921982 18 H 5.869170 3.137440 2.450752 2.683654 2.650175 19 H 5.909549 3.674099 2.425261 3.026906 4.012779 16 17 18 19 16 H 0.000000 17 C 3.931647 0.000000 18 H 4.091845 1.110155 0.000000 19 H 5.007375 1.104883 1.752176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865761 0.6968629 0.5727732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707228394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 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) = -0.782260075882E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113817 0.000076507 0.000161167 2 6 -0.000112566 0.000022897 -0.000177936 3 6 -0.000013382 -0.000045856 -0.000261246 4 6 -0.000007380 -0.000037478 -0.000090253 5 6 -0.000018511 0.000012173 0.000248110 6 6 -0.000110532 0.000079563 0.000383683 7 1 -0.000011101 0.000010702 0.000021624 8 1 -0.000013688 0.000007081 -0.000029743 9 6 0.000058268 -0.000069815 -0.000260006 10 1 0.000003198 -0.000003186 0.000034783 11 1 0.000003593 0.000004661 0.000059495 12 8 -0.000094555 -0.000220311 -0.000512084 13 16 0.000714483 -0.000004763 0.000202657 14 8 -0.000280465 0.000408421 0.000794348 15 1 0.000014816 -0.000002595 -0.000029619 16 1 0.000004633 -0.000006772 -0.000023185 17 6 0.000000119 -0.000197235 -0.000402733 18 1 -0.000013841 -0.000050436 -0.000057155 19 1 -0.000009273 0.000016442 -0.000061907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794348 RMS 0.000206934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025554519 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83711 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970016 -1.071950 -0.202365 2 6 0 -1.690626 -1.558725 0.074021 3 6 0 -0.633602 -0.664796 0.303512 4 6 0 -0.872807 0.723806 0.254359 5 6 0 -2.156924 1.203140 -0.027220 6 6 0 -3.204528 0.306556 -0.253209 7 1 0 -3.788170 -1.768846 -0.380386 8 1 0 -1.515513 -2.632074 0.113260 9 6 0 0.290844 1.654768 0.448913 10 1 0 -2.340502 2.275895 -0.075622 11 1 0 -4.202827 0.681140 -0.472678 12 8 0 1.336082 1.294766 -0.461290 13 16 0 1.963860 -0.271012 -0.465369 14 8 0 3.199695 -0.312997 0.314532 15 1 0 0.678478 1.636935 1.485327 16 1 0 0.069906 2.703255 0.163909 17 6 0 0.736102 -1.150542 0.592282 18 1 0 0.994810 -1.003277 1.662001 19 1 0 0.856832 -2.235926 0.424019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409911 0.000000 5 C 2.422360 2.802781 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804126 2.422528 1.397285 7 H 1.089372 2.156462 3.411443 3.887873 3.408576 8 H 2.156197 1.088247 2.164288 3.419782 3.891016 9 C 4.300275 3.793851 2.501223 1.502872 2.534214 10 H 3.408874 3.892177 3.421245 2.161481 1.089425 11 H 2.160143 3.409843 3.892734 3.408729 2.157923 12 O 4.920454 4.194035 2.881746 2.391096 3.521066 13 S 5.005379 3.912087 2.737345 3.091012 4.398405 14 O 6.237670 5.052220 3.849421 4.202838 5.577529 15 H 4.847461 4.220981 2.901070 2.180727 3.242759 16 H 4.860808 4.612161 3.443571 2.194335 2.691774 17 C 3.791168 2.514800 1.481697 2.493183 3.780636 18 H 4.381829 3.168875 2.147507 2.907277 4.201806 19 H 4.048700 2.659069 2.168955 3.432266 4.594945 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409196 2.480690 0.000000 9 C 3.811597 5.389548 4.663968 0.000000 10 H 2.157863 4.306804 4.980406 2.754073 0.000000 11 H 1.088614 2.486542 4.306085 4.689388 2.483778 12 O 4.651558 5.970781 4.886898 1.431989 3.824738 13 S 5.204885 5.944459 4.244462 2.709894 5.016590 14 O 6.459121 7.171657 5.258498 3.514480 6.127672 15 H 4.457594 5.918714 4.992053 1.106676 3.458189 16 H 4.079224 5.931332 5.566134 1.108768 2.459690 17 C 4.285622 4.668771 2.737547 2.844042 4.653178 18 H 4.797721 5.256837 3.369465 3.005387 4.989650 19 H 4.839163 4.737223 2.425185 3.931725 5.552398 11 12 13 14 15 11 H 0.000000 12 O 5.572807 0.000000 13 S 6.239766 1.686945 0.000000 14 O 7.510348 2.580669 1.461949 0.000000 15 H 5.345509 2.082988 3.016237 3.395516 0.000000 16 H 4.769741 1.994471 3.581804 4.349258 1.803758 17 C 5.374218 2.729381 1.843798 2.616852 2.927606 18 H 5.865965 3.147353 2.449689 2.674635 2.664958 19 H 5.908764 3.671408 2.424337 3.032927 4.019607 16 17 18 19 16 H 0.000000 17 C 3.934346 0.000000 18 H 4.103426 1.110367 0.000000 19 H 5.008235 1.104965 1.752445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913299 0.6959623 0.5721277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652213908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 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) = -0.783302907199E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099770 0.000070521 0.000149184 2 6 -0.000104368 0.000022465 -0.000164069 3 6 -0.000011102 -0.000041902 -0.000240656 4 6 -0.000006314 -0.000034300 -0.000084449 5 6 -0.000011113 0.000009031 0.000230058 6 6 -0.000096269 0.000071415 0.000355265 7 1 -0.000009571 0.000009885 0.000019958 8 1 -0.000012967 0.000007209 -0.000027474 9 6 0.000054237 -0.000063615 -0.000243684 10 1 0.000003791 -0.000003651 0.000032268 11 1 0.000005279 0.000003507 0.000055215 12 8 -0.000080677 -0.000205660 -0.000468516 13 16 0.000656724 -0.000003695 0.000202694 14 8 -0.000286277 0.000379937 0.000721653 15 1 0.000013417 -0.000001817 -0.000027793 16 1 0.000004280 -0.000006394 -0.000022182 17 6 0.000002755 -0.000184318 -0.000373551 18 1 -0.000013415 -0.000047349 -0.000056510 19 1 -0.000008639 0.000018731 -0.000057413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721653 RMS 0.000191100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028057285 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10638 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973844 -1.069816 -0.197722 2 6 0 -1.693154 -1.558420 0.068963 3 6 0 -0.633829 -0.666293 0.295760 4 6 0 -0.872181 0.722540 0.251798 5 6 0 -2.157785 1.203828 -0.020003 6 6 0 -3.207706 0.309056 -0.241874 7 1 0 -3.793603 -1.765472 -0.373143 8 1 0 -1.518755 -2.632061 0.103266 9 6 0 0.292648 1.653001 0.441187 10 1 0 -2.340662 2.276906 -0.063743 11 1 0 -4.207189 0.685202 -0.453077 12 8 0 1.333973 1.290267 -0.472578 13 16 0 1.970615 -0.271049 -0.464000 14 8 0 3.195688 -0.304015 0.333579 15 1 0 0.683961 1.636558 1.476227 16 1 0 0.071371 2.701158 0.155301 17 6 0 0.735434 -1.156240 0.580031 18 1 0 0.992095 -1.020144 1.651938 19 1 0 0.854049 -2.240246 0.401196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425289 1.403389 0.000000 4 C 2.798499 2.431091 1.409823 0.000000 5 C 2.422188 2.802465 2.433003 1.399390 0.000000 6 C 1.399260 2.424449 2.804496 2.422676 1.397203 7 H 1.089364 2.156435 3.411715 3.887861 3.408424 8 H 2.156035 1.088254 2.164346 3.419571 3.890707 9 C 4.300222 3.794099 2.501726 1.502814 2.533589 10 H 3.408727 3.891864 3.421248 2.161494 1.089428 11 H 2.160192 3.409799 3.893096 3.408888 2.157911 12 O 4.919637 4.191871 2.879360 2.390429 3.522027 13 S 5.015637 3.919768 2.741639 3.095331 4.406369 14 O 6.239540 5.054140 3.846800 4.196196 5.572997 15 H 4.848309 4.223618 2.903995 2.180878 3.240599 16 H 4.859857 4.611400 3.443365 2.194204 2.691072 17 C 3.790925 2.514156 1.481802 2.494388 3.781624 18 H 4.376344 3.163245 2.146639 2.910819 4.202760 19 H 4.047391 2.657726 2.168462 3.432243 4.594584 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409083 2.480499 0.000000 9 C 3.811199 5.389484 4.664453 0.000000 10 H 2.157761 4.306691 4.980098 2.752913 0.000000 11 H 1.088604 2.486613 4.305975 4.688803 2.483753 12 O 4.652187 5.969880 4.884087 1.432097 3.826688 13 S 5.215446 5.955482 4.251102 2.708673 5.023882 14 O 6.458363 7.175340 5.262966 3.502733 6.121290 15 H 4.456366 5.919675 4.995806 1.106663 3.453968 16 H 4.078265 5.930267 5.565468 1.108750 2.458835 17 C 4.286137 4.668177 2.736187 2.847309 4.654385 18 H 4.794959 5.249702 3.361700 3.016762 4.992131 19 H 4.838422 4.735576 2.423320 3.933719 5.552207 11 12 13 14 15 11 H 0.000000 12 O 5.574133 0.000000 13 S 6.251384 1.686148 0.000000 14 O 7.509991 2.580234 1.462198 0.000000 15 H 5.343279 2.083332 3.009805 3.373462 0.000000 16 H 4.768677 1.994746 3.581156 4.338688 1.803742 17 C 5.374731 2.729768 1.843702 2.615316 2.933519 18 H 5.862751 3.157286 2.448641 2.665846 2.680278 19 H 5.907974 3.668560 2.423432 3.039216 4.026690 16 17 18 19 16 H 0.000000 17 C 3.937117 0.000000 18 H 4.115307 1.110577 0.000000 19 H 5.009045 1.105044 1.752730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957992 0.6951163 0.5715308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614718633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 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) = -0.784262426052E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 -0.000086643 0.000064327 0.000138240 2 6 -0.000096720 0.000021962 -0.000149682 3 6 -0.000009107 -0.000038127 -0.000220571 4 6 -0.000005783 -0.000031169 -0.000079271 5 6 -0.000004563 0.000005878 0.000211064 6 6 -0.000083053 0.000063510 0.000326810 7 1 -0.000008099 0.000009073 0.000018491 8 1 -0.000012273 0.000007276 -0.000025105 9 6 0.000049714 -0.000057506 -0.000226772 10 1 0.000004294 -0.000004057 0.000029602 11 1 0.000006853 0.000002395 0.000050941 12 8 -0.000066808 -0.000189955 -0.000424644 13 16 0.000601032 -0.000001812 0.000201823 14 8 -0.000288972 0.000349786 0.000649782 15 1 0.000011971 -0.000001119 -0.000025849 16 1 0.000003898 -0.000006018 -0.000021065 17 6 0.000005309 -0.000171390 -0.000344830 18 1 -0.000013026 -0.000044233 -0.000056060 19 1 -0.000008024 0.000021179 -0.000052903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649782 RMS 0.000175420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 11 Maximum DWI gradient std dev = 0.031064789 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37565 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977576 -1.067705 -0.193021 2 6 0 -1.695651 -1.558110 0.063950 3 6 0 -0.634024 -0.667786 0.287993 4 6 0 -0.871477 0.721264 0.249174 5 6 0 -2.158512 1.204474 -0.012805 6 6 0 -3.210730 0.311507 -0.230506 7 1 0 -3.798929 -1.762126 -0.365813 8 1 0 -1.522007 -2.632026 0.093343 9 6 0 0.294461 1.651289 0.433354 10 1 0 -2.340653 2.277859 -0.051898 11 1 0 -4.211337 0.689191 -0.433423 12 8 0 1.332029 1.285777 -0.483735 13 16 0 1.977274 -0.271061 -0.462555 14 8 0 3.191274 -0.295004 0.352540 15 1 0 0.689324 1.636415 1.467061 16 1 0 0.072812 2.699061 0.146406 17 6 0 0.734782 -1.161984 0.567648 18 1 0 0.989373 -1.037309 1.641654 19 1 0 0.851270 -2.244461 0.377997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403541 0.000000 4 C 2.798500 2.430867 1.409734 0.000000 5 C 2.422012 2.802143 2.433085 1.399495 0.000000 6 C 1.399283 2.424384 2.804866 2.422829 1.397121 7 H 1.089357 2.156408 3.411989 3.887854 3.408270 8 H 2.155873 1.088261 2.164403 3.419360 3.890391 9 C 4.300175 3.794371 2.502264 1.502758 2.532939 10 H 3.408576 3.891543 3.421248 2.161507 1.089430 11 H 2.160242 3.409754 3.893456 3.409052 2.157899 12 O 4.918952 4.189809 2.877036 2.389826 3.523104 13 S 5.025717 3.927351 2.745832 3.099460 4.414092 14 O 6.240947 5.055766 3.843961 4.189205 5.567956 15 H 4.849154 4.226324 2.907024 2.181020 3.238324 16 H 4.858870 4.610615 3.443157 2.194067 2.690344 17 C 3.790661 2.513491 1.481913 2.495620 3.782619 18 H 4.370771 3.157489 2.145777 2.914505 4.203809 19 H 4.046095 2.656410 2.167972 3.432197 4.594200 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408966 2.480308 0.000000 9 C 3.810787 5.389427 4.664971 0.000000 10 H 2.157655 4.306576 4.979784 2.751706 0.000000 11 H 1.088593 2.486687 4.305864 4.688193 2.483724 12 O 4.652955 5.969117 4.881364 1.432200 3.828747 13 S 5.225766 5.966336 4.257716 2.707386 5.030918 14 O 6.457048 7.178539 5.267245 3.490862 6.114362 15 H 4.455057 5.920635 4.999667 1.106656 3.449557 16 H 4.077270 5.929161 5.564778 1.108735 2.457957 17 C 4.286641 4.667554 2.734791 2.850688 4.655606 18 H 4.792197 5.242434 3.353716 3.028441 4.994751 19 H 4.837675 4.733947 2.421503 3.935730 5.551988 11 12 13 14 15 11 H 0.000000 12 O 5.575603 0.000000 13 S 6.262735 1.685388 0.000000 14 O 7.508997 2.579732 1.462446 0.000000 15 H 5.340931 2.083655 3.003447 3.351462 0.000000 16 H 4.767569 1.995013 3.580424 4.328016 1.803727 17 C 5.375229 2.730136 1.843597 2.613863 2.939736 18 H 5.859533 3.167241 2.447607 2.657292 2.696166 19 H 5.907175 3.665554 2.422544 3.045759 4.034041 16 17 18 19 16 H 0.000000 17 C 3.939965 0.000000 18 H 4.127507 1.110787 0.000000 19 H 5.009795 1.105121 1.753030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999797 0.6943219 0.5709788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592049609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 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) = -0.785139086387E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 -0.000074288 0.000058017 0.000127951 2 6 -0.000089458 0.000021412 -0.000134997 3 6 -0.000007356 -0.000034529 -0.000200821 4 6 -0.000005745 -0.000028036 -0.000074391 5 6 0.000001158 0.000002804 0.000191487 6 6 -0.000070818 0.000055873 0.000298355 7 1 -0.000006664 0.000008272 0.000017145 8 1 -0.000011590 0.000007291 -0.000022685 9 6 0.000044875 -0.000051536 -0.000209355 10 1 0.000004704 -0.000004403 0.000026857 11 1 0.000008323 0.000001329 0.000046668 12 8 -0.000053390 -0.000173511 -0.000381035 13 16 0.000547252 0.000000433 0.000200004 14 8 -0.000288679 0.000318430 0.000578936 15 1 0.000010510 -0.000000509 -0.000023828 16 1 0.000003502 -0.000005648 -0.000019828 17 6 0.000007750 -0.000158409 -0.000316344 18 1 -0.000012668 -0.000041069 -0.000055794 19 1 -0.000007420 0.000023789 -0.000048324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578936 RMS 0.000159940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 15 Maximum DWI gradient std dev = 0.034720209 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64493 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981220 -1.065624 -0.188236 2 6 0 -1.698123 -1.557799 0.059002 3 6 0 -0.634189 -0.669277 0.280203 4 6 0 -0.870699 0.719976 0.246470 5 6 0 -2.159107 1.205075 -0.005650 6 6 0 -3.213606 0.313904 -0.219106 7 1 0 -3.804161 -1.758816 -0.358343 8 1 0 -1.525275 -2.631972 0.083531 9 6 0 0.296275 1.649636 0.425415 10 1 0 -2.340478 2.278752 -0.040130 11 1 0 -4.215277 0.693103 -0.413722 12 8 0 1.330266 1.281316 -0.494737 13 16 0 1.983843 -0.271037 -0.461033 14 8 0 3.186457 -0.285993 0.371414 15 1 0 0.694537 1.636509 1.457839 16 1 0 0.074218 2.696967 0.137226 17 6 0 0.734147 -1.167776 0.555109 18 1 0 0.986640 -1.054796 1.631117 19 1 0 0.848497 -2.248558 0.354373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425919 1.403694 0.000000 4 C 2.798507 2.430644 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805235 2.422987 1.397038 7 H 1.089350 2.156382 3.412267 3.887854 3.408114 8 H 2.155709 1.088268 2.164460 3.419149 3.890068 9 C 4.300138 3.794670 2.502839 1.502704 2.532263 10 H 3.408422 3.891216 3.421243 2.161520 1.089434 11 H 2.160291 3.409705 3.893816 3.409219 2.157886 12 O 4.918434 4.187880 2.874791 2.389297 3.524308 13 S 5.035637 3.934852 2.749930 3.103398 4.421574 14 O 6.241897 5.057095 3.840906 4.181878 5.562421 15 H 4.849978 4.229086 2.910153 2.181150 3.235927 16 H 4.857852 4.609810 3.442947 2.193923 2.689591 17 C 3.790376 2.512802 1.482031 2.496877 3.783621 18 H 4.365098 3.151589 2.144920 2.918352 4.204968 19 H 4.044811 2.655121 2.167484 3.432124 4.593787 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408847 2.480117 0.000000 9 C 3.810361 5.389379 4.665522 0.000000 10 H 2.157547 4.306458 4.979464 2.750452 0.000000 11 H 1.088583 2.486762 4.305751 4.687559 2.483692 12 O 4.653883 5.968530 4.878763 1.432297 3.830915 13 S 5.235853 5.977041 4.264325 2.706041 5.037691 14 O 6.455184 7.181261 5.271329 3.478898 6.106906 15 H 4.453651 5.921574 5.003621 1.106655 3.444953 16 H 4.076242 5.928020 5.564069 1.108723 2.457054 17 C 4.287136 4.666901 2.733358 2.854183 4.656842 18 H 4.789440 5.235014 3.345478 3.040440 4.997532 19 H 4.836917 4.732340 2.419743 3.937755 5.551732 11 12 13 14 15 11 H 0.000000 12 O 5.577240 0.000000 13 S 6.273826 1.684666 0.000000 14 O 7.507379 2.579171 1.462694 0.000000 15 H 5.338448 2.083955 2.997184 3.329565 0.000000 16 H 4.766423 1.995270 3.579614 4.317283 1.803715 17 C 5.375713 2.730491 1.843481 2.612491 2.946269 18 H 5.856318 3.177224 2.446586 2.648982 2.712651 19 H 5.906365 3.662390 2.421670 3.052541 4.041669 16 17 18 19 16 H 0.000000 17 C 3.942889 0.000000 18 H 4.140043 1.110995 0.000000 19 H 5.010477 1.105198 1.753347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038657 0.6935768 0.5704685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581957319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 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) = -0.785933550194E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 -0.000062598 0.000051667 0.000118017 2 6 -0.000082480 0.000020838 -0.000120263 3 6 -0.000005793 -0.000031081 -0.000181315 4 6 -0.000006166 -0.000024897 -0.000069588 5 6 0.000006070 -0.000000117 0.000171692 6 6 -0.000059489 0.000048557 0.000269933 7 1 -0.000005262 0.000007486 0.000015869 8 1 -0.000010907 0.000007252 -0.000020254 9 6 0.000039854 -0.000045745 -0.000191480 10 1 0.000005023 -0.000004689 0.000024082 11 1 0.000009683 0.000000319 0.000042396 12 8 -0.000040767 -0.000156687 -0.000338200 13 16 0.000495220 0.000002739 0.000197242 14 8 -0.000285485 0.000286317 0.000509313 15 1 0.000009070 0.000000012 -0.000021758 16 1 0.000003103 -0.000005288 -0.000018474 17 6 0.000010092 -0.000145390 -0.000287886 18 1 -0.000012335 -0.000037836 -0.000055682 19 1 -0.000006833 0.000026545 -0.000043646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509313 RMS 0.000144712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039203248 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91420 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984782 -1.063578 -0.183343 2 6 0 -1.700573 -1.557487 0.054139 3 6 0 -0.634325 -0.670763 0.272382 4 6 0 -0.869849 0.718678 0.243671 5 6 0 -2.159573 1.205628 0.001441 6 6 0 -3.216335 0.316243 -0.207677 7 1 0 -3.809306 -1.755548 -0.350686 8 1 0 -1.528562 -2.631902 0.073862 9 6 0 0.298082 1.648046 0.417374 10 1 0 -2.340137 2.279581 -0.028475 11 1 0 -4.219010 0.696929 -0.393980 12 8 0 1.328697 1.276902 -0.505567 13 16 0 1.990324 -0.270970 -0.459434 14 8 0 3.181241 -0.277011 0.390201 15 1 0 0.699578 1.636843 1.448574 16 1 0 0.075578 2.694880 0.127765 17 6 0 0.733527 -1.173612 0.542393 18 1 0 0.983899 -1.072626 1.620302 19 1 0 0.845729 -2.252523 0.330285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426239 1.403849 0.000000 4 C 2.798521 2.430422 1.409554 0.000000 5 C 2.421655 2.801475 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805604 2.423152 1.396955 7 H 1.089342 2.156355 3.412547 3.887861 3.407958 8 H 2.155544 1.088276 2.164518 3.418937 3.889737 9 C 4.300112 3.794997 2.503453 1.502651 2.531561 10 H 3.408264 3.890882 3.421234 2.161534 1.089438 11 H 2.160341 3.409653 3.894174 3.409392 2.157873 12 O 4.918107 4.186109 2.872640 2.388845 3.525644 13 S 5.045408 3.942284 2.753938 3.107146 4.428814 14 O 6.242393 5.058128 3.837638 4.174230 5.556405 15 H 4.850767 4.231893 2.913378 2.181266 3.233401 16 H 4.856809 4.608986 3.442736 2.193773 2.688815 17 C 3.790069 2.512090 1.482155 2.498162 3.784632 18 H 4.359317 3.145527 2.144068 2.922373 4.206253 19 H 4.043540 2.653862 2.166998 3.432018 4.593341 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408724 2.479926 0.000000 9 C 3.809923 5.389342 4.666110 0.000000 10 H 2.157437 4.306338 4.979136 2.749149 0.000000 11 H 1.088572 2.486840 4.305636 4.686901 2.483656 12 O 4.654989 5.968151 4.876313 1.432388 3.833188 13 S 5.245713 5.987613 4.270945 2.704644 5.044198 14 O 6.452781 7.183504 5.275208 3.466870 6.098940 15 H 4.452137 5.922473 5.007657 1.106661 3.440153 16 H 4.075184 5.926850 5.563342 1.108713 2.456127 17 C 4.287620 4.666217 2.731882 2.857795 4.658095 18 H 4.786693 5.227427 3.336956 3.052775 5.000497 19 H 4.836148 4.730757 2.418045 3.939789 5.551434 11 12 13 14 15 11 H 0.000000 12 O 5.579057 0.000000 13 S 6.284660 1.683980 0.000000 14 O 7.505146 2.578558 1.462941 0.000000 15 H 5.335818 2.084230 2.991032 3.307816 0.000000 16 H 4.765240 1.995515 3.578732 4.306524 1.803705 17 C 5.376183 2.730837 1.843355 2.611198 2.953130 18 H 5.853112 3.187238 2.445577 2.640921 2.729754 19 H 5.905541 3.659064 2.420807 3.059551 4.049581 16 17 18 19 16 H 0.000000 17 C 3.945890 0.000000 18 H 4.152929 1.111203 0.000000 19 H 5.011082 1.105273 1.753680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074509 0.6928794 0.5699976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582586409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 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) = -0.786646709123E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 -0.000051497 0.000045350 0.000108170 2 6 -0.000075708 0.000020253 -0.000105686 3 6 -0.000004397 -0.000027787 -0.000161997 4 6 -0.000006996 -0.000021735 -0.000064672 5 6 0.000010200 -0.000002843 0.000151978 6 6 -0.000049023 0.000041610 0.000241632 7 1 -0.000003889 0.000006719 0.000014620 8 1 -0.000010217 0.000007171 -0.000017840 9 6 0.000034767 -0.000040174 -0.000173233 10 1 0.000005252 -0.000004917 0.000021316 11 1 0.000010929 -0.000000630 0.000038139 12 8 -0.000029202 -0.000139793 -0.000296539 13 16 0.000444888 0.000004825 0.000193591 14 8 -0.000279556 0.000253892 0.000441078 15 1 0.000007676 0.000000441 -0.000019669 16 1 0.000002715 -0.000004943 -0.000017011 17 6 0.000012345 -0.000132359 -0.000259332 18 1 -0.000012023 -0.000034517 -0.000055708 19 1 -0.000006263 0.000029437 -0.000038838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444888 RMS 0.000129798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044785526 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18347 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988263 -1.061571 -0.178325 2 6 0 -1.703002 -1.557178 0.049376 3 6 0 -0.634435 -0.672244 0.264529 4 6 0 -0.868930 0.717371 0.240767 5 6 0 -2.159911 1.206131 0.008450 6 6 0 -3.218920 0.318519 -0.196226 7 1 0 -3.814368 -1.752330 -0.342807 8 1 0 -1.531870 -2.631818 0.064369 9 6 0 0.299874 1.646522 0.409234 10 1 0 -2.339634 2.280346 -0.016966 11 1 0 -4.222539 0.700666 -0.374208 12 8 0 1.327331 1.272553 -0.516212 13 16 0 1.996722 -0.270853 -0.457757 14 8 0 3.175627 -0.268085 0.408896 15 1 0 0.704427 1.637420 1.439273 16 1 0 0.076882 2.692802 0.118029 17 6 0 0.732924 -1.179491 0.529482 18 1 0 0.981149 -1.090816 1.609181 19 1 0 0.842965 -2.256341 0.305697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426562 1.404007 0.000000 4 C 2.798543 2.430201 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805971 2.423323 1.396871 7 H 1.089335 2.156329 3.412831 3.887876 3.407800 8 H 2.155378 1.088284 2.164575 3.418724 3.889398 9 C 4.300098 3.795353 2.504106 1.502600 2.530833 10 H 3.408103 3.890539 3.421218 2.161547 1.089442 11 H 2.160390 3.409597 3.894530 3.409570 2.157860 12 O 4.917993 4.184517 2.870595 2.388474 3.527114 13 S 5.055037 3.949655 2.757861 3.110705 4.435812 14 O 6.242435 5.058857 3.834156 4.166273 5.549922 15 H 4.851508 4.234735 2.916696 2.181366 3.230742 16 H 4.855745 4.608148 3.442523 2.193616 2.688018 17 C 3.789740 2.511351 1.482285 2.499476 3.785652 18 H 4.353420 3.139292 2.143222 2.926584 4.207679 19 H 4.042285 2.652636 2.166511 3.431875 4.592857 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408597 2.479735 0.000000 9 C 3.809473 5.389318 4.666735 0.000000 10 H 2.157323 4.306215 4.978800 2.747796 0.000000 11 H 1.088561 2.486921 4.305519 4.686219 2.483615 12 O 4.656283 5.968002 4.874035 1.432470 3.835561 13 S 5.255347 5.998062 4.277585 2.703200 5.050435 14 O 6.449846 7.185267 5.278870 3.454804 6.090481 15 H 4.450506 5.923319 5.011764 1.106673 3.435156 16 H 4.074099 5.925655 5.562602 1.108705 2.455177 17 C 4.288095 4.665500 2.730362 2.861528 4.659366 18 H 4.783963 5.219659 3.328122 3.065457 5.003667 19 H 4.835364 4.729200 2.416416 3.941828 5.551088 11 12 13 14 15 11 H 0.000000 12 O 5.581064 0.000000 13 S 6.295239 1.683331 0.000000 14 O 7.502306 2.577904 1.463186 0.000000 15 H 5.333031 2.084480 2.985004 3.286252 0.000000 16 H 4.764024 1.995743 3.577788 4.295774 1.803699 17 C 5.376640 2.731174 1.843217 2.609981 2.960323 18 H 5.849924 3.197288 2.444578 2.633117 2.747492 19 H 5.904701 3.655576 2.419954 3.066777 4.057777 16 17 18 19 16 H 0.000000 17 C 3.948967 0.000000 18 H 4.166173 1.111408 0.000000 19 H 5.011598 1.105348 1.754028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107289 0.6922284 0.5695642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592457511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 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) = -0.787279693234E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040928 0.000039128 0.000098224 2 6 -0.000069115 0.000019668 -0.000091458 3 6 -0.000003133 -0.000024625 -0.000142843 4 6 -0.000008171 -0.000018577 -0.000059501 5 6 0.000013558 -0.000005336 0.000132589 6 6 -0.000039384 0.000035083 0.000213554 7 1 -0.000002544 0.000005978 0.000013361 8 1 -0.000009519 0.000007050 -0.000015483 9 6 0.000029704 -0.000034870 -0.000154705 10 1 0.000005393 -0.000005088 0.000018593 11 1 0.000012058 -0.000001513 0.000033911 12 8 -0.000018876 -0.000123102 -0.000256378 13 16 0.000396229 0.000006476 0.000189081 14 8 -0.000271033 0.000221573 0.000374420 15 1 0.000006351 0.000000778 -0.000017587 16 1 0.000002347 -0.000004616 -0.000015450 17 6 0.000014504 -0.000119355 -0.000230595 18 1 -0.000011731 -0.000031099 -0.000055852 19 1 -0.000005710 0.000032447 -0.000033880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396229 RMS 0.000115268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051851565 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45275 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991665 -1.059608 -0.173166 2 6 0 -1.705412 -1.556873 0.044729 3 6 0 -0.634518 -0.673718 0.256642 4 6 0 -0.867946 0.716056 0.237751 5 6 0 -2.160125 1.206585 0.015362 6 6 0 -3.221362 0.320730 -0.184757 7 1 0 -3.819345 -1.749168 -0.334680 8 1 0 -1.535198 -2.631722 0.055077 9 6 0 0.301646 1.645069 0.401000 10 1 0 -2.338972 2.281046 -0.005629 11 1 0 -4.225864 0.704308 -0.354418 12 8 0 1.326172 1.268280 -0.526662 13 16 0 2.003036 -0.270680 -0.456003 14 8 0 3.169620 -0.259238 0.427499 15 1 0 0.709070 1.638239 1.429945 16 1 0 0.078123 2.690737 0.108024 17 6 0 0.732336 -1.185408 0.516363 18 1 0 0.978393 -1.109379 1.597732 19 1 0 0.840206 -2.259992 0.280583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426889 1.404167 0.000000 4 C 2.798575 2.429982 1.409367 0.000000 5 C 2.421287 2.800772 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806336 2.423502 1.396786 7 H 1.089327 2.156303 3.413119 3.887900 3.407641 8 H 2.155211 1.088293 2.164633 3.418511 3.889050 9 C 4.300099 3.795741 2.504798 1.502552 2.530080 10 H 3.407939 3.890188 3.421196 2.161561 1.089447 11 H 2.160440 3.409536 3.894884 3.409754 2.157846 12 O 4.918103 4.183118 2.868663 2.388186 3.528720 13 S 5.064528 3.956969 2.761701 3.114078 4.442567 14 O 6.242021 5.059279 3.830463 4.158021 5.542984 15 H 4.852194 4.237604 2.920105 2.181451 3.227949 16 H 4.854663 4.607298 3.442310 2.193454 2.687201 17 C 3.789388 2.510585 1.482421 2.500818 3.786682 18 H 4.347403 3.132870 2.142382 2.930994 4.209260 19 H 4.041045 2.651448 2.166022 3.431688 4.592329 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408467 2.479544 0.000000 9 C 3.809012 5.389308 4.667398 0.000000 10 H 2.157206 4.306090 4.978457 2.746394 0.000000 11 H 1.088550 2.487005 4.305400 4.685514 2.483570 12 O 4.657770 5.968098 4.871948 1.432543 3.838028 13 S 5.264758 6.008391 4.284253 2.701717 5.056400 14 O 6.446384 7.186546 5.282300 3.442726 6.081549 15 H 4.448752 5.924101 5.015932 1.106692 3.429962 16 H 4.072991 5.924441 5.561850 1.108701 2.454203 17 C 4.288560 4.664751 2.728795 2.865380 4.660656 18 H 4.781257 5.211702 3.318954 3.078496 5.007061 19 H 4.834564 4.727675 2.414867 3.943863 5.550687 11 12 13 14 15 11 H 0.000000 12 O 5.583264 0.000000 13 S 6.305562 1.682717 0.000000 14 O 7.498867 2.577214 1.463429 0.000000 15 H 5.330081 2.084705 2.979114 3.264907 0.000000 16 H 4.762779 1.995955 3.576787 4.285063 1.803696 17 C 5.377084 2.731506 1.843068 2.608839 2.967854 18 H 5.846763 3.207376 2.443591 2.625578 2.765880 19 H 5.903844 3.651919 2.419110 3.074211 4.066256 16 17 18 19 16 H 0.000000 17 C 3.952118 0.000000 18 H 4.179784 1.111613 0.000000 19 H 5.012012 1.105423 1.754391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136932 0.6916231 0.5691668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610430576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 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) = -0.787833875041E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030884 0.000033073 0.000088038 2 6 -0.000062660 0.000019097 -0.000077741 3 6 -0.000001984 -0.000021617 -0.000123863 4 6 -0.000009647 -0.000015419 -0.000054001 5 6 0.000016193 -0.000007571 0.000113740 6 6 -0.000030557 0.000028992 0.000185809 7 1 -0.000001230 0.000005269 0.000012068 8 1 -0.000008809 0.000006897 -0.000013208 9 6 0.000024750 -0.000029868 -0.000136007 10 1 0.000005451 -0.000005206 0.000015948 11 1 0.000013066 -0.000002327 0.000029730 12 8 -0.000009915 -0.000106846 -0.000217953 13 16 0.000349270 0.000007532 0.000183750 14 8 -0.000260089 0.000189743 0.000309521 15 1 0.000005107 0.000001021 -0.000015537 16 1 0.000002006 -0.000004314 -0.000013802 17 6 0.000016564 -0.000106439 -0.000201635 18 1 -0.000011457 -0.000027575 -0.000056097 19 1 -0.000005175 0.000035559 -0.000028759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349270 RMS 0.000101201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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 21 Maximum DWI gradient std dev = 0.060978872 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72202 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994985 -1.057693 -0.167857 2 6 0 -1.707800 -1.556573 0.040210 3 6 0 -0.634575 -0.675181 0.248723 4 6 0 -0.866898 0.714736 0.234621 5 6 0 -2.160217 1.206988 0.022166 6 6 0 -3.223661 0.322873 -0.173276 7 1 0 -3.824236 -1.746070 -0.326284 8 1 0 -1.538541 -2.631617 0.046011 9 6 0 0.303394 1.643691 0.392677 10 1 0 -2.338156 2.281683 0.005516 11 1 0 -4.228985 0.707852 -0.334625 12 8 0 1.325225 1.264096 -0.536911 13 16 0 2.009267 -0.270449 -0.454170 14 8 0 3.163223 -0.250492 0.446005 15 1 0 0.713499 1.639305 1.420597 16 1 0 0.079295 2.688688 0.097757 17 6 0 0.731764 -1.191358 0.503025 18 1 0 0.975634 -1.128323 1.585931 19 1 0 0.837452 -2.263459 0.254920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427219 1.404329 0.000000 4 C 2.798615 2.429764 1.409270 0.000000 5 C 2.421101 2.800407 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806700 2.423689 1.396700 7 H 1.089320 2.156277 3.413410 3.887933 3.407481 8 H 2.155042 1.088302 2.164691 3.418297 3.888694 9 C 4.300114 3.796159 2.505530 1.502506 2.529302 10 H 3.407772 3.889828 3.421167 2.161576 1.089453 11 H 2.160490 3.409472 3.895235 3.409944 2.157832 12 O 4.918447 4.181923 2.866851 2.387983 3.530458 13 S 5.073881 3.964229 2.765460 3.117266 4.449080 14 O 6.241148 5.059385 3.826559 4.149485 5.535603 15 H 4.852818 4.240494 2.923600 2.181519 3.225020 16 H 4.853568 4.606437 3.442095 2.193286 2.686366 17 C 3.789012 2.509791 1.482562 2.502190 3.787723 18 H 4.341264 3.126254 2.141550 2.935614 4.211010 19 H 4.039825 2.650301 2.165532 3.431452 4.591753 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408332 2.479354 0.000000 9 C 3.808541 5.389314 4.668101 0.000000 10 H 2.157086 4.305962 4.978106 2.744944 0.000000 11 H 1.088539 2.487091 4.305279 4.684786 2.483520 12 O 4.659452 5.968451 4.870065 1.432607 3.840582 13 S 5.273942 6.018601 4.290948 2.700201 5.062092 14 O 6.442402 7.187333 5.285483 3.430655 6.072159 15 H 4.446870 5.924811 5.020154 1.106718 3.424573 16 H 4.071862 5.923212 5.561090 1.108700 2.453209 17 C 4.289017 4.663967 2.727177 2.869352 4.661967 18 H 4.778583 5.203549 3.309430 3.091897 5.010694 19 H 4.833747 4.726185 2.413406 3.945886 5.550226 11 12 13 14 15 11 H 0.000000 12 O 5.585658 0.000000 13 S 6.315627 1.682138 0.000000 14 O 7.494835 2.576498 1.463670 0.000000 15 H 5.326965 2.084905 2.973369 3.243811 0.000000 16 H 4.761507 1.996148 3.575738 4.274420 1.803698 17 C 5.377517 2.731834 1.842908 2.607771 2.975722 18 H 5.843640 3.217505 2.442613 2.618313 2.784926 19 H 5.902968 3.648090 2.418274 3.081843 4.075013 16 17 18 19 16 H 0.000000 17 C 3.955340 0.000000 18 H 4.193764 1.111815 0.000000 19 H 5.012311 1.105498 1.754770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163376 0.6910631 0.5688045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635672288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 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) = -0.788310865732E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021373 0.000027250 0.000077530 2 6 -0.000056333 0.000018547 -0.000064678 3 6 -0.000000936 -0.000018779 -0.000105105 4 6 -0.000011374 -0.000012277 -0.000048137 5 6 0.000018149 -0.000009533 0.000095610 6 6 -0.000022530 0.000023352 0.000158517 7 1 0.000000048 0.000004598 0.000010727 8 1 -0.000008091 0.000006719 -0.000011036 9 6 0.000019970 -0.000025208 -0.000117244 10 1 0.000005431 -0.000005276 0.000013406 11 1 0.000013952 -0.000003069 0.000025614 12 8 -0.000002386 -0.000091214 -0.000181452 13 16 0.000304060 0.000007890 0.000177649 14 8 -0.000246898 0.000158739 0.000246563 15 1 0.000003954 0.000001172 -0.000013537 16 1 0.000001698 -0.000004040 -0.000012080 17 6 0.000018521 -0.000093677 -0.000172454 18 1 -0.000011202 -0.000023942 -0.000056429 19 1 -0.000004661 0.000038749 -0.000023465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304060 RMS 0.000087695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073059969 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99129 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998222 -1.055829 -0.162391 2 6 0 -1.710164 -1.556281 0.035832 3 6 0 -0.634607 -0.676633 0.240775 4 6 0 -0.865791 0.713412 0.231375 5 6 0 -2.160191 1.207342 0.028853 6 6 0 -3.225817 0.324946 -0.161791 7 1 0 -3.829035 -1.743040 -0.317607 8 1 0 -1.541895 -2.631504 0.037191 9 6 0 0.305113 1.642391 0.384268 10 1 0 -2.337191 2.282256 0.016452 11 1 0 -4.231901 0.711294 -0.314843 12 8 0 1.324489 1.260010 -0.546956 13 16 0 2.015414 -0.270157 -0.452259 14 8 0 3.156440 -0.241868 0.464411 15 1 0 0.717707 1.640617 1.411235 16 1 0 0.080393 2.686658 0.087235 17 6 0 0.731209 -1.197335 0.489459 18 1 0 0.972876 -1.147654 1.573758 19 1 0 0.834702 -2.266720 0.228693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423896 2.807061 2.423883 1.396613 7 H 1.089312 2.156250 3.413706 3.887975 3.407320 8 H 2.154871 1.088312 2.164750 3.418083 3.888329 9 C 4.300145 3.796610 2.506299 1.502463 2.528500 10 H 3.407603 3.889460 3.421131 2.161592 1.089459 11 H 2.160540 3.409403 3.895585 3.410140 2.157817 12 O 4.919027 4.180938 2.865163 2.387863 3.532325 13 S 5.083094 3.971432 2.769138 3.120273 4.455350 14 O 6.239813 5.059169 3.822442 4.140677 5.527792 15 H 4.853375 4.243400 2.927179 2.181569 3.221956 16 H 4.852463 4.605569 3.441878 2.193112 2.685517 17 C 3.788612 2.508968 1.482709 2.503592 3.788776 18 H 4.335004 3.119438 2.140725 2.940452 4.212938 19 H 4.038627 2.649200 2.165038 3.431162 4.591125 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408194 2.479165 0.000000 9 C 3.808058 5.389337 4.668842 0.000000 10 H 2.156962 4.305833 4.977747 2.743444 0.000000 11 H 1.088528 2.487180 4.305155 4.684036 2.483466 12 O 4.661328 5.969063 4.868394 1.432662 3.843217 13 S 5.282898 6.028689 4.297670 2.698656 5.067511 14 O 6.437904 7.187623 5.288405 3.418613 6.062330 15 H 4.444860 5.925444 5.024423 1.106751 3.418994 16 H 4.070715 5.921972 5.560321 1.108702 2.452196 17 C 4.289466 4.663151 2.725507 2.873442 4.663300 18 H 4.775951 5.195199 3.299534 3.105663 5.014582 19 H 4.832911 4.724736 2.412044 3.947887 5.549697 11 12 13 14 15 11 H 0.000000 12 O 5.588240 0.000000 13 S 6.325430 1.681593 0.000000 14 O 7.490215 2.575761 1.463907 0.000000 15 H 5.323683 2.085080 2.967779 3.222987 0.000000 16 H 4.760211 1.996320 3.574648 4.263870 1.803703 17 C 5.377939 2.732156 1.842735 2.606777 2.983928 18 H 5.840565 3.227678 2.441645 2.611331 2.804636 19 H 5.902073 3.644083 2.417444 3.089669 4.084040 16 17 18 19 16 H 0.000000 17 C 3.958629 0.000000 18 H 4.208114 1.112014 0.000000 19 H 5.012478 1.105574 1.755164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186566 0.6905483 0.5684768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667613832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 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) = -0.788712508790E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012405 0.000021706 0.000066678 2 6 -0.000050152 0.000018024 -0.000052385 3 6 0.000000021 -0.000016120 -0.000086611 4 6 -0.000013298 -0.000009175 -0.000041903 5 6 0.000019464 -0.000011218 0.000078325 6 6 -0.000015299 0.000018175 0.000131787 7 1 0.000001283 0.000003968 0.000009320 8 1 -0.000007365 0.000006520 -0.000008992 9 6 0.000015423 -0.000020924 -0.000098541 10 1 0.000005341 -0.000005303 0.000010977 11 1 0.000014714 -0.000003738 0.000021607 12 8 0.000003717 -0.000076399 -0.000146986 13 16 0.000260600 0.000007528 0.000170815 14 8 -0.000231620 0.000128855 0.000185753 15 1 0.000002897 0.000001227 -0.000011602 16 1 0.000001428 -0.000003795 -0.000010296 17 6 0.000020387 -0.000081129 -0.000143115 18 1 -0.000010970 -0.000020197 -0.000056831 19 1 -0.000004165 0.000041994 -0.000017999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260600 RMS 0.000074870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 29 Maximum DWI gradient std dev = 0.089559166 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 14.26057 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26057 2 -0.07510 -13.99129 3 -0.07506 -13.72202 4 -0.07500 -13.45275 5 -0.07494 -13.18347 6 -0.07487 -12.91420 7 -0.07479 -12.64493 8 -0.07470 -12.37565 9 -0.07460 -12.10638 10 -0.07450 -11.83711 11 -0.07439 -11.56783 12 -0.07426 -11.29856 13 -0.07414 -11.02929 14 -0.07400 -10.76002 15 -0.07385 -10.49076 16 -0.07370 -10.22150 17 -0.07353 -9.95224 18 -0.07336 -9.68300 19 -0.07318 -9.41376 20 -0.07299 -9.14453 21 -0.07278 -8.87531 22 -0.07257 -8.60610 23 -0.07234 -8.33690 24 -0.07210 -8.06771 25 -0.07183 -7.79854 26 -0.07156 -7.52940 27 -0.07125 -7.26031 28 -0.07092 -6.99130 29 -0.07056 -6.72238 30 -0.07015 -6.45355 31 -0.06967 -6.18473 32 -0.06911 -5.91587 33 -0.06845 -5.64696 34 -0.06767 -5.37804 35 -0.06674 -5.10922 36 -0.06563 -4.84066 37 -0.06427 -4.57241 38 -0.06254 -4.30419 39 -0.06031 -4.03602 40 -0.05742 -3.76795 41 -0.05368 -3.49948 42 -0.04899 -3.23056 43 -0.04347 -2.96143 44 -0.03735 -2.69222 45 -0.03091 -2.42298 46 -0.02447 -2.15373 47 -0.01835 -1.88448 48 -0.01287 -1.61522 49 -0.00830 -1.34598 50 -0.00479 -1.07674 51 -0.00238 -0.80752 52 -0.00092 -0.53833 53 -0.00020 -0.26919 54 0.00000 0.00000 55 -0.00015 0.26920 56 -0.00050 0.53837 57 -0.00098 0.80759 58 -0.00151 1.07681 59 -0.00207 1.34605 60 -0.00262 1.61529 61 -0.00315 1.88452 62 -0.00365 2.15377 63 -0.00411 2.42301 64 -0.00454 2.69226 65 -0.00494 2.96151 66 -0.00531 3.23077 67 -0.00564 3.50002 68 -0.00595 3.76929 69 -0.00623 4.03855 70 -0.00649 4.30781 71 -0.00673 4.57708 72 -0.00695 4.84635 73 -0.00716 5.11562 74 -0.00734 5.38489 75 -0.00752 5.65416 76 -0.00768 5.92343 77 -0.00784 6.19271 78 -0.00798 6.46198 79 -0.00811 6.73125 80 -0.00823 7.00053 81 -0.00835 7.26980 82 -0.00846 7.53907 83 -0.00856 7.80834 84 -0.00865 8.07761 85 -0.00874 8.34687 86 -0.00882 8.61613 87 -0.00890 8.88538 88 -0.00897 9.15463 89 -0.00904 9.42388 90 -0.00910 9.69313 91 -0.00917 9.96238 92 -0.00922 10.23163 93 -0.00928 10.50089 94 -0.00933 10.77014 95 -0.00938 11.03940 96 -0.00943 11.30865 97 -0.00948 11.57791 98 -0.00952 11.84716 99 -0.00956 12.11640 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998222 -1.055829 -0.162391 2 6 0 -1.710164 -1.556281 0.035832 3 6 0 -0.634607 -0.676633 0.240775 4 6 0 -0.865791 0.713412 0.231375 5 6 0 -2.160191 1.207342 0.028853 6 6 0 -3.225817 0.324946 -0.161791 7 1 0 -3.829035 -1.743040 -0.317607 8 1 0 -1.541895 -2.631504 0.037191 9 6 0 0.305113 1.642391 0.384268 10 1 0 -2.337191 2.282256 0.016452 11 1 0 -4.231901 0.711294 -0.314843 12 8 0 1.324489 1.260010 -0.546956 13 16 0 2.015414 -0.270157 -0.452259 14 8 0 3.156440 -0.241868 0.464411 15 1 0 0.717707 1.640617 1.411235 16 1 0 0.080393 2.686658 0.087235 17 6 0 0.731209 -1.197335 0.489459 18 1 0 0.972876 -1.147654 1.573758 19 1 0 0.834702 -2.266720 0.228693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423896 2.807061 2.423883 1.396613 7 H 1.089312 2.156250 3.413706 3.887975 3.407320 8 H 2.154871 1.088312 2.164750 3.418083 3.888329 9 C 4.300145 3.796610 2.506299 1.502463 2.528500 10 H 3.407603 3.889460 3.421131 2.161592 1.089459 11 H 2.160540 3.409403 3.895585 3.410140 2.157817 12 O 4.919027 4.180938 2.865163 2.387863 3.532325 13 S 5.083094 3.971432 2.769138 3.120273 4.455350 14 O 6.239813 5.059169 3.822442 4.140677 5.527792 15 H 4.853375 4.243400 2.927179 2.181569 3.221956 16 H 4.852463 4.605569 3.441878 2.193112 2.685517 17 C 3.788612 2.508968 1.482709 2.503592 3.788776 18 H 4.335004 3.119438 2.140725 2.940452 4.212938 19 H 4.038627 2.649200 2.165038 3.431162 4.591125 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408194 2.479165 0.000000 9 C 3.808058 5.389337 4.668842 0.000000 10 H 2.156962 4.305833 4.977747 2.743444 0.000000 11 H 1.088528 2.487180 4.305155 4.684036 2.483466 12 O 4.661328 5.969063 4.868394 1.432662 3.843217 13 S 5.282898 6.028689 4.297670 2.698656 5.067511 14 O 6.437904 7.187623 5.288405 3.418613 6.062330 15 H 4.444860 5.925444 5.024423 1.106751 3.418994 16 H 4.070715 5.921972 5.560321 1.108702 2.452196 17 C 4.289466 4.663151 2.725507 2.873442 4.663300 18 H 4.775951 5.195199 3.299534 3.105663 5.014582 19 H 4.832911 4.724736 2.412044 3.947887 5.549697 11 12 13 14 15 11 H 0.000000 12 O 5.588240 0.000000 13 S 6.325430 1.681593 0.000000 14 O 7.490215 2.575761 1.463907 0.000000 15 H 5.323683 2.085080 2.967779 3.222987 0.000000 16 H 4.760211 1.996320 3.574648 4.263870 1.803703 17 C 5.377939 2.732156 1.842735 2.606777 2.983928 18 H 5.840565 3.227678 2.441645 2.611331 2.804636 19 H 5.902073 3.644083 2.417444 3.089669 4.084040 16 17 18 19 16 H 0.000000 17 C 3.958629 0.000000 18 H 4.208114 1.112014 0.000000 19 H 5.012478 1.105574 1.755164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186566 0.6905483 0.5684768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123435 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 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 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846067 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.018025 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848978 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562150 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779398 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.699612 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863602 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845719 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792093 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 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810688 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092984 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 C -0.018025 10 H 0.149115 11 H 0.151022 12 O -0.562150 13 S 1.220602 14 O -0.699612 15 H 0.136398 16 H 0.154281 17 C -0.611402 18 H 0.207907 19 H 0.189312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052744 3 C 0.092984 4 C -0.102346 5 C 0.025681 6 C -0.016061 9 C 0.272654 12 O -0.562150 13 S 1.220602 14 O -0.699612 17 C -0.214183 APT charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092984 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 C -0.018025 10 H 0.149115 11 H 0.151022 12 O -0.562150 13 S 1.220602 14 O -0.699612 15 H 0.136398 16 H 0.154281 17 C -0.611402 18 H 0.207907 19 H 0.189312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052744 3 C 0.092984 4 C -0.102346 5 C 0.025681 6 C -0.016061 9 C 0.272654 12 O -0.562150 13 S 1.220602 14 O -0.699612 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667613832D+02 E-N=-6.103377402228D+02 KE=-3.436847964798D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.621 95.101 11.357 -2.423 30.588 This type of calculation cannot be archived. THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 1 hours 14 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:38:57 2017.