Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(4,14)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=4,102=14/1,23; 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=300,44=3,71=1,101=4,102=14/23(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=300,44=3,71=1,101=4,102=14/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82487 1.09137 0. C 0.32823 0.67566 0.57579 C 1.3092 1.62454 1.0975 C 1.00845 3.04643 0.9649 C -0.23656 3.42833 0.30768 C -1.11669 2.50255 -0.14185 H -1.56396 0.38202 -0.37286 H 0.55682 -0.38348 0.6873 H -0.43396 4.49584 0.20301 H -2.05366 2.78392 -0.61718 O 3.35329 3.41745 -0.10278 S 3.87788 2.06237 -0.15253 O 5.14901 1.57968 0.28341 C 1.9367 3.99668 1.30218 H 1.8272 5.03617 1.01576 H 2.76106 3.82368 1.98437 C 2.52539 1.18659 1.55688 H 3.141 1.76218 2.24032 H 2.78341 0.13538 1.57675 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 = 300 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 -0.824873 1.091371 0.000000 2 6 0 0.328234 0.675663 0.575793 3 6 0 1.309200 1.624540 1.097502 4 6 0 1.008453 3.046433 0.964898 5 6 0 -0.236557 3.428335 0.307676 6 6 0 -1.116694 2.502553 -0.141845 7 1 0 -1.563957 0.382016 -0.372857 8 1 0 0.556821 -0.383483 0.687300 9 1 0 -0.433960 4.495842 0.203007 10 1 0 -2.053663 2.783924 -0.617180 11 8 0 3.353287 3.417447 -0.102781 12 16 0 3.877880 2.062368 -0.152530 13 8 0 5.149007 1.579682 0.283414 14 6 0 1.936700 3.996676 1.302183 15 1 0 1.827199 5.036173 1.015763 16 1 0 2.761057 3.823676 1.984372 17 6 0 2.525387 1.186589 1.556879 18 1 0 3.141002 1.762177 2.240321 19 1 0 2.783409 0.135382 1.576754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496928 1.459388 0.000000 5 C 2.429440 2.822779 2.503371 1.458712 0.000000 6 C 1.448004 2.437283 2.862141 2.457018 1.354172 7 H 1.090161 2.136949 3.458447 3.937766 3.391928 8 H 2.134632 1.089255 2.183231 3.470642 3.911971 9 H 3.432848 3.913269 3.476076 2.182159 1.090640 10 H 2.180727 3.397261 3.948817 3.456651 2.138340 11 O 4.783118 4.138694 2.972118 2.603044 3.613250 12 S 4.804372 3.879870 2.890050 3.232745 4.359615 13 O 6.000501 4.913511 3.925413 4.445218 5.694068 14 C 4.214589 3.760842 2.462251 1.370535 2.456644 15 H 4.860733 4.631902 3.451702 2.152208 2.710280 16 H 4.925659 4.220510 2.780400 2.171418 3.457354 17 C 3.695562 2.459890 1.371838 2.471953 3.770181 18 H 4.604040 3.444246 2.163441 2.797103 4.233096 19 H 4.052131 2.705866 2.149550 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437635 2.491510 0.000000 9 H 2.135006 4.304890 5.002399 0.000000 10 H 1.087669 2.463467 4.306827 2.495357 0.000000 11 O 4.562816 5.784987 4.784508 3.949643 5.468187 12 S 5.013945 5.699624 4.209149 4.963886 5.993308 13 O 6.347562 6.850473 5.010520 6.299204 7.357970 14 C 3.693350 5.303407 4.633351 2.660335 4.591048 15 H 4.052875 5.923629 5.576237 2.462797 4.774957 16 H 4.615530 6.008935 4.923539 3.719301 5.570519 17 C 4.228732 4.592815 2.663934 4.641321 5.314669 18 H 4.934658 5.556094 3.700503 4.940033 6.016130 19 H 4.875232 4.770891 2.453170 5.590372 5.935098 11 12 13 14 15 11 O 0.000000 12 S 1.453930 0.000000 13 O 2.598295 1.427864 0.000000 14 C 2.077534 3.102566 4.147128 0.000000 15 H 2.490052 3.796540 4.849544 1.083781 0.000000 16 H 2.207253 2.985942 3.692028 1.083917 1.811199 17 C 2.901141 2.349107 2.942723 2.882362 3.949629 18 H 2.876649 2.521674 2.809782 2.706184 3.734256 19 H 3.730623 2.810972 3.058559 3.962562 5.024619 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 2.111787 1.085070 0.000000 19 H 3.710817 1.082593 1.792946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113328 0.6908229 0.5919174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132849385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777747759E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 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 0.23445 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 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856676 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845515 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852236 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055115 2 C -0.259782 3 C 0.204491 4 C -0.142518 5 C -0.069793 6 C -0.221128 7 H 0.141274 8 H 0.160584 9 H 0.143324 10 H 0.154485 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147764 16 H 0.147594 17 C -0.543435 18 H 0.178573 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204491 4 C -0.142518 5 C 0.073531 6 C -0.066643 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 APT charges: 1 1 C -0.055115 2 C -0.259782 3 C 0.204491 4 C -0.142518 5 C -0.069793 6 C -0.221128 7 H 0.141274 8 H 0.160584 9 H 0.143324 10 H 0.154485 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147764 16 H 0.147594 17 C -0.543435 18 H 0.178573 19 H 0.176688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204491 4 C -0.142518 5 C 0.073531 6 C -0.066643 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132849385D+02 E-N=-6.031433507747D+02 KE=-3.430468290216D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.260 -14.941 106.598 18.813 -1.834 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000482 0.000000618 -0.000000138 2 6 0.000000707 -0.000000005 0.000000019 3 6 -0.000005554 0.000001447 -0.000002873 4 6 0.000000935 -0.000000284 0.000000764 5 6 -0.000000345 0.000001014 -0.000000137 6 6 0.000000433 -0.000000778 -0.000000157 7 1 0.000000004 0.000000033 -0.000000027 8 1 -0.000000010 0.000000002 -0.000000055 9 1 -0.000000004 -0.000000218 0.000000162 10 1 -0.000000250 0.000000090 -0.000000132 11 8 -0.000002187 0.000000044 0.000004025 12 16 0.000001823 0.000001482 -0.000011995 13 8 -0.000006225 -0.000001837 0.000006516 14 6 0.000000260 -0.000000364 0.000000255 15 1 0.000000859 -0.000000839 -0.000000504 16 1 -0.000000335 0.000000579 -0.000000703 17 6 0.000010876 -0.000001262 0.000002994 18 1 -0.000000725 0.000000508 0.000002183 19 1 0.000000221 -0.000000229 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011995 RMS 0.000002773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 14 0 0 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 -2.766649 -1.137240 -0.432205 2 6 0 -1.612261 -1.553241 0.144141 3 6 0 -0.632398 -0.604017 0.661515 4 6 0 -0.931695 0.813414 0.528680 5 6 0 -2.175178 1.198072 -0.124572 6 6 0 -3.057763 0.272185 -0.573750 7 1 0 -3.505208 -1.847584 -0.804378 8 1 0 -1.384362 -2.612414 0.255911 9 1 0 -2.372702 2.265528 -0.228878 10 1 0 -3.994839 0.555403 -1.047613 11 8 0 1.399430 1.190545 -0.523112 12 16 0 1.930326 -0.169363 -0.579375 13 8 0 3.206543 -0.647343 -0.148452 14 6 0 0.011646 1.761315 0.853734 15 1 0 -0.093607 2.799044 0.557738 16 1 0 0.818392 1.591762 1.558816 17 6 0 0.594544 -1.039221 1.109743 18 1 0 1.197531 -0.470676 1.810959 19 1 0 0.849559 -2.091351 1.130164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456741 1.459052 0.000000 4 C 2.845243 2.492408 1.454763 0.000000 5 C 2.428612 2.821135 2.499125 1.456348 0.000000 6 C 1.446119 2.436601 2.859371 2.455289 1.355723 7 H 1.090216 2.137656 3.456636 3.934580 3.392217 8 H 2.135500 1.089164 2.182573 3.466354 3.910238 9 H 3.431525 3.911573 3.472138 2.181520 1.090576 10 H 2.179958 3.397548 3.946059 3.454580 2.139205 11 O 4.773160 4.128422 2.958398 2.585080 3.596764 12 S 4.797918 3.871501 2.880328 3.222546 4.351079 13 O 5.999961 4.911937 3.923696 4.440420 5.689380 14 C 4.215944 3.758574 2.458971 1.376252 2.461000 15 H 4.859986 4.628148 3.447011 2.155449 2.713226 16 H 4.925863 4.219054 2.780537 2.174812 3.456912 17 C 3.699301 2.463045 1.376844 2.469676 3.768339 18 H 4.603348 3.441680 2.165097 2.797630 4.231568 19 H 4.053182 2.705986 2.151277 3.460102 4.641519 6 7 8 9 10 6 C 0.000000 7 H 2.178719 0.000000 8 H 3.436499 2.491418 0.000000 9 H 2.135805 4.304818 5.000616 0.000000 10 H 1.087598 2.464396 4.306835 2.495232 0.000000 11 O 4.551101 5.776228 4.776910 3.933337 5.456798 12 S 5.007597 5.693161 4.201590 4.956571 5.987664 13 O 6.345702 6.849702 5.010132 6.294383 7.356289 14 C 3.698174 5.304880 4.629875 2.666719 4.595788 15 H 4.056045 5.923304 5.571447 2.469348 4.778147 16 H 4.616676 6.008935 4.921867 3.719259 5.570880 17 C 4.230045 4.596224 2.668339 4.638731 5.315962 18 H 4.934188 5.554423 3.697484 4.939060 6.015395 19 H 4.874094 4.771359 2.454837 5.586801 5.934324 11 12 13 14 15 11 O 0.000000 12 S 1.460947 0.000000 13 O 2.604584 1.429296 0.000000 14 C 2.036524 3.076143 4.124728 0.000000 15 H 2.446357 3.768391 4.823616 1.084238 0.000000 16 H 2.198410 2.984932 3.692102 1.084771 1.814229 17 C 2.878527 2.322518 2.925605 2.871989 3.938342 18 H 2.871987 2.518229 2.811873 2.702664 3.732114 19 H 3.715713 2.790093 3.045553 3.952410 5.013301 16 17 18 19 16 H 0.000000 17 C 2.678404 0.000000 18 H 2.112102 1.085606 0.000000 19 H 3.708103 1.082786 1.791969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253315 0.6934655 0.5933272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6666358448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -3.668761 -4.213743 -0.817814 Rot= 1.000000 0.000041 -0.000020 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392391863363E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=1.12D-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=6.68D-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 -0.000160311 0.000281557 0.000022614 2 6 0.000267360 0.000150535 0.000259846 3 6 -0.000451426 0.000342187 -0.000530344 4 6 -0.000236472 -0.000751389 -0.000499639 5 6 0.000480899 -0.000001132 0.000211341 6 6 -0.000014674 -0.000253574 0.000087728 7 1 0.000005222 0.000003343 0.000008766 8 1 0.000003902 0.000008933 0.000010006 9 1 0.000025710 -0.000005888 0.000006129 10 1 0.000005622 0.000011954 0.000018206 11 8 -0.002291095 0.001039190 0.002080039 12 16 -0.001712500 -0.001071790 0.001843258 13 8 -0.000135236 0.000376142 0.000190231 14 6 0.002605883 -0.000547205 -0.001912582 15 1 0.000154592 -0.000075703 -0.000174421 16 1 -0.000187175 0.000058135 0.000052496 17 6 0.001710668 0.000531132 -0.001632228 18 1 -0.000117793 -0.000115926 0.000045304 19 1 0.000046825 0.000019499 -0.000086751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605883 RMS 0.000807650 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 = 0.000003630 at pt 43 Maximum DWI gradient std dev = 0.070902429 at pt 42 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.767229 -1.135815 -0.431803 2 6 0 -1.611194 -1.552113 0.145588 3 6 0 -0.633518 -0.602313 0.658351 4 6 0 -0.931369 0.809644 0.525480 5 6 0 -2.172509 1.197589 -0.123403 6 6 0 -3.057622 0.271196 -0.572948 7 1 0 -3.504715 -1.847542 -0.803629 8 1 0 -1.383901 -2.611332 0.257079 9 1 0 -2.370373 2.264890 -0.227779 10 1 0 -3.994415 0.556628 -1.045881 11 8 0 1.386528 1.195057 -0.510672 12 16 0 1.924898 -0.171653 -0.573894 13 8 0 3.205918 -0.645293 -0.147329 14 6 0 0.029071 1.755662 0.838074 15 1 0 -0.075629 2.792202 0.535934 16 1 0 0.814782 1.591120 1.568634 17 6 0 0.605466 -1.034676 1.096228 18 1 0 1.193146 -0.474636 1.817470 19 1 0 0.855414 -2.088194 1.119408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357608 0.000000 3 C 2.454747 1.456330 0.000000 4 C 2.841053 2.486840 1.449136 0.000000 5 C 2.427669 2.819271 2.493848 1.453264 0.000000 6 C 1.443583 2.435756 2.855766 2.453043 1.357837 7 H 1.090273 2.138624 3.454237 3.930557 3.392684 8 H 2.136657 1.089053 2.181799 3.461199 3.908266 9 H 3.429856 3.909637 3.467383 2.180796 1.090493 10 H 2.178862 3.397959 3.942484 3.451875 2.140360 11 O 4.763704 4.118732 2.945800 2.568034 3.580045 12 S 4.792270 3.863584 2.872176 3.214006 4.343560 13 O 6.000002 4.910468 3.923294 4.436965 5.685443 14 C 4.218118 3.756512 2.455885 1.383875 2.466341 15 H 4.859068 4.624219 3.442232 2.159384 2.715589 16 H 4.926330 4.217859 2.781607 2.178972 3.455685 17 C 3.704076 2.466788 1.383386 2.467617 3.766650 18 H 4.602277 3.438091 2.167155 2.798603 4.229770 19 H 4.054235 2.705525 2.153446 3.455837 4.637808 6 7 8 9 10 6 C 0.000000 7 H 2.177649 0.000000 8 H 3.435005 2.491251 0.000000 9 H 2.136882 4.304698 4.998575 0.000000 10 H 1.087528 2.465466 4.306792 2.494987 0.000000 11 O 4.539589 5.767798 4.770043 3.916488 5.445051 12 S 5.002163 5.687010 4.194127 4.950343 5.982594 13 O 6.344529 6.848995 5.009520 6.290521 7.355053 14 C 3.704362 5.307157 4.626519 2.674451 4.601675 15 H 4.059233 5.922861 5.566643 2.475312 4.780880 16 H 4.617801 6.009167 4.920872 3.718371 5.570838 17 C 4.231982 4.600413 2.673499 4.636351 5.317874 18 H 4.933498 5.552021 3.693434 4.938291 6.014406 19 H 4.872642 4.771448 2.455975 5.583005 5.933329 11 12 13 14 15 11 O 0.000000 12 S 1.470284 0.000000 13 O 2.613252 1.430840 0.000000 14 C 1.994011 3.049976 4.102189 0.000000 15 H 2.405028 3.744098 4.801226 1.084743 0.000000 16 H 2.192549 2.988337 3.696431 1.085418 1.817113 17 C 2.857252 2.296741 2.908677 2.860919 3.927189 18 H 2.871500 2.519103 2.817944 2.699725 3.731536 19 H 3.703914 2.772039 3.035038 3.941727 5.002554 16 17 18 19 16 H 0.000000 17 C 2.676151 0.000000 18 H 2.114811 1.085910 0.000000 19 H 3.706859 1.083010 1.790229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384843 0.6958584 0.5945850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9838149502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464403245820E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 -0.000317542 0.000586207 0.000061471 2 6 0.000514697 0.000378048 0.000574487 3 6 -0.000802202 0.000662413 -0.001172388 4 6 -0.000318779 -0.001528753 -0.001144259 5 6 0.001005124 -0.000076989 0.000499585 6 6 -0.000018861 -0.000514185 0.000222872 7 1 0.000016169 0.000003566 0.000016028 8 1 0.000011955 0.000025526 0.000026042 9 1 0.000060131 -0.000016166 0.000024320 10 1 0.000012224 0.000030935 0.000040140 11 8 -0.005691350 0.002446602 0.005285342 12 16 -0.004317294 -0.002401387 0.004552966 13 8 -0.000246196 0.000820106 0.000464908 14 6 0.006156281 -0.001624415 -0.004911164 15 1 0.000425756 -0.000160599 -0.000502661 16 1 -0.000297179 0.000064501 0.000184270 17 6 0.003891483 0.001431658 -0.004113896 18 1 -0.000219079 -0.000199632 0.000137729 19 1 0.000134664 0.000072563 -0.000245792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156281 RMS 0.001968744 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 = 0.000005268 at pt 68 Maximum DWI gradient std dev = 0.038573842 at pt 20 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # 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 -2.768001 -1.134235 -0.431558 2 6 0 -1.610005 -1.550941 0.147173 3 6 0 -0.635296 -0.600489 0.655062 4 6 0 -0.931697 0.805535 0.522236 5 6 0 -2.169853 1.197153 -0.121967 6 6 0 -3.057613 0.269883 -0.572244 7 1 0 -3.504090 -1.847586 -0.803191 8 1 0 -1.383390 -2.610252 0.258003 9 1 0 -2.368233 2.264215 -0.226791 10 1 0 -3.993904 0.557794 -1.044541 11 8 0 1.373413 1.200654 -0.498420 12 16 0 1.919898 -0.174292 -0.568736 13 8 0 3.205575 -0.643603 -0.146225 14 6 0 0.047085 1.750173 0.822499 15 1 0 -0.059665 2.786061 0.516617 16 1 0 0.809547 1.591626 1.579531 17 6 0 0.616598 -1.030086 1.083316 18 1 0 1.187383 -0.479421 1.825423 19 1 0 0.860261 -2.085249 1.110315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359973 0.000000 3 C 2.452357 1.453054 0.000000 4 C 2.836273 2.480676 1.443052 0.000000 5 C 2.426725 2.817425 2.488002 1.449618 0.000000 6 C 1.440560 2.434857 2.851569 2.450373 1.360403 7 H 1.090325 2.139801 3.451338 3.925941 3.393330 8 H 2.138052 1.088935 2.180928 3.455640 3.906307 9 H 3.428004 3.907707 3.462263 2.180006 1.090397 10 H 2.177510 3.398517 3.938340 3.448663 2.141748 11 O 4.754733 4.109604 2.934203 2.551743 3.563210 12 S 4.787139 3.855892 2.865020 3.206537 4.336649 13 O 6.000478 4.909088 3.923800 4.434395 5.681918 14 C 4.221040 3.754912 2.453424 1.393023 2.472380 15 H 4.858275 4.620565 3.437912 2.164014 2.717593 16 H 4.926829 4.216824 2.783447 2.183516 3.453625 17 C 3.709609 2.470914 1.391112 2.466076 3.765316 18 H 4.600848 3.433665 2.169461 2.799984 4.227797 19 H 4.055377 2.704689 2.156028 3.451606 4.634034 6 7 8 9 10 6 C 0.000000 7 H 2.176316 0.000000 8 H 3.433294 2.491016 0.000000 9 H 2.138211 4.304570 4.996536 0.000000 10 H 1.087474 2.466581 4.306730 2.494673 0.000000 11 O 4.528330 5.759747 4.763941 3.899341 5.433195 12 S 4.997291 5.681068 4.186778 4.944827 5.977909 13 O 6.343774 6.848414 5.008962 6.287228 7.354102 14 C 3.711565 5.310140 4.623659 2.683098 4.608384 15 H 4.062569 5.922554 5.562313 2.480820 4.783370 16 H 4.618665 6.009410 4.920486 3.716647 5.570251 17 C 4.234456 4.605137 2.679182 4.634438 5.320326 18 H 4.932571 5.549001 3.688647 4.937766 6.013173 19 H 4.871076 4.771325 2.456833 5.579325 5.932284 11 12 13 14 15 11 O 0.000000 12 S 1.481238 0.000000 13 O 2.623384 1.432387 0.000000 14 C 1.950883 3.024322 4.079785 0.000000 15 H 2.365909 3.722948 4.781604 1.085368 0.000000 16 H 2.188306 2.994394 3.703435 1.086086 1.819887 17 C 2.837403 2.271619 2.892048 2.849949 3.916817 18 H 2.873588 2.522237 2.826207 2.697634 3.732489 19 H 3.694389 2.755685 3.026175 3.931228 4.992835 16 17 18 19 16 H 0.000000 17 C 2.675225 0.000000 18 H 2.119542 1.086163 0.000000 19 H 3.707040 1.083268 1.788036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508169 0.6980780 0.5957148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2721870681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610545359172E-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=9.34D-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=9.05D-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=1.98D-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 -0.000590610 0.001038457 0.000069582 2 6 0.000864837 0.000709040 0.001040353 3 6 -0.001423863 0.001083607 -0.002070516 4 6 -0.000579259 -0.002605292 -0.002014562 5 6 0.001680262 -0.000181907 0.000981800 6 6 -0.000062256 -0.000963131 0.000376972 7 1 0.000035760 0.000000419 0.000016157 8 1 0.000025235 0.000049253 0.000039354 9 1 0.000103028 -0.000032944 0.000044992 10 1 0.000024885 0.000056022 0.000055728 11 8 -0.010450827 0.004920719 0.009597661 12 16 -0.007486488 -0.004551439 0.007880679 13 8 -0.000239276 0.001236765 0.000866458 14 6 0.011136539 -0.003102081 -0.009037871 15 1 0.000732843 -0.000277710 -0.000868501 16 1 -0.000465890 0.000104633 0.000414096 17 6 0.006858265 0.002702779 -0.007311736 18 1 -0.000385012 -0.000323625 0.000333175 19 1 0.000221827 0.000136435 -0.000413822 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136539 RMS 0.003553135 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016224251 at pt 11 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # 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 -2.768949 -1.132531 -0.431440 2 6 0 -1.608695 -1.549749 0.148875 3 6 0 -0.637577 -0.598703 0.651656 4 6 0 -0.932559 0.801271 0.518927 5 6 0 -2.167210 1.196784 -0.120300 6 6 0 -3.057713 0.268291 -0.571615 7 1 0 -3.503357 -1.847705 -0.802999 8 1 0 -1.382866 -2.609215 0.258707 9 1 0 -2.366259 2.263535 -0.225911 10 1 0 -3.993317 0.558919 -1.043549 11 8 0 1.360156 1.207166 -0.486315 12 16 0 1.915258 -0.177223 -0.563882 13 8 0 3.205431 -0.642196 -0.145108 14 6 0 0.065554 1.744835 0.807024 15 1 0 -0.045400 2.780558 0.499492 16 1 0 0.802995 1.593133 1.590825 17 6 0 0.627843 -1.025508 1.071012 18 1 0 1.180583 -0.484812 1.834230 19 1 0 0.864425 -2.082494 1.102414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362728 0.000000 3 C 2.449656 1.449257 0.000000 4 C 2.831099 2.474146 1.436858 0.000000 5 C 2.425821 2.815642 2.481827 1.445478 0.000000 6 C 1.437128 2.433933 2.846951 2.447373 1.363371 7 H 1.090360 2.141165 3.448002 3.920915 3.394154 8 H 2.139655 1.088820 2.179913 3.449914 3.904416 9 H 3.426027 3.905829 3.457003 2.179104 1.090290 10 H 2.175949 3.399232 3.933802 3.445042 2.143345 11 O 4.746231 4.100991 2.923539 2.536100 3.546320 12 S 4.782463 3.848388 2.858696 3.199998 4.330266 13 O 6.001303 4.907738 3.924976 4.432550 5.678709 14 C 4.224622 3.753739 2.451674 1.403403 2.479017 15 H 4.857635 4.617184 3.434128 2.169102 2.719294 16 H 4.927229 4.215825 2.785935 2.188185 3.450675 17 C 3.715780 2.475332 1.399754 2.465112 3.764323 18 H 4.599088 3.428496 2.171902 2.801678 4.225597 19 H 4.056667 2.703585 2.158895 3.447565 4.630281 6 7 8 9 10 6 C 0.000000 7 H 2.174759 0.000000 8 H 3.431412 2.490702 0.000000 9 H 2.139770 4.304453 4.994557 0.000000 10 H 1.087447 2.467744 4.306669 2.494307 0.000000 11 O 4.517337 5.752068 4.758570 3.881996 5.421293 12 S 4.992893 5.675304 4.179576 4.939930 5.973546 13 O 6.343333 6.847913 5.008463 6.284388 7.353357 14 C 3.719627 5.313722 4.621290 2.692529 4.615783 15 H 4.066053 5.922396 5.558457 2.485942 4.785677 16 H 4.619137 6.009528 4.920595 3.714046 5.569034 17 C 4.237389 4.610287 2.685316 4.632975 5.323242 18 H 4.931370 5.545426 3.683291 4.937375 6.011674 19 H 4.869469 4.771084 2.457558 5.575816 5.931262 11 12 13 14 15 11 O 0.000000 12 S 1.493549 0.000000 13 O 2.634692 1.433917 0.000000 14 C 1.907304 2.999183 4.057500 0.000000 15 H 2.328726 3.704512 4.764311 1.086098 0.000000 16 H 2.184928 3.002341 3.712393 1.086820 1.822295 17 C 2.818933 2.247199 2.875732 2.839130 3.907177 18 H 2.877492 2.526915 2.835940 2.696251 3.734595 19 H 3.686688 2.740592 3.018456 3.920956 4.984031 16 17 18 19 16 H 0.000000 17 C 2.675475 0.000000 18 H 2.125953 1.086450 0.000000 19 H 3.708443 1.083594 1.785525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623630 0.7001487 0.5967290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5366773132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852134091758E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=6.57D-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=7.74D-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 -0.000995217 0.001632864 0.000043279 2 6 0.001324835 0.001102418 0.001652901 3 6 -0.002306859 0.001480834 -0.003215202 4 6 -0.001052905 -0.003863945 -0.003120230 5 6 0.002480011 -0.000269833 0.001656331 6 6 -0.000151092 -0.001613825 0.000547245 7 1 0.000063394 -0.000006459 0.000008811 8 1 0.000040431 0.000075477 0.000046727 9 1 0.000150421 -0.000053024 0.000063885 10 1 0.000044316 0.000086244 0.000062537 11 8 -0.016341913 0.008542621 0.014791739 12 16 -0.010986300 -0.007588696 0.011609750 13 8 -0.000110625 0.001615806 0.001376789 14 6 0.017358530 -0.004866445 -0.014069264 15 1 0.001037914 -0.000401150 -0.001223640 16 1 -0.000708488 0.000194617 0.000707511 17 6 0.010461582 0.004222169 -0.010957833 18 1 -0.000615191 -0.000493436 0.000601588 19 1 0.000307155 0.000203764 -0.000582923 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358530 RMS 0.005488242 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 = 0.000003984 at pt 69 Maximum DWI gradient std dev = 0.008377451 at pt 15 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # 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 -2.770043 -1.130749 -0.431406 2 6 0 -1.607297 -1.548567 0.150670 3 6 0 -0.640128 -0.597126 0.648154 4 6 0 -0.933750 0.797088 0.515532 5 6 0 -2.164594 1.196493 -0.118454 6 6 0 -3.057893 0.266498 -0.571029 7 1 0 -3.502540 -1.847882 -0.802985 8 1 0 -1.382368 -2.608251 0.259226 9 1 0 -2.364412 2.262873 -0.225136 10 1 0 -3.992665 0.560026 -1.042838 11 8 0 1.346806 1.214446 -0.474294 12 16 0 1.910876 -0.180406 -0.559256 13 8 0 3.205439 -0.640978 -0.143970 14 6 0 0.084329 1.739568 0.791601 15 1 0 -0.032525 2.775574 0.484230 16 1 0 0.795406 1.595501 1.601919 17 6 0 0.639078 -1.020975 1.059230 18 1 0 1.173100 -0.490625 1.843319 19 1 0 0.868202 -2.079901 1.095208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365783 0.000000 3 C 2.446782 1.445042 0.000000 4 C 2.825813 2.467568 1.430957 0.000000 5 C 2.424987 2.813959 2.475632 1.440986 0.000000 6 C 1.433405 2.433011 2.842155 2.444202 1.366638 7 H 1.090368 2.142661 3.444357 3.915743 3.395129 8 H 2.141408 1.088717 2.178717 3.444312 3.902639 9 H 3.423997 3.904040 3.451867 2.178052 1.090172 10 H 2.174253 3.400090 3.929118 3.441174 2.145092 11 O 4.738167 4.092865 2.913690 2.520888 3.529430 12 S 4.778127 3.841015 2.852913 3.194145 4.324305 13 O 6.002407 4.906420 3.926547 4.431238 5.675756 14 C 4.228700 3.752895 2.450623 1.414555 2.486118 15 H 4.857134 4.614040 3.430912 2.174302 2.720743 16 H 4.927400 4.214768 2.788913 2.192642 3.446808 17 C 3.722385 2.479926 1.408900 2.464701 3.763599 18 H 4.597011 3.422705 2.174295 2.803577 4.223165 19 H 4.058111 2.702325 2.161836 3.443853 4.626617 6 7 8 9 10 6 C 0.000000 7 H 2.173044 0.000000 8 H 3.429415 2.490297 0.000000 9 H 2.141511 4.304364 4.992681 0.000000 10 H 1.087457 2.468962 4.306623 2.493899 0.000000 11 O 4.506588 5.744741 4.753888 3.864507 5.409386 12 S 4.988840 5.669652 4.172505 4.935518 5.969413 13 O 6.343124 6.847474 5.008064 6.281893 7.352760 14 C 3.728304 5.317718 4.619323 2.702579 4.623675 15 H 4.069629 5.922353 5.555022 2.490735 4.787828 16 H 4.619076 6.009392 4.921082 3.710521 5.567097 17 C 4.240628 4.615692 2.691782 4.631869 5.326472 18 H 4.929870 5.541361 3.677514 4.937029 6.009901 19 H 4.867870 4.770781 2.458268 5.572503 5.930302 11 12 13 14 15 11 O 0.000000 12 S 1.506986 0.000000 13 O 2.646929 1.435438 0.000000 14 C 1.863354 2.974456 4.035297 0.000000 15 H 2.293129 3.688291 4.748882 1.086941 0.000000 16 H 2.181721 3.011444 3.722664 1.087659 1.824081 17 C 2.801729 2.223403 2.859773 2.828422 3.898135 18 H 2.882494 2.532373 2.846459 2.695421 3.737474 19 H 3.680370 2.726261 3.011435 3.910879 4.975966 16 17 18 19 16 H 0.000000 17 C 2.676732 0.000000 18 H 2.133740 1.086852 0.000000 19 H 3.710880 1.084028 1.782816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732218 0.7021071 0.5976456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7837981956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120241208988E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=8.31D-06 Max=7.78D-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=2.20D-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 -0.001482313 0.002271093 0.000005852 2 6 0.001830432 0.001482357 0.002335114 3 6 -0.003210280 0.001655345 -0.004486090 4 6 -0.001579816 -0.004978424 -0.004377609 5 6 0.003293688 -0.000306106 0.002437742 6 6 -0.000268637 -0.002360132 0.000735479 7 1 0.000094901 -0.000016751 -0.000003402 8 1 0.000051935 0.000097599 0.000047883 9 1 0.000196161 -0.000071569 0.000079127 10 1 0.000068912 0.000119255 0.000061273 11 8 -0.022638439 0.012882783 0.020322458 12 16 -0.014532767 -0.011170643 0.015405910 13 8 0.000082733 0.001982211 0.001939706 14 6 0.024048067 -0.006767498 -0.019454944 15 1 0.001309266 -0.000513013 -0.001525357 16 1 -0.000991489 0.000325206 0.000980544 17 6 0.014196349 0.005781906 -0.014612488 18 1 -0.000867507 -0.000682459 0.000868272 19 1 0.000398806 0.000268839 -0.000759469 ------------------------------------------------------------------- Cartesian Forces: Max 0.024048067 RMS 0.007555476 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 = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005516653 at pt 12 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 = 1.34596 # 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 -2.771239 -1.128948 -0.431407 2 6 0 -1.605860 -1.547425 0.152523 3 6 0 -0.642684 -0.595896 0.644575 4 6 0 -0.935033 0.793208 0.512032 5 6 0 -2.162034 1.196279 -0.116483 6 6 0 -3.058121 0.264596 -0.570447 7 1 0 -3.501662 -1.848108 -0.803083 8 1 0 -1.381932 -2.607382 0.259610 9 1 0 -2.362660 2.262249 -0.224440 10 1 0 -3.991957 0.561142 -1.042331 11 8 0 1.333399 1.222335 -0.462279 12 16 0 1.906631 -0.183797 -0.554760 13 8 0 3.205541 -0.639850 -0.142810 14 6 0 0.103267 1.734253 0.776144 15 1 0 -0.020701 2.770955 0.470450 16 1 0 0.787101 1.598553 1.612265 17 6 0 0.650181 -1.016489 1.047829 18 1 0 1.165303 -0.496665 1.852150 19 1 0 0.871892 -2.077416 1.088211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369016 0.000000 3 C 2.443896 1.440566 0.000000 4 C 2.820711 2.461264 1.425709 0.000000 5 C 2.424250 2.812402 2.469722 1.436325 0.000000 6 C 1.429545 2.432112 2.837440 2.441044 1.370069 7 H 1.090345 2.144215 3.440568 3.910711 3.396221 8 H 2.143232 1.088632 2.177329 3.439106 3.901006 9 H 3.421986 3.902367 3.447100 2.176830 1.090045 10 H 2.172507 3.401057 3.924541 3.437250 2.146908 11 O 4.730491 4.085193 2.904478 2.505837 3.512593 12 S 4.773992 3.833709 2.847321 3.188674 4.318650 13 O 6.003699 4.905149 3.928198 4.430217 5.673000 14 C 4.233070 3.752256 2.450172 1.425969 2.493550 15 H 4.856753 4.611097 3.428245 2.179269 2.722022 16 H 4.927235 4.213584 2.792188 2.196552 3.442063 17 C 3.729196 2.484590 1.418102 2.464749 3.763047 18 H 4.594646 3.416456 2.176442 2.805549 4.220516 19 H 4.059708 2.701047 2.164637 3.440559 4.623103 6 7 8 9 10 6 C 0.000000 7 H 2.171260 0.000000 8 H 3.427370 2.489793 0.000000 9 H 2.143363 4.304322 4.990936 0.000000 10 H 1.087503 2.470246 4.306603 2.493456 0.000000 11 O 4.496045 5.737734 4.749829 3.846927 5.397505 12 S 4.984985 5.664030 4.165526 4.931440 5.965401 13 O 6.343056 6.847074 5.007796 6.279626 7.352244 14 C 3.737322 5.321915 4.617620 2.713070 4.631836 15 H 4.073233 5.922392 5.551929 2.495281 4.789850 16 H 4.618377 6.008899 4.921815 3.706073 5.564396 17 C 4.243996 4.621176 2.698465 4.630983 5.329835 18 H 4.928064 5.536897 3.671473 4.936635 6.007854 19 H 4.866331 4.770487 2.459098 5.569387 5.929437 11 12 13 14 15 11 O 0.000000 12 S 1.521300 0.000000 13 O 2.659832 1.436960 0.000000 14 C 1.819060 2.949973 4.013096 0.000000 15 H 2.258715 3.673720 4.734798 1.087920 0.000000 16 H 2.178008 3.020946 3.733575 1.088642 1.825052 17 C 2.785596 2.200076 2.844176 2.817713 3.889496 18 H 2.887871 2.537847 2.857084 2.694940 3.740728 19 H 3.674965 2.712164 3.004650 3.900896 4.968406 16 17 18 19 16 H 0.000000 17 C 2.678764 0.000000 18 H 2.142550 1.087427 0.000000 19 H 3.714104 1.084598 1.780018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835569 0.7039973 0.5984890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0215033842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165994556131E-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=6.93D-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=6.71D-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 -0.001953341 0.002807405 -0.000001234 2 6 0.002266723 0.001761522 0.002964203 3 6 -0.003785635 0.001473076 -0.005700878 4 6 -0.001885082 -0.005606957 -0.005634682 5 6 0.003969321 -0.000282252 0.003186587 6 6 -0.000381349 -0.003021784 0.000946218 7 1 0.000124137 -0.000029122 -0.000015777 8 1 0.000054392 0.000109959 0.000045439 9 1 0.000233762 -0.000083821 0.000091303 10 1 0.000095309 0.000151637 0.000055972 11 8 -0.028363466 0.017211277 0.025464636 12 16 -0.017859253 -0.014734161 0.018926391 13 8 0.000255302 0.002376444 0.002480636 14 6 0.030126412 -0.008640681 -0.024480318 15 1 0.001518801 -0.000601319 -0.001742132 16 1 -0.001257011 0.000468586 0.001144199 17 6 0.017420851 0.007164669 -0.017832953 18 1 -0.001083645 -0.000852420 0.001050473 19 1 0.000503773 0.000327942 -0.000948085 ------------------------------------------------------------------- Cartesian Forces: Max 0.030126412 RMS 0.009462307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004945 at pt 27 Maximum DWI gradient std dev = 0.004460199 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # 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 -2.772492 -1.127184 -0.431398 2 6 0 -1.604436 -1.546351 0.154401 3 6 0 -0.645016 -0.595082 0.640927 4 6 0 -0.936187 0.789780 0.508407 5 6 0 -2.159559 1.196135 -0.114435 6 6 0 -3.058371 0.262676 -0.569833 7 1 0 -3.500748 -1.848376 -0.803236 8 1 0 -1.381590 -2.606623 0.259911 9 1 0 -2.360980 2.261677 -0.223780 10 1 0 -3.991199 0.562285 -1.041949 11 8 0 1.319987 1.230687 -0.450209 12 16 0 1.902407 -0.187359 -0.550293 13 8 0 3.205679 -0.638723 -0.141621 14 6 0 0.122236 1.728784 0.760582 15 1 0 -0.009659 2.766580 0.457821 16 1 0 0.778404 1.602103 1.621433 17 6 0 0.661074 -1.012034 1.036653 18 1 0 1.157512 -0.502772 1.860285 19 1 0 0.875749 -2.074975 1.081030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372303 0.000000 3 C 2.441141 1.436004 0.000000 4 C 2.816026 2.455480 1.421331 0.000000 5 C 2.423626 2.810989 2.464320 1.431677 0.000000 6 C 1.425693 2.431259 2.833015 2.438054 1.373534 7 H 1.090293 2.145761 3.436795 3.906053 3.397393 8 H 2.145054 1.088563 2.175779 3.434485 3.899531 9 H 3.420062 3.900827 3.442865 2.175458 1.089911 10 H 2.170789 3.402093 3.920269 3.433432 2.148709 11 O 4.723165 4.077958 2.895728 2.490715 3.495880 12 S 4.769915 3.826409 2.841585 3.183279 4.313189 13 O 6.005089 4.903940 3.929648 4.429245 5.670381 14 C 4.237549 3.751714 2.450172 1.437213 2.501191 15 H 4.856475 4.608334 3.426073 2.183747 2.723205 16 H 4.926661 4.212229 2.795557 2.199664 3.436522 17 C 3.736015 2.489256 1.426996 2.465120 3.762577 18 H 4.592018 3.409905 2.178178 2.807461 4.217673 19 H 4.061454 2.699890 2.167141 3.437707 4.619783 6 7 8 9 10 6 C 0.000000 7 H 2.169496 0.000000 8 H 3.425339 2.489187 0.000000 9 H 2.145254 4.304344 4.989339 0.000000 10 H 1.087579 2.471602 4.306609 2.492980 0.000000 11 O 4.485685 5.731033 4.746339 3.829324 5.385686 12 S 4.981188 5.658361 4.158595 4.927561 5.961400 13 O 6.343044 6.846690 5.007684 6.277480 7.351739 14 C 3.746430 5.326126 4.616050 2.723840 4.640063 15 H 4.076795 5.922481 5.549115 2.499643 4.791752 16 H 4.616986 6.007993 4.922672 3.700754 5.560930 17 C 4.247347 4.626600 2.705276 4.630192 5.333171 18 H 4.925957 5.532123 3.665300 4.936121 6.005542 19 H 4.864901 4.770276 2.460176 5.566462 5.928690 11 12 13 14 15 11 O 0.000000 12 S 1.536256 0.000000 13 O 2.673154 1.438492 0.000000 14 C 1.774464 2.925578 3.990825 0.000000 15 H 2.225184 3.660334 4.721633 1.089073 0.000000 16 H 2.173238 3.030174 3.744506 1.089803 1.825115 17 C 2.770328 2.177016 2.828906 2.806892 3.881089 18 H 2.893036 2.542684 2.867246 2.694622 3.744043 19 H 3.670073 2.697840 2.997711 3.890894 4.961148 16 17 18 19 16 H 0.000000 17 C 2.681315 0.000000 18 H 2.152039 1.088195 0.000000 19 H 3.717851 1.085311 1.777203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935455 0.7058608 0.5992833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2572698493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220807933677E-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=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-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=5.31D-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 -0.002317041 0.003132564 0.000056977 2 6 0.002539977 0.001881495 0.003435747 3 6 -0.003809684 0.000962341 -0.006719699 4 6 -0.001769318 -0.005620508 -0.006751992 5 6 0.004400813 -0.000210928 0.003780979 6 6 -0.000459246 -0.003449503 0.001181130 7 1 0.000145731 -0.000041471 -0.000023518 8 1 0.000045264 0.000110005 0.000043598 9 1 0.000258964 -0.000087494 0.000102829 10 1 0.000119567 0.000180136 0.000051908 11 8 -0.032674738 0.020840468 0.029566993 12 16 -0.020780686 -0.017784960 0.021936834 13 8 0.000327980 0.002831915 0.002938178 14 6 0.034683976 -0.010300038 -0.028512128 15 1 0.001646952 -0.000658769 -0.001859502 16 1 -0.001451569 0.000594055 0.001152538 17 6 0.019689947 0.008216689 -0.020339179 18 1 -0.001218615 -0.000973774 0.001101672 19 1 0.000621726 0.000377778 -0.001143365 ------------------------------------------------------------------- Cartesian Forces: Max 0.034683976 RMS 0.010965932 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 = 0.000006888 at pt 28 Maximum DWI gradient std dev = 0.003720580 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # 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 -2.773768 -1.125498 -0.431341 2 6 0 -1.603064 -1.545369 0.156280 3 6 0 -0.646962 -0.594689 0.637191 4 6 0 -0.937040 0.786859 0.504631 5 6 0 -2.157185 1.196052 -0.112344 6 6 0 -3.058623 0.260806 -0.569154 7 1 0 -3.499824 -1.848681 -0.803396 8 1 0 -1.381374 -2.605985 0.260182 9 1 0 -2.359356 2.261166 -0.223112 10 1 0 -3.990393 0.563470 -1.041623 11 8 0 1.306640 1.239382 -0.438060 12 16 0 1.898099 -0.191074 -0.545762 13 8 0 3.205803 -0.637520 -0.140400 14 6 0 0.141109 1.723109 0.744885 15 1 0 0.000753 2.762384 0.446106 16 1 0 0.769597 1.605987 1.629140 17 6 0 0.671731 -1.007594 1.025546 18 1 0 1.149968 -0.508837 1.867425 19 1 0 0.879964 -2.072524 1.073384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375549 0.000000 3 C 2.438610 1.431502 0.000000 4 C 2.811889 2.450352 1.417884 0.000000 5 C 2.423124 2.809733 2.459539 1.427182 0.000000 6 C 1.421961 2.430468 2.829002 2.435336 1.376936 7 H 1.090218 2.147248 3.433163 3.901906 3.398622 8 H 2.146813 1.088507 2.174121 3.430536 3.898223 9 H 3.418273 3.899439 3.439233 2.173977 1.089776 10 H 2.169156 3.403162 3.916412 3.429835 2.150435 11 O 4.716188 4.071174 2.887307 2.475388 3.479375 12 S 4.765772 3.819047 2.835422 3.177687 4.307818 13 O 6.006499 4.902796 3.930684 4.428100 5.667840 14 C 4.242001 3.751205 2.450478 1.447995 2.508941 15 H 4.856286 4.605754 3.424324 2.187597 2.724327 16 H 4.925650 4.210687 2.798854 2.201841 3.430287 17 C 3.742710 2.493896 1.435361 2.465676 3.762128 18 H 4.589150 3.403175 2.179405 2.809206 4.214664 19 H 4.063350 2.698963 2.169277 3.435267 4.616689 6 7 8 9 10 6 C 0.000000 7 H 2.167824 0.000000 8 H 3.423369 2.488482 0.000000 9 H 2.147129 4.304444 4.987904 0.000000 10 H 1.087671 2.473031 4.306637 2.492471 0.000000 11 O 4.475525 5.724657 4.743396 3.811794 5.373984 12 S 4.977332 5.652575 4.151660 4.923770 5.957311 13 O 6.343016 6.846306 5.007744 6.275366 7.351178 14 C 3.755438 5.330220 4.614536 2.734749 4.648191 15 H 4.080249 5.922602 5.546551 2.503835 4.793517 16 H 4.614898 6.006657 4.923559 3.694651 5.556737 17 C 4.250582 4.631881 2.712171 4.629409 5.336368 18 H 4.923567 5.527118 3.659091 4.935445 6.002975 19 H 4.863623 4.770216 2.461611 5.563719 5.928077 11 12 13 14 15 11 O 0.000000 12 S 1.551653 0.000000 13 O 2.686667 1.440042 0.000000 14 C 1.729686 2.901186 3.968456 0.000000 15 H 2.192402 3.647827 4.709107 1.090442 0.000000 16 H 2.167056 3.038609 3.754956 1.091156 1.824265 17 C 2.755749 2.153994 2.813877 2.795902 3.872815 18 H 2.897598 2.546398 2.876521 2.694341 3.747230 19 H 3.665410 2.682924 2.990323 3.880805 4.954072 16 17 18 19 16 H 0.000000 17 C 2.684159 0.000000 18 H 2.161931 1.089142 0.000000 19 H 3.721893 1.086152 1.774407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033416 0.7077318 0.6000488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4969609051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281989065822E-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=5.11D-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 -0.002526521 0.003214176 0.000194771 2 6 0.002619529 0.001830145 0.003701445 3 6 -0.003273048 0.000273994 -0.007494081 4 6 -0.001205351 -0.005127854 -0.007652715 5 6 0.004566280 -0.000113551 0.004159790 6 6 -0.000487632 -0.003583874 0.001437007 7 1 0.000156432 -0.000051625 -0.000023345 8 1 0.000025226 0.000098430 0.000046169 9 1 0.000270487 -0.000083080 0.000116463 10 1 0.000138566 0.000202458 0.000053429 11 8 -0.035060150 0.023336750 0.032186162 12 16 -0.023198911 -0.020062245 0.024326762 13 8 0.000256360 0.003360400 0.003283366 14 6 0.037213730 -0.011541713 -0.031120198 15 1 0.001683456 -0.000680077 -0.001877859 16 1 -0.001545757 0.000680320 0.001015593 17 6 0.020878215 0.008868206 -0.022044330 18 1 -0.001255546 -0.001035537 0.001022790 19 1 0.000744636 0.000414678 -0.001331218 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213730 RMS 0.011932378 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 = 0.000007635 at pt 19 Maximum DWI gradient std dev = 0.003119943 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15370 # 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 -2.775044 -1.123914 -0.431198 2 6 0 -1.601767 -1.544500 0.158144 3 6 0 -0.648420 -0.594682 0.633319 4 6 0 -0.937473 0.784431 0.500658 5 6 0 -2.154909 1.196024 -0.110226 6 6 0 -3.058863 0.259036 -0.568379 7 1 0 -3.498915 -1.849014 -0.803516 8 1 0 -1.381309 -2.605476 0.260475 9 1 0 -2.357780 2.260723 -0.222384 10 1 0 -3.989543 0.564708 -1.041284 11 8 0 1.293465 1.248330 -0.425855 12 16 0 1.893606 -0.194951 -0.541073 13 8 0 3.205864 -0.636167 -0.139132 14 6 0 0.159756 1.717233 0.729082 15 1 0 0.010587 2.758361 0.435157 16 1 0 0.760902 1.610073 1.635244 17 6 0 0.682184 -1.003151 1.014345 18 1 0 1.142844 -0.514811 1.873385 19 1 0 0.884683 -2.070026 1.065062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378693 0.000000 3 C 2.436352 1.427170 0.000000 4 C 2.808346 2.445919 1.415311 0.000000 5 C 2.422747 2.808640 2.455401 1.422933 0.000000 6 C 1.418423 2.429754 2.825446 2.432936 1.380212 7 H 1.090128 2.148649 3.429747 3.898319 3.399892 8 H 2.148472 1.088460 2.172425 3.427266 3.897086 9 H 3.416648 3.898215 3.436201 2.172441 1.089642 10 H 2.167639 3.404242 3.913002 3.426514 2.152048 11 O 4.709601 4.064889 2.879143 2.459820 3.463184 12 S 4.761443 3.811537 2.828582 3.171655 4.302431 13 O 6.007867 4.901710 3.931146 4.426587 5.665302 14 C 4.246342 3.750711 2.450974 1.458153 2.516698 15 H 4.856168 4.603371 3.422931 2.190777 2.725383 16 H 4.924204 4.208962 2.801962 2.203054 3.423457 17 C 3.749214 2.498514 1.443099 2.466295 3.761665 18 H 4.586061 3.396350 2.180085 2.810716 4.211513 19 H 4.065406 2.698353 2.171047 3.433181 4.613838 6 7 8 9 10 6 C 0.000000 7 H 2.166290 0.000000 8 H 3.421493 2.487683 0.000000 9 H 2.148949 4.304631 4.986636 0.000000 10 H 1.087769 2.474532 4.306684 2.491930 0.000000 11 O 4.465622 5.718661 4.741022 3.794460 5.362487 12 S 4.973309 5.646600 4.144657 4.919977 5.953044 13 O 6.342906 6.845909 5.007996 6.273200 7.350501 14 C 3.764207 5.334122 4.613057 2.745661 4.656092 15 H 4.083532 5.922738 5.544243 2.507821 4.795105 16 H 4.612143 6.004905 4.924420 3.687859 5.551876 17 C 4.253653 4.636992 2.719149 4.628580 5.339366 18 H 4.920913 5.521940 3.652903 4.934592 6.000171 19 H 4.862532 4.770363 2.463491 5.561157 5.927613 11 12 13 14 15 11 O 0.000000 12 S 1.567324 0.000000 13 O 2.700150 1.441614 0.000000 14 C 1.684947 2.876800 3.946019 0.000000 15 H 2.160396 3.636047 4.697066 1.092057 0.000000 16 H 2.159308 3.045896 3.764551 1.092699 1.822566 17 C 2.741716 2.130740 2.798954 2.784744 3.864644 18 H 2.901355 2.548639 2.884615 2.694052 3.750221 19 H 3.660796 2.667115 2.982267 3.870625 4.947135 16 17 18 19 16 H 0.000000 17 C 2.687127 0.000000 18 H 2.172032 1.090244 0.000000 19 H 3.726065 1.087107 1.771645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130703 0.7096384 0.6008017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7447773742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346393161865E-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 -0.002576674 0.003079363 0.000408973 2 6 0.002528163 0.001630562 0.003761889 3 6 -0.002308537 -0.000422257 -0.008044993 4 6 -0.000301787 -0.004348088 -0.008316325 5 6 0.004504343 -0.000010710 0.004316071 6 6 -0.000465524 -0.003442149 0.001707061 7 1 0.000155098 -0.000057778 -0.000013492 8 1 -0.000002865 0.000077943 0.000055682 9 1 0.000269212 -0.000072656 0.000134381 10 1 0.000150374 0.000217328 0.000063222 11 8 -0.035287900 0.024513020 0.033061581 12 16 -0.025065496 -0.021516182 0.026052292 13 8 0.000032797 0.003954284 0.003517042 14 6 0.037539018 -0.012162546 -0.032047453 15 1 0.001625888 -0.000660907 -0.001805622 16 1 -0.001535840 0.000718791 0.000779878 17 6 0.021080682 0.009108783 -0.022979213 18 1 -0.001200949 -0.001042063 0.000843991 19 1 0.000859997 0.000435261 -0.001494965 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539018 RMS 0.012315239 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780316 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42295 # 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 -2.776308 -1.122443 -0.430933 2 6 0 -1.600549 -1.543758 0.159990 3 6 0 -0.649317 -0.595008 0.629222 4 6 0 -0.937397 0.782435 0.496416 5 6 0 -2.152712 1.196044 -0.108084 6 6 0 -3.059079 0.257397 -0.567467 7 1 0 -3.498046 -1.849366 -0.803545 8 1 0 -1.381423 -2.605107 0.260850 9 1 0 -2.356240 2.260350 -0.221532 10 1 0 -3.988652 0.566012 -1.040862 11 8 0 1.280612 1.257467 -0.413664 12 16 0 1.888819 -0.199025 -0.536126 13 8 0 3.205817 -0.634583 -0.137795 14 6 0 0.178024 1.711228 0.713259 15 1 0 0.019815 2.754549 0.424888 16 1 0 0.752476 1.614265 1.639727 17 6 0 0.692523 -0.998683 1.002857 18 1 0 1.136256 -0.520701 1.878057 19 1 0 0.890031 -2.067462 1.055872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381703 0.000000 3 C 2.434379 1.423076 0.000000 4 C 2.805375 2.442157 1.413498 0.000000 5 C 2.422496 2.807715 2.451874 1.418973 0.000000 6 C 1.415119 2.429128 2.822341 2.430853 1.383327 7 H 1.090029 2.149952 3.426586 3.895279 3.401193 8 H 2.150013 1.088416 2.170754 3.424630 3.896119 9 H 3.415201 3.897162 3.433721 2.170898 1.089515 10 H 2.166258 3.405321 3.910026 3.423480 2.153529 11 O 4.703496 4.059191 2.871220 2.444067 3.447444 12 S 4.756803 3.803758 2.820811 3.164949 4.296907 13 O 6.009139 4.900656 3.930896 4.424521 5.662677 14 C 4.250523 3.750249 2.451588 1.467597 2.524352 15 H 4.856110 4.601217 3.421845 2.193309 2.726329 16 H 4.922349 4.207073 2.804824 2.203355 3.416119 17 C 3.755510 2.503140 1.450204 2.466882 3.761167 18 H 4.582759 3.389469 2.180225 2.811962 4.208239 19 H 4.067639 2.698122 2.172497 3.431384 4.611242 6 7 8 9 10 6 C 0.000000 7 H 2.164919 0.000000 8 H 3.419732 2.486800 0.000000 9 H 2.150692 4.304908 4.985542 0.000000 10 H 1.087865 2.476099 4.306749 2.491355 0.000000 11 O 4.456088 5.713143 4.739291 3.777484 5.351320 12 S 4.969004 5.640342 4.137497 4.916098 5.948504 13 O 6.342647 6.845488 5.008458 6.270896 7.349649 14 C 3.772628 5.337792 4.611648 2.756423 4.663652 15 H 4.086579 5.922874 5.542227 2.511519 4.796449 16 H 4.608769 6.002771 4.925234 3.680466 5.546412 17 C 4.256545 4.641941 2.726247 4.627676 5.342139 18 H 4.918013 5.516620 3.646753 4.933563 5.997141 19 H 4.861653 4.770767 2.465893 5.558777 5.927312 11 12 13 14 15 11 O 0.000000 12 S 1.583124 0.000000 13 O 2.713369 1.443212 0.000000 14 C 1.640596 2.852516 3.923602 0.000000 15 H 2.129327 3.624958 4.685450 1.093940 0.000000 16 H 2.150034 3.051824 3.773034 1.094413 1.820130 17 C 2.728112 2.106904 2.783937 2.773481 3.856597 18 H 2.904256 2.549138 2.891316 2.693784 3.753052 19 H 3.656123 2.650111 2.973356 3.860419 4.940365 16 17 18 19 16 H 0.000000 17 C 2.690111 0.000000 18 H 2.182240 1.091485 0.000000 19 H 3.730271 1.088167 1.768921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228342 0.7116072 0.6015552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0035909288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410785648211E-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=9.21D-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=6.62D-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 -0.002484332 0.002780853 0.000688496 2 6 0.002312771 0.001321802 0.003641175 3 6 -0.001089622 -0.001002148 -0.008420855 4 6 0.000775789 -0.003492834 -0.008748049 5 6 0.004272869 0.000080783 0.004269463 6 6 -0.000399087 -0.003079373 0.001982880 7 1 0.000141787 -0.000058688 0.000007060 8 1 -0.000035208 0.000051849 0.000073451 9 1 0.000256859 -0.000058592 0.000158019 10 1 0.000153930 0.000224126 0.000082717 11 8 -0.033284998 0.024333845 0.032044890 12 16 -0.026342530 -0.022212366 0.027076157 13 8 -0.000325744 0.004595559 0.003658035 14 6 0.035656951 -0.011981551 -0.031140608 15 1 0.001477649 -0.000598817 -0.001653769 16 1 -0.001435468 0.000710464 0.000504095 17 6 0.020467369 0.008954272 -0.023207582 18 1 -0.001073333 -0.001005454 0.000603875 19 1 0.000954347 0.000436271 -0.001619448 ------------------------------------------------------------------- Cartesian Forces: Max 0.035656951 RMS 0.012115040 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= -0.0011036493 Current lowest Hessian eigenvalue = 0.0002121132 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569885 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69218 # 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 -2.777555 -1.121086 -0.430492 2 6 0 -1.599405 -1.543159 0.161826 3 6 0 -0.649584 -0.595617 0.624758 4 6 0 -0.936737 0.780784 0.491792 5 6 0 -2.150561 1.196106 -0.105906 6 6 0 -3.059262 0.255910 -0.566364 7 1 0 -3.497250 -1.849721 -0.803410 8 1 0 -1.381745 -2.604889 0.261382 9 1 0 -2.354725 2.260049 -0.220467 10 1 0 -3.987723 0.567401 -1.040265 11 8 0 1.268311 1.266746 -0.401618 12 16 0 1.883596 -0.203378 -0.530797 13 8 0 3.205605 -0.632661 -0.136348 14 6 0 0.195697 1.705237 0.697585 15 1 0 0.028338 2.751036 0.415266 16 1 0 0.744411 1.618508 1.642670 17 6 0 0.702888 -0.994163 0.990834 18 1 0 1.130285 -0.526576 1.881359 19 1 0 0.896143 -2.064823 1.045584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384566 0.000000 3 C 2.432680 1.419261 0.000000 4 C 2.802914 2.438999 1.412309 0.000000 5 C 2.422366 2.806961 2.448893 1.415311 0.000000 6 C 1.412069 2.428598 2.819648 2.429053 1.386264 7 H 1.089925 2.151157 3.423688 3.892728 3.402521 8 H 2.151429 1.088374 2.169165 3.422558 3.895323 9 H 3.413938 3.896287 3.431726 2.169385 1.089395 10 H 2.165022 3.406398 3.907440 3.420709 2.154870 11 O 4.698043 4.054237 2.863593 2.428287 3.432363 12 S 4.751692 3.795529 2.811789 3.157300 4.291097 13 O 6.010264 4.899596 3.929775 4.421694 5.659843 14 C 4.254514 3.749868 2.452292 1.476270 2.531746 15 H 4.856097 4.599336 3.421046 2.195250 2.727091 16 H 4.920124 4.205058 2.807439 2.202852 3.408343 17 C 3.761617 2.507829 1.456719 2.467357 3.760624 18 H 4.579225 3.382520 2.179850 2.812946 4.204855 19 H 4.070073 2.698318 2.173691 3.429812 4.608903 6 7 8 9 10 6 C 0.000000 7 H 2.163725 0.000000 8 H 3.418098 2.485844 0.000000 9 H 2.152346 4.305275 4.984626 0.000000 10 H 1.087957 2.477729 4.306835 2.490745 0.000000 11 O 4.447114 5.708272 4.738346 3.761098 5.340679 12 S 4.964278 5.633673 4.130043 4.912041 5.943572 13 O 6.342163 6.845032 5.009157 6.268343 7.348550 14 C 3.780592 5.341215 4.610400 2.766820 4.670739 15 H 4.089318 5.922998 5.540573 2.514799 4.797456 16 H 4.604826 6.000300 4.926010 3.672533 5.540402 17 C 4.259263 4.646768 2.733539 4.626678 5.344687 18 H 4.914868 5.511150 3.640605 4.932367 5.993886 19 H 4.861008 4.771472 2.468890 5.556577 5.927184 11 12 13 14 15 11 O 0.000000 12 S 1.598915 0.000000 13 O 2.726027 1.444846 0.000000 14 C 1.597192 2.828558 3.901379 0.000000 15 H 2.099512 3.614635 4.674260 1.096088 0.000000 16 H 2.139467 3.056300 3.780230 1.096263 1.817114 17 C 2.714836 2.082012 2.768540 2.762246 3.848742 18 H 2.906379 2.547632 2.896438 2.693652 3.755856 19 H 3.651336 2.631543 2.963388 3.850335 4.933851 16 17 18 19 16 H 0.000000 17 C 2.693077 0.000000 18 H 2.192545 1.092859 0.000000 19 H 3.734496 1.089338 1.766224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327201 0.7136679 0.6023213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2751827630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472021540785E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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=7.28D-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 -0.002272965 0.002373401 0.001020949 2 6 0.002024108 0.000945104 0.003366911 3 6 0.000227025 -0.001401129 -0.008668322 4 6 0.001859091 -0.002712197 -0.008952753 5 6 0.003921787 0.000147660 0.004044130 6 6 -0.000297619 -0.002559521 0.002254597 7 1 0.000116965 -0.000053598 0.000039430 8 1 -0.000067830 0.000023322 0.000099815 9 1 0.000235079 -0.000042924 0.000188183 10 1 0.000148379 0.000222404 0.000112701 11 8 -0.029073008 0.022845546 0.029072348 12 16 -0.026974819 -0.022249083 0.027327923 13 8 -0.000788524 0.005261828 0.003733489 14 6 0.031653618 -0.010864741 -0.028324964 15 1 0.001246839 -0.000493856 -0.001433765 16 1 -0.001267014 0.000661889 0.000243682 17 6 0.019189075 0.008421262 -0.022771145 18 1 -0.000894578 -0.000939848 0.000338482 19 1 0.001014392 0.000414480 -0.001691691 ------------------------------------------------------------------- Cartesian Forces: Max 0.031653618 RMS 0.011360011 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595251 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # 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 -2.778786 -1.119839 -0.429798 2 6 0 -1.598315 -1.542724 0.163663 3 6 0 -0.649112 -0.596473 0.619692 4 6 0 -0.935403 0.779373 0.486614 5 6 0 -2.148408 1.196204 -0.103671 6 6 0 -3.059397 0.254594 -0.564986 7 1 0 -3.496575 -1.850056 -0.802988 8 1 0 -1.382315 -2.604844 0.262184 9 1 0 -2.353222 2.259822 -0.219054 10 1 0 -3.986769 0.568899 -1.039358 11 8 0 1.256942 1.276132 -0.389951 12 16 0 1.877740 -0.208153 -0.524924 13 8 0 3.205153 -0.630237 -0.134719 14 6 0 0.212426 1.699512 0.682361 15 1 0 0.035958 2.747975 0.406320 16 1 0 0.736734 1.622782 1.644246 17 6 0 0.713478 -0.989564 0.977936 18 1 0 1.125002 -0.532583 1.883187 19 1 0 0.903180 -2.062124 1.033878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387278 0.000000 3 C 2.431225 1.415747 0.000000 4 C 2.800870 2.436367 1.411604 0.000000 5 C 2.422352 2.806385 2.446392 1.411936 0.000000 6 C 1.409285 2.428177 2.817314 2.427469 1.389008 7 H 1.089821 2.152268 3.421044 3.890575 3.403866 8 H 2.152722 1.088330 2.167707 3.420969 3.894704 9 H 3.412862 3.895602 3.430147 2.167927 1.089287 10 H 2.163936 3.407480 3.905188 3.418146 2.156060 11 O 4.693545 4.050301 2.856409 2.412781 3.418297 12 S 4.745888 3.786581 2.801057 3.148363 4.284803 13 O 6.011182 4.898467 3.927548 4.417834 5.656630 14 C 4.258285 3.749657 2.453105 1.484077 2.538642 15 H 4.856116 4.597807 3.420553 2.196676 2.727552 16 H 4.917572 4.202977 2.809871 2.201703 3.400181 17 C 3.767571 2.512651 1.462706 2.467660 3.760033 18 H 4.575405 3.375441 2.178986 2.813702 4.201372 19 H 4.072730 2.698987 2.174694 3.428410 4.606833 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.416607 2.484833 0.000000 9 H 2.153902 4.305733 4.983897 0.000000 10 H 1.088041 2.479416 4.306952 2.490099 0.000000 11 O 4.439028 5.704347 4.738453 3.745683 5.330892 12 S 4.958938 5.626405 4.122090 4.907698 5.938090 13 O 6.341344 6.844539 5.010137 6.265388 7.347111 14 C 3.787941 5.344379 4.609472 2.776517 4.677162 15 H 4.091651 5.923100 5.539400 2.517453 4.797988 16 H 4.600355 5.997539 4.926793 3.664088 5.533885 17 C 4.261822 4.651525 2.741128 4.625575 5.347018 18 H 4.911456 5.505475 3.634358 4.931023 5.990387 19 H 4.860614 4.772515 2.472559 5.554567 5.927241 11 12 13 14 15 11 O 0.000000 12 S 1.614530 0.000000 13 O 2.737683 1.446527 0.000000 14 C 1.555673 2.805350 3.879660 0.000000 15 H 2.071514 3.605283 4.663564 1.098460 0.000000 16 H 2.128084 3.059332 3.786014 1.098185 1.813728 17 C 2.701822 2.055407 2.752374 2.751281 3.841220 18 H 2.907923 2.543790 2.899743 2.693887 3.758885 19 H 3.646421 2.610908 2.952117 3.840652 4.927774 16 17 18 19 16 H 0.000000 17 C 2.696082 0.000000 18 H 2.203053 1.094378 0.000000 19 H 3.738821 1.090643 1.763526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427954 0.7158583 0.6031118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5599705972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527208082485E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=7.71D-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=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-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 -0.001965738 0.001905010 0.001394826 2 6 0.001708978 0.000538657 0.002959455 3 6 0.001511597 -0.001601074 -0.008817098 4 6 0.002799519 -0.002087373 -0.008919266 5 6 0.003483033 0.000179928 0.003657983 6 6 -0.000173542 -0.001945080 0.002509139 7 1 0.000080948 -0.000042272 0.000085457 8 1 -0.000096725 -0.000004798 0.000134104 9 1 0.000204904 -0.000027254 0.000224884 10 1 0.000132473 0.000211429 0.000153739 11 8 -0.022811586 0.020168848 0.024224929 12 16 -0.026866714 -0.021702416 0.026675064 13 8 -0.001315704 0.005926861 0.003773844 14 6 0.025740243 -0.008768265 -0.023665232 15 1 0.000947851 -0.000351339 -0.001158305 16 1 -0.001056005 0.000582640 0.000043257 17 6 0.017336967 0.007509485 -0.021656421 18 1 -0.000686731 -0.000858929 0.000078711 19 1 0.001026229 0.000365942 -0.001699070 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866714 RMS 0.010118294 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002957053 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # 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 -2.780001 -1.118698 -0.428712 2 6 0 -1.597244 -1.542490 0.165506 3 6 0 -0.647715 -0.597559 0.613653 4 6 0 -0.933265 0.778087 0.480626 5 6 0 -2.146200 1.196327 -0.101354 6 6 0 -3.059470 0.253479 -0.563199 7 1 0 -3.496118 -1.850333 -0.802048 8 1 0 -1.383191 -2.605010 0.263434 9 1 0 -2.351727 2.259676 -0.217066 10 1 0 -3.985824 0.570534 -1.037907 11 8 0 1.247183 1.285569 -0.379083 12 16 0 1.870972 -0.213569 -0.518304 13 8 0 3.204346 -0.627045 -0.132777 14 6 0 0.227589 1.694494 0.668134 15 1 0 0.042314 2.745621 0.398194 16 1 0 0.729431 1.627106 1.644730 17 6 0 0.724509 -0.984899 0.963740 18 1 0 1.120508 -0.538982 1.883364 19 1 0 0.911320 -2.059442 1.020323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389823 0.000000 3 C 2.429969 1.412563 0.000000 4 C 2.799129 2.434183 1.411254 0.000000 5 C 2.422439 2.806009 2.444324 1.408842 0.000000 6 C 1.406791 2.427883 2.815280 2.426011 1.391519 7 H 1.089722 2.153288 3.418633 3.888709 3.405201 8 H 2.153896 1.088282 2.166434 3.419788 3.894280 9 H 3.411983 3.895134 3.428927 2.166544 1.089193 10 H 2.163015 3.408575 3.903211 3.415718 2.157073 11 O 4.690541 4.047871 2.849971 2.398122 3.405898 12 S 4.739076 3.776527 2.787932 3.137673 4.277771 13 O 6.011797 4.897171 3.923825 4.412537 5.652788 14 C 4.261774 3.749762 2.454105 1.490819 2.544633 15 H 4.856151 4.596759 3.420441 2.197667 2.727536 16 H 4.914744 4.200935 2.812256 2.200120 3.391700 17 C 3.773383 2.517663 1.468194 2.467739 3.759408 18 H 4.571186 3.368122 2.177662 2.814308 4.197831 19 H 4.075604 2.700157 2.175563 3.427147 4.605065 6 7 8 9 10 6 C 0.000000 7 H 2.161882 0.000000 8 H 3.415288 2.483798 0.000000 9 H 2.155350 4.306276 4.983384 0.000000 10 H 1.088119 2.481136 4.307118 2.489428 0.000000 11 O 4.432422 5.701902 4.740073 3.731928 5.322564 12 S 4.952717 5.618289 4.113354 4.902945 5.931852 13 O 6.340029 6.844018 5.011469 6.261805 7.345202 14 C 3.794398 5.347264 4.609135 2.784938 4.682596 15 H 4.093423 5.923165 5.538906 2.519151 4.797842 16 H 4.595385 5.994545 4.927672 3.655128 5.526890 17 C 4.264226 4.656252 2.749107 4.624370 5.349131 18 H 4.907737 5.499484 3.627830 4.929575 5.986608 19 H 4.860485 4.773916 2.476955 5.552782 5.927487 11 12 13 14 15 11 O 0.000000 12 S 1.629696 0.000000 13 O 2.747589 1.448267 0.000000 14 C 1.517714 2.783711 3.859026 0.000000 15 H 2.046368 3.597328 4.653520 1.100937 0.000000 16 H 2.116727 3.061032 3.790242 1.100057 1.810264 17 C 2.689124 2.026273 2.734959 2.741069 3.834321 18 H 2.909243 2.537144 2.900855 2.694903 3.762559 19 H 3.641461 2.587577 2.939280 3.831913 4.922484 16 17 18 19 16 H 0.000000 17 C 2.699322 0.000000 18 H 2.214006 1.096068 0.000000 19 H 3.743474 1.092127 1.760794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530658 0.7182253 0.6039365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8554364782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574048024141E-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=6.45D-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 -0.001588468 0.001418628 0.001795948 2 6 0.001411851 0.000139380 0.002429551 3 6 0.002639850 -0.001613132 -0.008868012 4 6 0.003472837 -0.001637016 -0.008615324 5 6 0.002973997 0.000172025 0.003123392 6 6 -0.000046364 -0.001302057 0.002726422 7 1 0.000033894 -0.000025306 0.000147848 8 1 -0.000117459 -0.000029736 0.000173681 9 1 0.000166727 -0.000012939 0.000266299 10 1 0.000104176 0.000189862 0.000206058 11 8 -0.014999516 0.016571322 0.017928819 12 16 -0.025861792 -0.020587040 0.024899476 13 8 -0.001854085 0.006554656 0.003811192 14 6 0.018448161 -0.005839457 -0.017561195 15 1 0.000607877 -0.000186240 -0.000847279 16 1 -0.000829047 0.000484898 -0.000069015 17 6 0.014936767 0.006192165 -0.019775400 18 1 -0.000473128 -0.000775347 -0.000145710 19 1 0.000973723 0.000285334 -0.001626750 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861792 RMS 0.008540300 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 = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003684720 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49943 # 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 -2.781184 -1.117680 -0.427005 2 6 0 -1.596136 -1.542522 0.167306 3 6 0 -0.645117 -0.598863 0.606106 4 6 0 -0.930154 0.776810 0.473523 5 6 0 -2.143900 1.196459 -0.098972 6 6 0 -3.059462 0.252617 -0.560802 7 1 0 -3.496079 -1.850485 -0.800135 8 1 0 -1.384433 -2.605445 0.265402 9 1 0 -2.350283 2.259624 -0.214156 10 1 0 -3.985004 0.572300 -1.035499 11 8 0 1.240195 1.294910 -0.369720 12 16 0 1.862987 -0.219896 -0.510802 13 8 0 3.203009 -0.622671 -0.130312 14 6 0 0.240125 1.690909 0.655841 15 1 0 0.046798 2.744373 0.391229 16 1 0 0.722479 1.631514 1.644525 17 6 0 0.736039 -0.980372 0.947939 18 1 0 1.116966 -0.546169 1.881658 19 1 0 0.920562 -2.057047 1.004554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392133 0.000000 3 C 2.428842 1.409779 0.000000 4 C 2.797562 2.432406 1.411134 0.000000 5 C 2.422597 2.805880 2.442676 1.406071 0.000000 6 C 1.404654 2.427753 2.813495 2.424574 1.393692 7 H 1.089635 2.154197 3.416440 3.887011 3.406448 8 H 2.154945 1.088231 2.165419 3.418966 3.894102 9 H 3.411329 3.894941 3.428027 2.165273 1.089120 10 H 2.162286 3.409677 3.901454 3.413368 2.157852 11 O 4.689921 4.047739 2.844822 2.385351 3.396335 12 S 4.730894 3.764931 2.771585 3.124733 4.269755 13 O 6.011957 4.895559 3.918029 4.405247 5.647977 14 C 4.264861 3.750413 2.455440 1.496119 2.549078 15 H 4.856176 4.596394 3.420840 2.198298 2.726810 16 H 4.911717 4.199125 2.814820 2.198400 3.383073 17 C 3.778913 2.522785 1.473089 2.467581 3.758811 18 H 4.566412 3.360453 2.175946 2.814927 4.194388 19 H 4.078566 2.701757 2.176330 3.426060 4.603694 6 7 8 9 10 6 C 0.000000 7 H 2.161239 0.000000 8 H 3.414213 2.482818 0.000000 9 H 2.156659 4.306880 4.983146 0.000000 10 H 1.088193 2.482807 4.307363 2.488771 0.000000 11 O 4.428311 5.701847 4.743924 3.721076 5.316779 12 S 4.945329 5.609111 4.103544 4.897721 5.924685 13 O 6.337980 6.843535 5.013242 6.257293 7.342674 14 C 3.799497 5.349819 4.609804 2.791155 4.686538 15 H 4.094394 5.923179 5.539387 2.519418 4.796758 16 H 4.589979 5.991403 4.928780 3.645694 5.519499 17 C 4.266426 4.660868 2.757375 4.623140 5.350987 18 H 4.903694 5.493035 3.620758 4.928156 5.982548 19 H 4.860605 4.775594 2.481952 5.551337 5.927889 11 12 13 14 15 11 O 0.000000 12 S 1.643902 0.000000 13 O 2.754464 1.450055 0.000000 14 C 1.486180 2.765125 3.840492 0.000000 15 H 2.025879 3.591531 4.644423 1.103259 0.000000 16 H 2.106779 3.061685 3.792681 1.101676 1.807139 17 C 2.677182 1.994056 2.715974 2.732580 3.828669 18 H 2.910921 2.527225 2.899216 2.697405 3.767533 19 H 3.636814 2.561170 2.924879 3.825150 4.918666 16 17 18 19 16 H 0.000000 17 C 2.703213 0.000000 18 H 2.225793 1.097938 0.000000 19 H 3.748904 1.093840 1.758021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633244 0.7208050 0.6047939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1516443476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611506970309E-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=6.64D-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 -0.001184967 0.000960163 0.002194756 2 6 0.001178186 -0.000209246 0.001787680 3 6 0.003450932 -0.001468524 -0.008772702 4 6 0.003788320 -0.001321333 -0.008006467 5 6 0.002417498 0.000127504 0.002465646 6 6 0.000050093 -0.000716321 0.002875777 7 1 -0.000023028 -0.000005252 0.000228372 8 1 -0.000124668 -0.000048275 0.000211004 9 1 0.000121477 -0.000001630 0.000305811 10 1 0.000061350 0.000156345 0.000268036 11 8 -0.006852317 0.012618323 0.011311489 12 16 -0.023761957 -0.018837316 0.021732890 13 8 -0.002323162 0.007087372 0.003875143 14 6 0.010985342 -0.002601910 -0.011092054 15 1 0.000279896 -0.000029621 -0.000540657 16 1 -0.000614881 0.000385278 -0.000092113 17 6 0.011995496 0.004437338 -0.016993903 18 1 -0.000283869 -0.000700840 -0.000299567 19 1 0.000840260 0.000167946 -0.001459142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761957 RMS 0.006892531 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 = 0.000004934 at pt 33 Maximum DWI gradient std dev = 0.004421260 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76790 # 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 -2.782296 -1.116829 -0.424380 2 6 0 -1.594913 -1.542902 0.168879 3 6 0 -0.641109 -0.600334 0.596565 4 6 0 -0.925974 0.775475 0.465149 5 6 0 -2.141538 1.196570 -0.096651 6 6 0 -3.059387 0.252065 -0.557581 7 1 0 -3.496818 -1.850426 -0.796487 8 1 0 -1.386020 -2.606200 0.268345 9 1 0 -2.349033 2.259677 -0.209955 10 1 0 -3.984595 0.574074 -1.031522 11 8 0 1.237407 1.303873 -0.362619 12 16 0 1.853743 -0.227231 -0.502694 13 8 0 3.200960 -0.616624 -0.127043 14 6 0 0.248846 1.689602 0.646534 15 1 0 0.048777 2.744639 0.385841 16 1 0 0.715907 1.636035 1.644122 17 6 0 0.747502 -0.976658 0.931018 18 1 0 1.114474 -0.554619 1.878113 19 1 0 0.930200 -2.055631 0.986957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394049 0.000000 3 C 2.427710 1.407512 0.000000 4 C 2.796070 2.431075 1.411123 0.000000 5 C 2.422765 2.806066 2.441454 1.403758 0.000000 6 C 1.402994 2.427825 2.811887 2.423095 1.395347 7 H 1.089573 2.154936 3.414440 3.885399 3.407454 8 H 2.155848 1.088179 2.164744 3.418493 3.894238 9 H 3.410936 3.895102 3.427411 2.164191 1.089077 10 H 2.161781 3.410737 3.899846 3.411122 2.158320 11 O 4.692721 4.050759 2.841630 2.375841 3.391094 12 S 4.721268 3.751696 2.751702 3.109496 4.260792 13 O 6.011487 4.893461 3.909651 4.395476 5.641886 14 C 4.267404 3.751890 2.457300 1.499577 2.551341 15 H 4.856168 4.596932 3.421869 2.198644 2.725214 16 H 4.908603 4.197841 2.817839 2.196887 3.374672 17 C 3.783679 2.527527 1.477064 2.467291 3.758400 18 H 4.560962 3.352456 2.174058 2.815856 4.191416 19 H 4.081158 2.703393 2.176995 3.425321 4.602889 6 7 8 9 10 6 C 0.000000 7 H 2.160761 0.000000 8 H 3.413501 2.482042 0.000000 9 H 2.157765 4.307479 4.983264 0.000000 10 H 1.088264 2.484223 4.307713 2.488231 0.000000 11 O 4.427952 5.705325 4.750701 3.714757 5.315011 12 S 4.936759 5.599070 4.092683 4.892212 5.916751 13 O 6.334977 6.843293 5.015489 6.251593 7.339485 14 C 3.802738 5.352019 4.611911 2.794197 4.688528 15 H 4.094344 5.923155 5.541112 2.517867 4.794617 16 H 4.584290 5.988242 4.930255 3.635986 5.511947 17 C 4.268266 4.664976 2.765222 4.622144 5.352483 18 H 4.899435 5.486039 3.612866 4.927086 5.978330 19 H 4.860850 4.777162 2.486846 5.550482 5.928306 11 12 13 14 15 11 O 0.000000 12 S 1.656434 0.000000 13 O 2.756691 1.451804 0.000000 14 C 1.464386 2.751484 3.825189 0.000000 15 H 2.012173 3.588790 4.636528 1.105030 0.000000 16 H 2.099834 3.061903 3.793018 1.102814 1.804809 17 C 2.667270 1.959832 2.696030 2.727367 3.825374 18 H 2.913759 2.514348 2.894464 2.702337 3.774611 19 H 3.633456 2.532792 2.909998 3.821897 4.917401 16 17 18 19 16 H 0.000000 17 C 2.708446 0.000000 18 H 2.238878 1.099898 0.000000 19 H 3.755820 1.095760 1.755321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729190 0.7235594 0.6056492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4264481266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640400557524E-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=9.45D-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 -0.000841307 0.000580101 0.002526675 2 6 0.001037215 -0.000456322 0.001072632 3 6 0.003740814 -0.001224225 -0.008413228 4 6 0.003731711 -0.001056240 -0.007131155 5 6 0.001878419 0.000066591 0.001761495 6 6 0.000068679 -0.000295369 0.002926573 7 1 -0.000084436 0.000012097 0.000321018 8 1 -0.000113592 -0.000056956 0.000229778 9 1 0.000074248 0.000004278 0.000328199 10 1 0.000005816 0.000112879 0.000332935 11 8 -0.000326684 0.009167525 0.006186840 12 16 -0.020510618 -0.016384766 0.017139987 13 8 -0.002612418 0.007445010 0.003970550 14 6 0.005222240 0.000003195 -0.006003142 15 1 0.000042382 0.000077155 -0.000305622 16 1 -0.000443007 0.000304111 -0.000064008 17 6 0.008661984 0.002322659 -0.013336016 18 1 -0.000156715 -0.000642980 -0.000345766 19 1 0.000625269 0.000021255 -0.001197745 ------------------------------------------------------------------- Cartesian Forces: Max 0.020510618 RMS 0.005437803 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 = 0.000003005 at pt 33 Maximum DWI gradient std dev = 0.004160576 at pt 35 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03596 # 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 -2.783362 -1.116197 -0.420605 2 6 0 -1.593491 -1.543666 0.169881 3 6 0 -0.635930 -0.601870 0.585011 4 6 0 -0.920841 0.774135 0.455648 5 6 0 -2.139181 1.196636 -0.094616 6 6 0 -3.059345 0.251792 -0.553404 7 1 0 -3.498795 -1.850128 -0.790217 8 1 0 -1.387738 -2.607258 0.272166 9 1 0 -2.348165 2.259805 -0.204426 10 1 0 -3.985045 0.575607 -1.025313 11 8 0 1.239342 1.312305 -0.357603 12 16 0 1.843746 -0.235251 -0.494917 13 8 0 3.198144 -0.608525 -0.122705 14 6 0 0.253832 1.690725 0.640133 15 1 0 0.048437 2.746386 0.381798 16 1 0 0.709669 1.640763 1.643794 17 6 0 0.757547 -0.974944 0.914703 18 1 0 1.112621 -0.564774 1.873596 19 1 0 0.938532 -2.056269 0.969157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.426368 1.405787 0.000000 4 C 2.794666 2.430293 1.411134 0.000000 5 C 2.422899 2.806598 2.440549 1.402016 0.000000 6 C 1.401855 2.428073 2.810279 2.421617 1.396395 7 H 1.089546 2.155432 3.412535 3.883913 3.408106 8 H 2.156609 1.088129 2.164410 3.418403 3.894716 9 H 3.410794 3.895642 3.426973 2.163369 1.089064 10 H 2.161461 3.411647 3.898226 3.409106 2.158492 11 O 4.699334 4.057062 2.840639 2.370104 3.390716 12 S 4.710808 3.737446 2.729367 3.092794 4.251382 13 O 6.010398 4.890794 3.898850 4.383182 5.634398 14 C 4.269487 3.754334 2.459818 1.501342 2.551566 15 H 4.856180 4.598411 3.423517 2.198801 2.722934 16 H 4.905491 4.197327 2.821535 2.195745 3.366788 17 C 3.786956 2.530926 1.479750 2.467184 3.758393 18 H 4.554790 3.344237 2.172385 2.817485 4.189348 19 H 4.082606 2.704209 2.177562 3.425222 4.602752 6 7 8 9 10 6 C 0.000000 7 H 2.160385 0.000000 8 H 3.413211 2.481626 0.000000 9 H 2.158629 4.307975 4.983760 0.000000 10 H 1.088336 2.485136 4.308142 2.487922 0.000000 11 O 4.431900 5.712974 4.760371 3.713681 5.318156 12 S 4.927569 5.589075 4.081337 4.886901 5.908774 13 O 6.331021 6.843693 5.018084 6.244641 7.335876 14 C 3.804235 5.354040 4.615497 2.794194 4.688846 15 H 4.093399 5.923210 5.544017 2.514781 4.791787 16 H 4.578470 5.985140 4.932156 3.626221 5.504455 17 C 4.269530 4.667884 2.771200 4.621850 5.353508 18 H 4.895142 5.478430 3.603903 4.926810 5.974139 19 H 4.860902 4.777841 2.490165 5.550511 5.928431 11 12 13 14 15 11 O 0.000000 12 S 1.667060 0.000000 13 O 2.753483 1.453365 0.000000 14 C 1.452553 2.743274 3.812800 0.000000 15 H 2.005382 3.589139 4.629320 1.106049 0.000000 16 H 2.096193 3.062620 3.791084 1.103457 1.803403 17 C 2.661277 1.927175 2.677124 2.726703 3.825588 18 H 2.918515 2.500596 2.887307 2.710392 3.784406 19 H 3.632914 2.505799 2.897235 3.823223 4.919629 16 17 18 19 16 H 0.000000 17 C 2.715841 0.000000 18 H 2.253791 1.101723 0.000000 19 H 3.765044 1.097717 1.752961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809930 0.7263521 0.6064361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6565049610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662658297857E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=8.47D-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 -0.000664643 0.000302431 0.002707448 2 6 0.000946289 -0.000577190 0.000366193 3 6 0.003415456 -0.000962975 -0.007649200 4 6 0.003406364 -0.000782950 -0.006155476 5 6 0.001449409 0.000017146 0.001124157 6 6 -0.000017942 -0.000093447 0.002885822 7 1 -0.000140043 0.000021085 0.000405133 8 1 -0.000085725 -0.000055187 0.000210450 9 1 0.000036291 0.000003228 0.000314988 10 1 -0.000051968 0.000068908 0.000389583 11 8 0.003380404 0.006716517 0.003577058 12 16 -0.016478762 -0.013368385 0.011774336 13 8 -0.002643650 0.007572524 0.004040807 14 6 0.002208924 0.001304415 -0.003293095 15 1 -0.000059186 0.000117647 -0.000192362 16 1 -0.000328276 0.000251095 -0.000039914 17 6 0.005369992 0.000184327 -0.009292981 18 1 -0.000112030 -0.000597718 -0.000285769 19 1 0.000369094 -0.000121472 -0.000887179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478762 RMS 0.004221499 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003464239 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30413 # 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 -2.784618 -1.115812 -0.415597 2 6 0 -1.591878 -1.544785 0.169947 3 6 0 -0.630299 -0.603413 0.571981 4 6 0 -0.914963 0.772906 0.445177 5 6 0 -2.136806 1.196652 -0.093062 6 6 0 -3.059544 0.251649 -0.548152 7 1 0 -3.502450 -1.849674 -0.780677 8 1 0 -1.389249 -2.608547 0.276150 9 1 0 -2.347686 2.259932 -0.198092 10 1 0 -3.986812 0.576734 -1.016261 11 8 0 1.245303 1.320332 -0.353383 12 16 0 1.833744 -0.243397 -0.488561 13 8 0 3.194675 -0.598090 -0.117095 14 6 0 0.256745 1.693449 0.635150 15 1 0 0.047037 2.749022 0.377813 16 1 0 0.703503 1.645901 1.643407 17 6 0 0.764842 -0.976305 0.900913 18 1 0 1.110385 -0.576981 1.869498 19 1 0 0.943774 -2.059842 0.952998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.424655 1.404437 0.000000 4 C 2.793527 2.430155 1.411158 0.000000 5 C 2.423051 2.807418 2.439689 1.400772 0.000000 6 C 1.401108 2.428350 2.808391 2.420256 1.396990 7 H 1.089550 2.155674 3.410586 3.882748 3.408504 8 H 2.157273 1.088085 2.164274 3.418734 3.895472 9 H 3.410845 3.896481 3.426540 2.162808 1.089066 10 H 2.161198 3.412278 3.896337 3.407425 2.158499 11 O 4.709451 4.066000 2.841650 2.367303 3.394367 12 S 4.700606 3.723187 2.706634 3.075731 4.242102 13 O 6.009084 4.887710 3.886551 4.368627 5.625511 14 C 4.271523 3.757655 2.463009 1.502128 2.550723 15 H 4.856410 4.600655 3.425684 2.198868 2.720432 16 H 4.902402 4.197658 2.826022 2.194837 3.359242 17 C 3.788315 2.532116 1.481103 2.467626 3.758896 18 H 4.547862 3.335767 2.171228 2.820092 4.188277 19 H 4.082298 2.703328 2.178088 3.425966 4.603148 6 7 8 9 10 6 C 0.000000 7 H 2.160045 0.000000 8 H 3.413222 2.481611 0.000000 9 H 2.159278 4.308334 4.984536 0.000000 10 H 1.088408 2.485470 4.308559 2.487829 0.000000 11 O 4.439789 5.724742 4.772134 3.717060 5.326103 12 S 4.918626 5.580361 4.070184 4.882149 5.901691 13 O 6.326383 6.845312 5.020851 6.236395 7.332290 14 C 3.804834 5.356289 4.620102 2.792536 4.688496 15 H 4.092081 5.923594 5.547685 2.511091 4.788969 16 H 4.572460 5.982079 4.934505 3.616339 5.496909 17 C 4.270081 4.669080 2.773924 4.622648 5.354037 18 H 4.890804 5.470048 3.593632 4.927602 5.969931 19 H 4.860350 4.776893 2.490421 5.551501 5.927917 11 12 13 14 15 11 O 0.000000 12 S 1.676240 0.000000 13 O 2.745219 1.454623 0.000000 14 C 1.446949 2.738799 3.801112 0.000000 15 H 2.002910 3.591308 4.621225 1.106542 0.000000 16 H 2.094449 3.064666 3.786926 1.103828 1.802651 17 C 2.660572 1.900090 2.661480 2.730637 3.829745 18 H 2.925611 2.488969 2.879456 2.721611 3.797121 19 H 3.636362 2.483871 2.889356 3.828868 4.925460 16 17 18 19 16 H 0.000000 17 C 2.725991 0.000000 18 H 2.271096 1.103184 0.000000 19 H 3.777159 1.099446 1.751174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871933 0.7290233 0.6070896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8337786047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679952150072E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=5.54D-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=7.69D-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 -0.000700721 0.000108660 0.002694473 2 6 0.000794071 -0.000597633 -0.000240173 3 6 0.002643774 -0.000759751 -0.006458980 4 6 0.002951556 -0.000534149 -0.005235907 5 6 0.001158932 -0.000015907 0.000603707 6 6 -0.000192540 -0.000045214 0.002800139 7 1 -0.000181072 0.000023256 0.000454197 8 1 -0.000051737 -0.000047863 0.000147632 9 1 0.000018154 -0.000002533 0.000259734 10 1 -0.000099048 0.000036870 0.000429454 11 8 0.004897897 0.004985262 0.002729541 12 16 -0.012351389 -0.010204275 0.006820808 13 8 -0.002430407 0.007466240 0.003989203 14 6 0.001186810 0.001512450 -0.002295786 15 1 -0.000058078 0.000108810 -0.000178008 16 1 -0.000258207 0.000214269 -0.000038479 17 6 0.002656356 -0.001481298 -0.005701255 18 1 -0.000123314 -0.000548848 -0.000181349 19 1 0.000138961 -0.000218346 -0.000598951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351389 RMS 0.003226387 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003490375 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57235 # 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 -2.786510 -1.115685 -0.409496 2 6 0 -1.590333 -1.546182 0.168828 3 6 0 -0.625151 -0.605007 0.558582 4 6 0 -0.908627 0.771825 0.433943 5 6 0 -2.134352 1.196603 -0.092179 6 6 0 -3.060273 0.251512 -0.541718 7 1 0 -3.508080 -1.849154 -0.767993 8 1 0 -1.390319 -2.609997 0.279024 9 1 0 -2.347282 2.259973 -0.192092 10 1 0 -3.990207 0.577546 -1.004024 11 8 0 1.254392 1.327809 -0.348846 12 16 0 1.824491 -0.251064 -0.484284 13 8 0 3.190857 -0.585265 -0.110231 14 6 0 0.259188 1.696639 0.630208 15 1 0 0.045993 2.751725 0.372480 16 1 0 0.697219 1.651409 1.642708 17 6 0 0.768770 -0.980955 0.890630 18 1 0 1.106955 -0.591002 1.866704 19 1 0 0.945095 -2.066361 0.939540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422693 1.403316 0.000000 4 C 2.792942 2.430672 1.411226 0.000000 5 C 2.423361 2.808372 2.438643 1.399872 0.000000 6 C 1.400592 2.428436 2.806084 2.419136 1.397359 7 H 1.089569 2.155731 3.408663 3.882182 3.408884 8 H 2.157864 1.088049 2.164167 3.419466 3.896355 9 H 3.411048 3.897441 3.425983 2.162460 1.089072 10 H 2.160875 3.412506 3.894069 3.406116 2.158447 11 O 4.722629 4.076796 2.844623 2.366544 3.400981 12 S 4.691961 3.710109 2.685813 3.059310 4.233429 13 O 6.008313 4.884774 3.874224 4.352423 5.615446 14 C 4.273924 3.761581 2.466731 1.502529 2.549689 15 H 4.857100 4.603373 3.428224 2.198882 2.718127 16 H 4.899461 4.198787 2.831150 2.193975 3.351787 17 C 3.787940 2.530977 1.481421 2.468696 3.759759 18 H 4.540423 3.327238 2.170615 2.823592 4.187938 19 H 4.080264 2.700552 2.178613 3.427421 4.603734 6 7 8 9 10 6 C 0.000000 7 H 2.159752 0.000000 8 H 3.413298 2.481942 0.000000 9 H 2.159747 4.308601 4.985412 0.000000 10 H 1.088486 2.485363 4.308835 2.487769 0.000000 11 O 4.451061 5.740201 4.784875 3.723648 5.338349 12 S 4.910886 5.574110 4.059829 4.877947 5.896392 13 O 6.321630 6.848783 5.023767 6.226802 7.329302 14 C 3.805342 5.359097 4.625075 2.790557 4.688331 15 H 4.090931 5.924543 5.551558 2.507654 4.786724 16 H 4.566200 5.979128 4.937310 3.606360 5.489111 17 C 4.269914 4.668645 2.772995 4.624465 5.354110 18 H 4.886319 5.461055 3.582379 4.929346 5.965538 19 H 4.858975 4.774266 2.487163 5.553152 5.926625 11 12 13 14 15 11 O 0.000000 12 S 1.684100 0.000000 13 O 2.732524 1.455528 0.000000 14 C 1.443957 2.736021 3.788141 0.000000 15 H 2.002018 3.593583 4.610714 1.106835 0.000000 16 H 2.093191 3.068264 3.780706 1.104117 1.802296 17 C 2.665056 1.880872 2.650434 2.738065 3.837159 18 H 2.934661 2.481443 2.872447 2.735129 3.812108 19 H 3.643623 2.468991 2.887752 3.837489 4.933953 16 17 18 19 16 H 0.000000 17 C 2.738628 0.000000 18 H 2.290517 1.104152 0.000000 19 H 3.791794 1.100722 1.750004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918428 0.7313718 0.6075384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9593015019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693609120333E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 -0.000895356 -0.000013421 0.002518497 2 6 0.000516019 -0.000561597 -0.000663824 3 6 0.001755986 -0.000648785 -0.005057490 4 6 0.002456068 -0.000382377 -0.004414190 5 6 0.000964381 -0.000049709 0.000187551 6 6 -0.000416912 -0.000039283 0.002699554 7 1 -0.000203850 0.000025143 0.000454743 8 1 -0.000026784 -0.000042119 0.000060402 9 1 0.000021561 -0.000007938 0.000174671 10 1 -0.000128855 0.000022883 0.000449037 11 8 0.005299981 0.003592343 0.002499308 12 16 -0.008762728 -0.007418935 0.003292216 13 8 -0.002041392 0.007137420 0.003765367 14 6 0.000968606 0.001191716 -0.001982714 15 1 -0.000017861 0.000075043 -0.000199311 16 1 -0.000212100 0.000177571 -0.000048285 17 6 0.000876330 -0.002326268 -0.003247045 18 1 -0.000140070 -0.000481546 -0.000098655 19 1 -0.000013025 -0.000250142 -0.000389831 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762728 RMS 0.002494399 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271105 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84060 # 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 -2.789480 -1.115762 -0.402646 2 6 0 -1.589341 -1.547756 0.166580 3 6 0 -0.621196 -0.606771 0.546024 4 6 0 -0.902255 0.770765 0.422380 5 6 0 -2.131821 1.196445 -0.092141 6 6 0 -3.061830 0.251391 -0.534140 7 1 0 -3.515653 -1.848543 -0.753213 8 1 0 -1.391085 -2.611580 0.279636 9 1 0 -2.346406 2.259880 -0.187791 10 1 0 -3.995287 0.578374 -0.988803 11 8 0 1.265754 1.334269 -0.343679 12 16 0 1.816569 -0.257835 -0.481944 13 8 0 3.187159 -0.570461 -0.102440 14 6 0 0.261862 1.699387 0.624759 15 1 0 0.046069 2.753776 0.365258 16 1 0 0.690855 1.656850 1.641550 17 6 0 0.769790 -0.987915 0.883311 18 1 0 1.102419 -0.605791 1.864982 19 1 0 0.943146 -2.074760 0.928570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420847 1.402403 0.000000 4 C 2.793075 2.431678 1.411343 0.000000 5 C 2.423888 2.809246 2.437382 1.399203 0.000000 6 C 1.400205 2.428202 2.803550 2.418355 1.397643 7 H 1.089583 2.155729 3.407036 3.882350 3.409393 8 H 2.158353 1.088030 2.164012 3.420466 3.897174 9 H 3.411369 3.898310 3.425277 2.162254 1.089077 10 H 2.160474 3.412318 3.891626 3.405187 2.158360 11 O 4.738254 4.088765 2.849524 2.367413 3.409660 12 S 4.685938 3.699284 2.668553 3.044310 4.225714 13 O 6.008967 4.882871 3.863339 4.335623 5.604785 14 C 4.276834 3.765742 2.470699 1.502818 2.548845 15 H 4.858327 4.606215 3.430918 2.198844 2.716192 16 H 4.896820 4.200515 2.836483 2.193062 3.344422 17 C 3.786612 2.528364 1.481174 2.470050 3.760623 18 H 4.533110 3.319253 2.170368 2.827495 4.187923 19 H 4.077292 2.696637 2.179105 3.429103 4.604135 6 7 8 9 10 6 C 0.000000 7 H 2.159553 0.000000 8 H 3.413242 2.482497 0.000000 9 H 2.160050 4.308826 4.986206 0.000000 10 H 1.088567 2.485051 4.308899 2.487547 0.000000 11 O 4.465073 5.758460 4.797607 3.732124 5.354074 12 S 4.905182 5.571044 4.050822 4.873990 5.893541 13 O 6.317568 6.854538 5.027172 6.215984 7.327550 14 C 3.806135 5.362483 4.629879 2.788808 4.688664 15 H 4.090218 5.926059 5.555159 2.504742 4.785229 16 H 4.559779 5.976402 4.940524 3.596539 5.481040 17 C 4.269234 4.667324 2.769493 4.626674 5.353881 18 H 4.881753 5.452152 3.571284 4.931566 5.960952 19 H 4.856988 4.770792 2.481516 5.554864 5.924826 11 12 13 14 15 11 O 0.000000 12 S 1.690358 0.000000 13 O 2.716246 1.456116 0.000000 14 C 1.441868 2.733610 3.773379 0.000000 15 H 2.001305 3.594749 4.597362 1.107089 0.000000 16 H 2.091818 3.072861 3.772790 1.104404 1.802199 17 C 2.672831 1.868873 2.643794 2.747077 3.846090 18 H 2.944265 2.477729 2.866729 2.749279 3.827760 19 H 3.652968 2.460414 2.891625 3.847159 4.943363 16 17 18 19 16 H 0.000000 17 C 2.752442 0.000000 18 H 2.310595 1.104689 0.000000 19 H 3.807480 1.101514 1.749315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958712 0.7331967 0.6077168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0406762815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704728990371E-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 -0.001132093 -0.000058312 0.002267354 2 6 0.000163311 -0.000501458 -0.000869783 3 6 0.001018071 -0.000612443 -0.003788355 4 6 0.001970995 -0.000342320 -0.003683859 5 6 0.000810781 -0.000091355 -0.000131503 6 6 -0.000645666 -0.000008179 0.002575646 7 1 -0.000210936 0.000029440 0.000418489 8 1 -0.000020115 -0.000040024 -0.000018372 9 1 0.000037283 -0.000009662 0.000084509 10 1 -0.000142478 0.000023324 0.000448107 11 8 0.005155750 0.002451766 0.002322417 12 16 -0.005953711 -0.005311608 0.001359536 13 8 -0.001558267 0.006612653 0.003413477 14 6 0.000908590 0.000749337 -0.001822951 15 1 0.000018034 0.000036883 -0.000212464 16 1 -0.000178077 0.000137770 -0.000059139 17 6 -0.000022801 -0.002432321 -0.001974502 18 1 -0.000137497 -0.000400203 -0.000059543 19 1 -0.000081172 -0.000233287 -0.000269066 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612653 RMS 0.001987805 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176683 at pt 36 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 = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10916 # 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 -2.793785 -1.115888 -0.395301 2 6 0 -1.589326 -1.549417 0.163528 3 6 0 -0.618603 -0.608839 0.534759 4 6 0 -0.896210 0.769511 0.410856 5 6 0 -2.129283 1.196138 -0.093003 6 6 0 -3.064425 0.251412 -0.525551 7 1 0 -3.524960 -1.847702 -0.737390 8 1 0 -1.392060 -2.613302 0.277735 9 1 0 -2.344632 2.259669 -0.186002 10 1 0 -4.001935 0.579593 -0.971114 11 8 0 1.278540 1.339433 -0.338035 12 16 0 1.810249 -0.263655 -0.480860 13 8 0 3.184042 -0.554278 -0.094076 14 6 0 0.264800 1.701236 0.618767 15 1 0 0.047236 2.754819 0.356423 16 1 0 0.684453 1.661763 1.639899 17 6 0 0.768973 -0.995848 0.877518 18 1 0 1.097311 -0.620326 1.863501 19 1 0 0.939347 -2.083771 0.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419407 1.401715 0.000000 4 C 2.793816 2.432901 1.411477 0.000000 5 C 2.424543 2.809882 2.436018 1.398697 0.000000 6 C 1.399900 2.427702 2.801131 2.417941 1.397889 7 H 1.089585 2.155762 3.405886 3.883117 3.410002 8 H 2.158717 1.088029 2.163832 3.421551 3.897791 9 H 3.411734 3.898949 3.424472 2.162114 1.089092 10 H 2.160056 3.411859 3.889340 3.404620 2.158247 11 O 4.755598 4.101424 2.855991 2.369639 3.419625 12 S 4.683028 3.691277 2.655175 3.031091 4.219164 13 O 6.011702 4.882797 3.854675 4.319240 5.594228 14 C 4.280124 3.769850 2.474652 1.503091 2.548210 15 H 4.859924 4.608904 3.433561 2.198751 2.714537 16 H 4.894438 4.202550 2.841641 2.192067 3.337195 17 C 3.785198 2.525429 1.480752 2.471255 3.761197 18 H 4.526411 3.312270 2.170264 2.831246 4.187882 19 H 4.074359 2.692661 2.179509 3.430551 4.604173 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413013 2.483120 0.000000 9 H 2.160206 4.309026 4.986812 0.000000 10 H 1.088648 2.484732 4.308787 2.487109 0.000000 11 O 4.481105 5.778489 4.809926 3.741300 5.372296 12 S 4.902014 5.571308 4.043648 4.870025 5.893463 13 O 6.314954 6.862763 5.031752 6.204271 7.327560 14 C 3.807255 5.366228 4.634298 2.787227 4.689438 15 H 4.089910 5.927919 5.558281 2.502085 4.784324 16 H 4.553279 5.973861 4.944045 3.587027 5.472725 17 C 4.268396 4.665989 2.765133 4.628607 5.353599 18 H 4.877247 5.443940 3.561401 4.933741 5.956271 19 H 4.854888 4.767528 2.475289 5.556165 5.923025 11 12 13 14 15 11 O 0.000000 12 S 1.694995 0.000000 13 O 2.697516 1.456493 0.000000 14 C 1.440153 2.731006 3.757321 0.000000 15 H 2.000425 3.594502 4.581771 1.107338 0.000000 16 H 2.090230 3.077706 3.763702 1.104707 1.802257 17 C 2.681560 1.861599 2.640367 2.755976 3.854861 18 H 2.953009 2.476192 2.861978 2.762623 3.842597 19 H 3.662440 2.455778 2.899015 3.856348 4.952201 16 17 18 19 16 H 0.000000 17 C 2.766092 0.000000 18 H 2.329889 1.104982 0.000000 19 H 3.822791 1.101964 1.748927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003169 0.7343911 0.6075825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0893268371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000319 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714006713043E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.001320093 -0.000036281 0.002022487 2 6 -0.000172093 -0.000431510 -0.000896285 3 6 0.000508559 -0.000609444 -0.002849081 4 6 0.001527647 -0.000365178 -0.003054019 5 6 0.000662064 -0.000127211 -0.000346820 6 6 -0.000832944 0.000055589 0.002410439 7 1 -0.000208373 0.000034938 0.000369962 8 1 -0.000029234 -0.000037971 -0.000067616 9 1 0.000052534 -0.000008872 0.000011353 10 1 -0.000143649 0.000030299 0.000429246 11 8 0.004678120 0.001584332 0.002082198 12 16 -0.003783214 -0.003819195 0.000509811 13 8 -0.001052241 0.005938131 0.003018238 14 6 0.000815037 0.000365499 -0.001664360 15 1 0.000036201 0.000005364 -0.000207370 16 1 -0.000152054 0.000099912 -0.000066727 17 6 -0.000367700 -0.002159979 -0.001443219 18 1 -0.000122900 -0.000321488 -0.000050109 19 1 -0.000095667 -0.000196935 -0.000208127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938131 RMS 0.001616729 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644569 at pt 36 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37797 # 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 -2.799507 -1.115868 -0.387488 2 6 0 -1.590520 -1.551099 0.160057 3 6 0 -0.617183 -0.611294 0.524500 4 6 0 -0.890721 0.767900 0.399504 5 6 0 -2.126865 1.195692 -0.094676 6 6 0 -3.068147 0.251724 -0.516119 7 1 0 -3.535866 -1.846476 -0.720909 8 1 0 -1.393848 -2.615147 0.273882 9 1 0 -2.341897 2.259399 -0.186746 10 1 0 -4.009964 0.581453 -0.951515 11 8 0 1.291929 1.343306 -0.332168 12 16 0 1.805697 -0.268629 -0.480395 13 8 0 3.181875 -0.537285 -0.085323 14 6 0 0.267772 1.702082 0.612349 15 1 0 0.049072 2.754810 0.346516 16 1 0 0.677940 1.665889 1.637788 17 6 0 0.767215 -1.003909 0.872027 18 1 0 1.091936 -0.634177 1.861612 19 1 0 0.934833 -2.092660 0.909679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418441 1.401227 0.000000 4 C 2.794888 2.434093 1.411602 0.000000 5 C 2.425180 2.810234 2.434690 1.398310 0.000000 6 C 1.399650 2.427090 2.799091 2.417847 1.398106 7 H 1.089579 2.155857 3.405206 3.884209 3.410607 8 H 2.158965 1.088042 2.163664 3.422561 3.898159 9 H 3.412057 3.899325 3.423651 2.161983 1.089123 10 H 2.159683 3.411317 3.887445 3.404364 2.158131 11 O 4.773934 4.114411 2.863398 2.372846 3.430210 12 S 4.683412 3.686353 2.645294 3.019815 4.214031 13 O 6.016893 4.885057 3.848403 4.304021 5.584444 14 C 4.283540 3.773725 2.478421 1.503365 2.547666 15 H 4.861616 4.611277 3.436019 2.198597 2.712968 16 H 4.892091 4.204595 2.846457 2.190989 3.330082 17 C 3.784234 2.522942 1.480365 2.472112 3.761444 18 H 4.520377 3.306298 2.170133 2.834520 4.187620 19 H 4.072108 2.689355 2.179808 3.431578 4.603909 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412672 2.483688 0.000000 9 H 2.160251 4.309188 4.987201 0.000000 10 H 1.088720 2.484510 4.308586 2.486528 0.000000 11 O 4.498405 5.799434 4.821830 3.750343 5.392039 12 S 4.901672 5.574920 4.038832 4.866178 5.896313 13 O 6.314340 6.873572 5.038232 6.192236 7.329694 14 C 3.808586 5.370056 4.638319 2.785593 4.690470 15 H 4.089820 5.929840 5.560911 2.499306 4.783737 16 H 4.546685 5.971292 4.947708 3.577792 5.464151 17 C 4.267735 4.665177 2.761170 4.629985 5.353515 18 H 4.872854 5.436509 3.553062 4.935561 5.951540 19 H 4.853131 4.765141 2.469814 5.556935 5.921650 11 12 13 14 15 11 O 0.000000 12 S 1.698312 0.000000 13 O 2.677582 1.456752 0.000000 14 C 1.438656 2.728187 3.740789 0.000000 15 H 1.999413 3.593146 4.564957 1.107580 0.000000 16 H 2.088485 3.082353 3.754035 1.105022 1.802389 17 C 2.689763 1.856913 2.639098 2.763921 3.862623 18 H 2.960254 2.475495 2.857934 2.774528 3.855945 19 H 3.670907 2.453120 2.908336 3.864381 4.959807 16 17 18 19 16 H 0.000000 17 C 2.778882 0.000000 18 H 2.347721 1.105181 0.000000 19 H 3.837034 1.102222 1.748723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058229 0.7349182 0.6071038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128867999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721819331015E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.001427752 0.000022637 0.001820971 2 6 -0.000437106 -0.000357328 -0.000813405 3 6 0.000194739 -0.000606541 -0.002234747 4 6 0.001142032 -0.000399165 -0.002536193 5 6 0.000504708 -0.000143560 -0.000460088 6 6 -0.000950939 0.000133009 0.002202053 7 1 -0.000200415 0.000040617 0.000326589 8 1 -0.000045815 -0.000033756 -0.000086235 9 1 0.000059544 -0.000007880 -0.000034861 10 1 -0.000135650 0.000037801 0.000396682 11 8 0.003996895 0.000965368 0.001789342 12 16 -0.002058162 -0.002741739 0.000210432 13 8 -0.000575744 0.005165967 0.002644648 14 6 0.000668527 0.000088217 -0.001484521 15 1 0.000039338 -0.000016241 -0.000188965 16 1 -0.000132368 0.000067674 -0.000070006 17 6 -0.000446957 -0.001798305 -0.001250754 18 1 -0.000107612 -0.000257067 -0.000052585 19 1 -0.000087264 -0.000159708 -0.000178357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165967 RMS 0.001324637 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422959 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64689 # 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 -2.806627 -1.115542 -0.379089 2 6 0 -1.592999 -1.552739 0.156490 3 6 0 -0.616654 -0.614147 0.514696 4 6 0 -0.885925 0.765868 0.388293 5 6 0 -2.124739 1.195167 -0.096970 6 6 0 -3.072973 0.252441 -0.506032 7 1 0 -3.548329 -1.844745 -0.703599 8 1 0 -1.396910 -2.617059 0.268936 9 1 0 -2.338465 2.259142 -0.189488 10 1 0 -4.019144 0.584059 -0.930565 11 8 0 1.305149 1.346012 -0.326351 12 16 0 1.803108 -0.272818 -0.480139 13 8 0 3.180936 -0.520044 -0.076198 14 6 0 0.270488 1.701997 0.605649 15 1 0 0.051105 2.753867 0.336060 16 1 0 0.671192 1.669107 1.635273 17 6 0 0.765048 -1.011788 0.866085 18 1 0 1.086320 -0.647435 1.858983 19 1 0 0.930199 -2.101202 0.899847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417897 1.400898 0.000000 4 C 2.796010 2.435081 1.411709 0.000000 5 C 2.425684 2.810334 2.433531 1.398013 0.000000 6 C 1.399440 2.426506 2.797564 2.417975 1.398289 7 H 1.089572 2.156000 3.404898 3.885347 3.411111 8 H 2.159118 1.088060 2.163529 3.423382 3.898294 9 H 3.412275 3.899468 3.422907 2.161845 1.089165 10 H 2.159391 3.410831 3.886054 3.404336 2.158033 11 O 4.792570 4.127366 2.871047 2.376571 3.440857 12 S 4.687222 3.684703 2.638456 3.010637 4.210674 13 O 6.024722 4.889894 3.844438 4.290533 5.576071 14 C 4.286825 3.777252 2.481898 1.503620 2.547089 15 H 4.863167 4.613261 3.438216 2.198385 2.711338 16 H 4.889493 4.206382 2.850875 2.189843 3.323028 17 C 3.783925 2.521218 1.480100 2.472662 3.761515 18 H 4.514767 3.301032 2.169870 2.837270 4.187104 19 H 4.070758 2.686991 2.180007 3.432212 4.603514 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412301 2.484129 0.000000 9 H 2.160220 4.309289 4.987386 0.000000 10 H 1.088778 2.484405 4.308372 2.485917 0.000000 11 O 4.516208 5.820610 4.833366 3.758784 5.412370 12 S 4.904359 5.582004 4.036916 4.862913 5.902181 13 O 6.316081 6.887051 5.047105 6.180655 7.334177 14 C 3.809958 5.373721 4.641965 2.783754 4.691555 15 H 4.089757 5.931614 5.563102 2.496197 4.783235 16 H 4.539923 5.968403 4.951277 3.568743 5.455282 17 C 4.267481 4.665078 2.758179 4.630876 5.353800 18 H 4.868551 5.429581 3.545998 4.936960 5.946757 19 H 4.851960 4.763825 2.465684 5.557285 5.920898 11 12 13 14 15 11 O 0.000000 12 S 1.700654 0.000000 13 O 2.657691 1.456949 0.000000 14 C 1.437315 2.725391 3.724660 0.000000 15 H 1.998367 3.591172 4.547999 1.107808 0.000000 16 H 2.086686 3.086627 3.744373 1.105337 1.802545 17 C 2.696819 1.853635 2.639360 2.770748 3.869211 18 H 2.966042 2.474998 2.854570 2.785006 3.867793 19 H 3.677966 2.451391 2.918654 3.871187 4.966121 16 17 18 19 16 H 0.000000 17 C 2.790636 0.000000 18 H 2.364052 1.105357 0.000000 19 H 3.850086 1.102378 1.748643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126207 0.7347688 0.6062524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139106801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000392 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728409678359E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 -0.001458272 0.000088214 0.001664009 2 6 -0.000618236 -0.000282653 -0.000681531 3 6 0.000017440 -0.000587295 -0.001852089 4 6 0.000818286 -0.000416277 -0.002120804 5 6 0.000342593 -0.000139863 -0.000487552 6 6 -0.000998247 0.000203276 0.001966020 7 1 -0.000188479 0.000045835 0.000293569 8 1 -0.000062227 -0.000027957 -0.000083815 9 1 0.000057169 -0.000007436 -0.000055708 10 1 -0.000121857 0.000042977 0.000355454 11 8 0.003231690 0.000541082 0.001465581 12 16 -0.000677876 -0.001920152 0.000148489 13 8 -0.000165073 0.004348332 0.002330839 14 6 0.000494829 -0.000089558 -0.001294275 15 1 0.000033963 -0.000028567 -0.000164058 16 1 -0.000116877 0.000041780 -0.000069622 17 6 -0.000420504 -0.001473122 -0.001191511 18 1 -0.000095394 -0.000210209 -0.000058137 19 1 -0.000072928 -0.000128409 -0.000164859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348332 RMS 0.001090463 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005364119 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91580 # 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 -2.815040 -1.114820 -0.369967 2 6 0 -1.596723 -1.554274 0.153072 3 6 0 -0.616762 -0.617334 0.504860 4 6 0 -0.881923 0.763444 0.377181 5 6 0 -2.123103 1.194639 -0.099633 6 6 0 -3.078808 0.253613 -0.495492 7 1 0 -3.562280 -1.842462 -0.685130 8 1 0 -1.401468 -2.618958 0.263682 9 1 0 -2.334770 2.258959 -0.193454 10 1 0 -4.029211 0.587388 -0.908838 11 8 0 1.317506 1.347705 -0.320905 12 16 0 1.802676 -0.276193 -0.479861 13 8 0 3.181394 -0.503175 -0.066588 14 6 0 0.272692 1.701120 0.598808 15 1 0 0.052963 2.752179 0.325504 16 1 0 0.664149 1.671349 1.632399 17 6 0 0.762755 -1.019437 0.859235 18 1 0 1.080415 -0.660473 1.855454 19 1 0 0.925685 -2.109413 0.888793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796971 2.435771 1.411793 0.000000 5 C 2.425996 2.810242 2.432636 1.397787 0.000000 6 C 1.399264 2.426039 2.796591 2.418220 1.398430 7 H 1.089568 2.156165 3.404863 3.886330 3.411454 8 H 2.159196 1.088077 2.163431 3.423953 3.898241 9 H 3.412360 3.899428 3.422317 2.161702 1.089212 10 H 2.159191 3.410479 3.885190 3.404448 2.157965 11 O 4.810860 4.139912 2.878308 2.380372 3.451113 12 S 4.694537 3.686463 2.634337 3.003737 4.209473 13 O 6.035178 4.897291 3.842600 4.279229 5.569682 14 C 4.289771 3.780342 2.484992 1.503826 2.546405 15 H 4.864442 4.614838 3.440104 2.198124 2.709601 16 H 4.886406 4.207683 2.854846 2.188653 3.316016 17 C 3.784264 2.520288 1.479978 2.473056 3.761614 18 H 4.509268 3.296067 2.169418 2.839647 4.186446 19 H 4.070224 2.685519 2.180103 3.432565 4.603135 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411962 2.484411 0.000000 9 H 2.160146 4.309313 4.987394 0.000000 10 H 1.088819 2.484400 4.308189 2.485368 0.000000 11 O 4.533772 5.841416 4.844480 3.766397 5.432415 12 S 4.910175 5.592681 4.038310 4.860811 5.911066 13 O 6.320349 6.903145 5.058482 6.170376 7.341085 14 C 3.811210 5.377033 4.645235 2.781676 4.692523 15 H 4.089603 5.933135 5.564917 2.492760 4.782684 16 H 4.532948 5.964940 4.954482 3.559851 5.446144 17 C 4.267733 4.665657 2.756268 4.631489 5.354522 18 H 4.864323 5.422756 3.539654 4.938075 5.941948 19 H 4.851402 4.763437 2.462934 5.557382 5.920744 11 12 13 14 15 11 O 0.000000 12 S 1.702264 0.000000 13 O 2.639036 1.457113 0.000000 14 C 1.436110 2.722893 3.709746 0.000000 15 H 1.997363 3.589031 4.531903 1.108016 0.000000 16 H 2.084951 3.090438 3.735189 1.105638 1.802697 17 C 2.702562 1.851222 2.640736 2.776584 3.874759 18 H 2.970779 2.474475 2.851859 2.794404 3.878478 19 H 3.683552 2.450106 2.929329 3.876939 4.971319 16 17 18 19 16 H 0.000000 17 C 2.801399 0.000000 18 H 2.379164 1.105539 0.000000 19 H 3.862060 1.102482 1.748658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206812 0.7339560 0.6050132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925763112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000437 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733982871436E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.001425688 0.000140434 0.001536466 2 6 -0.000721370 -0.000211731 -0.000540978 3 6 -0.000076151 -0.000548460 -0.001606224 4 6 0.000555120 -0.000408623 -0.001783831 5 6 0.000188292 -0.000124116 -0.000453495 6 6 -0.000990343 0.000252602 0.001726720 7 1 -0.000172797 0.000049907 0.000268604 8 1 -0.000073859 -0.000021760 -0.000071180 9 1 0.000048150 -0.000007196 -0.000058615 10 1 -0.000105926 0.000045069 0.000311003 11 8 0.002485648 0.000262900 0.001129712 12 16 0.000389648 -0.001269210 0.000169105 13 8 0.000156130 0.003538892 0.002097200 14 6 0.000325854 -0.000191334 -0.001110778 15 1 0.000025455 -0.000033703 -0.000137866 16 1 -0.000103062 0.000021755 -0.000066631 17 6 -0.000360264 -0.001212815 -0.001183733 18 1 -0.000085558 -0.000179083 -0.000064360 19 1 -0.000059279 -0.000103527 -0.000161118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538892 RMS 0.000908910 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376011 at pt 36 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18465 # 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 -2.824527 -1.113693 -0.360092 2 6 0 -1.601538 -1.555647 0.149971 3 6 0 -0.617315 -0.620727 0.494724 4 6 0 -0.878785 0.760734 0.366227 5 6 0 -2.122130 1.194169 -0.102373 6 6 0 -3.085484 0.255214 -0.484705 7 1 0 -3.577462 -1.839674 -0.665373 8 1 0 -1.407461 -2.620758 0.258682 9 1 0 -2.331272 2.258885 -0.197860 10 1 0 -4.039869 0.591307 -0.886907 11 8 0 1.328441 1.348556 -0.316199 12 16 0 1.804490 -0.278679 -0.479464 13 8 0 3.183254 -0.487345 -0.056294 14 6 0 0.274232 1.699616 0.591955 15 1 0 0.054414 2.749957 0.315239 16 1 0 0.656921 1.672583 1.629190 17 6 0 0.760491 -1.026869 0.851188 18 1 0 1.074261 -0.673713 1.850925 19 1 0 0.921375 -2.117352 0.875917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417749 1.400580 0.000000 4 C 2.797665 2.436136 1.411847 0.000000 5 C 2.426109 2.810015 2.432045 1.397627 0.000000 6 C 1.399119 2.425722 2.796143 2.418503 1.398522 7 H 1.089567 2.156324 3.405015 3.887053 3.411622 8 H 2.159213 1.088092 2.163370 3.424259 3.898048 9 H 3.412317 3.899251 3.421913 2.161567 1.089256 10 H 2.159077 3.410277 3.884818 3.404630 2.157929 11 O 4.828223 4.151685 2.884725 2.383922 3.460636 12 S 4.705241 3.691593 2.632712 2.999255 4.210679 13 O 6.047978 4.906938 3.842621 4.270408 5.565673 14 C 4.292250 3.782935 2.487630 1.503961 2.545608 15 H 4.865405 4.616029 3.441649 2.197833 2.707808 16 H 4.882731 4.208348 2.858315 2.187450 3.309127 17 C 3.785114 2.520018 1.479988 2.473446 3.761887 18 H 4.503634 3.291041 2.168759 2.841893 4.185842 19 H 4.070237 2.684697 2.180082 3.432745 4.602841 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411686 2.484527 0.000000 9 H 2.160050 4.309263 4.987261 0.000000 10 H 1.088841 2.484465 4.308051 2.484936 0.000000 11 O 4.550442 5.861281 4.855008 3.773089 5.451411 12 S 4.919036 5.606841 4.043120 4.860356 5.922787 13 O 6.327085 6.921492 5.072014 6.162128 7.350300 14 C 3.812242 5.379869 4.648095 2.779431 4.693277 15 H 4.089330 5.934378 5.566405 2.489160 4.782058 16 H 4.525824 5.960786 4.957090 3.551219 5.436887 17 C 4.268474 4.666738 2.755278 4.632028 5.355644 18 H 4.860201 5.415695 3.533435 4.939160 5.937198 19 H 4.851318 4.763634 2.461274 5.557352 5.921007 11 12 13 14 15 11 O 0.000000 12 S 1.703283 0.000000 13 O 2.622673 1.457259 0.000000 14 C 1.435042 2.720897 3.696679 0.000000 15 H 1.996443 3.587054 4.517500 1.108201 0.000000 16 H 2.083380 3.093664 3.726728 1.105910 1.802836 17 C 2.707029 1.849421 2.642800 2.781613 3.879459 18 H 2.974997 2.473863 2.849574 2.803166 3.888437 19 H 3.687732 2.449014 2.939735 3.881839 4.975609 16 17 18 19 16 H 0.000000 17 C 2.811238 0.000000 18 H 2.393417 1.105733 0.000000 19 H 3.873108 1.102565 1.748745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297969 0.7325318 0.6034017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493733886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738737809393E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.001346337 0.000170854 0.001421508 2 6 -0.000759744 -0.000149181 -0.000415653 3 6 -0.000122916 -0.000494816 -0.001430753 4 6 0.000350361 -0.000379929 -0.001503716 5 6 0.000055378 -0.000104536 -0.000382230 6 6 -0.000946686 0.000276165 0.001507606 7 1 -0.000154144 0.000052203 0.000247417 8 1 -0.000079098 -0.000015982 -0.000056264 9 1 0.000036204 -0.000006739 -0.000051484 10 1 -0.000090943 0.000044402 0.000268419 11 8 0.001833035 0.000092498 0.000800326 12 16 0.001156847 -0.000754582 0.000197240 13 8 0.000375460 0.002791863 0.001948618 14 6 0.000185523 -0.000240655 -0.000948085 15 1 0.000017076 -0.000033927 -0.000113688 16 1 -0.000089103 0.000006928 -0.000061891 17 6 -0.000296083 -0.001011462 -0.001193534 18 1 -0.000076662 -0.000159622 -0.000070969 19 1 -0.000048170 -0.000083483 -0.000162867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791863 RMS 0.000776545 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007328198 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45346 # 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 -2.834735 -1.112234 -0.349597 2 6 0 -1.607172 -1.556819 0.147265 3 6 0 -0.618173 -0.624165 0.484259 4 6 0 -0.876514 0.757890 0.355597 5 6 0 -2.121913 1.193791 -0.104899 6 6 0 -3.092772 0.257145 -0.473846 7 1 0 -3.593395 -1.836514 -0.644572 8 1 0 -1.414562 -2.622386 0.254217 9 1 0 -2.328345 2.258925 -0.202037 10 1 0 -4.050812 0.595602 -0.865248 11 8 0 1.337612 1.348763 -0.312600 12 16 0 1.808423 -0.280228 -0.478956 13 8 0 3.186308 -0.473130 -0.045085 14 6 0 0.275095 1.697661 0.585195 15 1 0 0.055372 2.747421 0.305570 16 1 0 0.649800 1.672839 1.625646 17 6 0 0.758344 -1.034071 0.841832 18 1 0 1.068026 -0.687456 1.845352 19 1 0 0.917295 -2.125035 0.860854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417989 1.400544 0.000000 4 C 2.798087 2.436214 1.411868 0.000000 5 C 2.426054 2.809697 2.431729 1.397528 0.000000 6 C 1.399006 2.425542 2.796125 2.418785 1.398568 7 H 1.089567 2.156459 3.405289 3.887507 3.411634 8 H 2.159177 1.088105 2.163340 3.424331 3.897758 9 H 3.412172 3.898975 3.421681 2.161452 1.089294 10 H 2.159037 3.410201 3.884844 3.404845 2.157918 11 O 4.844208 4.162407 2.890074 2.387043 3.469218 12 S 4.718886 3.699747 2.633334 2.997174 4.214284 13 O 6.062519 4.918214 3.844099 4.264092 5.564119 14 C 4.294227 3.785016 2.489778 1.504024 2.544752 15 H 4.866097 4.616881 3.442846 2.197532 2.706072 16 H 4.878544 4.208351 2.861249 2.186273 3.302524 17 C 3.786269 2.520189 1.480095 2.473926 3.762386 18 H 4.497753 3.285723 2.167913 2.844228 4.185485 19 H 4.070466 2.684215 2.179931 3.432826 4.602616 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411476 2.484498 0.000000 9 H 2.159943 4.309154 4.987020 0.000000 10 H 1.088847 2.484575 4.307953 2.484630 0.000000 11 O 4.565735 5.879713 4.864748 3.778870 5.468801 12 S 4.930569 5.623975 4.051034 4.861772 5.936913 13 O 6.335928 6.941367 5.086933 6.156310 7.361438 14 C 3.813028 5.382186 4.650516 2.777166 4.693803 15 H 4.088982 5.935379 5.567601 2.485639 4.781411 16 H 4.518728 5.956017 4.958968 3.543059 5.427775 17 C 4.269584 4.668077 2.754915 4.632616 5.357045 18 H 4.856253 5.408225 3.526884 4.940476 5.932630 19 H 4.851479 4.764019 2.460269 5.557250 5.921434 11 12 13 14 15 11 O 0.000000 12 S 1.703804 0.000000 13 O 2.609317 1.457402 0.000000 14 C 1.434123 2.719478 3.685750 0.000000 15 H 1.995625 3.585433 4.505293 1.108361 0.000000 16 H 2.082044 3.096163 3.718924 1.106145 1.802961 17 C 2.710380 1.848087 2.645049 2.785992 3.883481 18 H 2.979198 2.473141 2.847245 2.811676 3.898048 19 H 3.690655 2.447961 2.949226 3.886054 4.979165 16 17 18 19 16 H 0.000000 17 C 2.820196 0.000000 18 H 2.407110 1.105937 0.000000 19 H 3.883337 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): 2.2396304 0.7306041 0.6014786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9868830122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742862642363E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.001237229 0.000180794 0.001308580 2 6 -0.000749261 -0.000098587 -0.000317501 3 6 -0.000144190 -0.000434487 -0.001289350 4 6 0.000200494 -0.000338908 -0.001268293 5 6 -0.000047004 -0.000085683 -0.000293306 6 6 -0.000883514 0.000277220 0.001323468 7 1 -0.000134359 0.000052333 0.000226894 8 1 -0.000078536 -0.000011114 -0.000043500 9 1 0.000024352 -0.000005894 -0.000040027 10 1 -0.000078489 0.000041792 0.000231370 11 8 0.001310559 -0.000003864 0.000495263 12 16 0.001649794 -0.000363828 0.000203293 13 8 0.000493451 0.002152474 0.001872796 14 6 0.000084961 -0.000256413 -0.000814142 15 1 0.000010339 -0.000031300 -0.000093216 16 1 -0.000074520 -0.000003424 -0.000056230 17 6 -0.000239146 -0.000857023 -0.001202230 18 1 -0.000067976 -0.000147375 -0.000077597 19 1 -0.000039725 -0.000066711 -0.000166269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152474 RMS 0.000684820 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105558 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72230 # 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 -2.845250 -1.110554 -0.338744 2 6 0 -1.613288 -1.557780 0.144929 3 6 0 -0.619231 -0.627500 0.473596 4 6 0 -0.875022 0.755064 0.345482 5 6 0 -2.122431 1.193513 -0.106959 6 6 0 -3.100408 0.259279 -0.463024 7 1 0 -3.609492 -1.833146 -0.623255 8 1 0 -1.422298 -2.623808 0.250299 9 1 0 -2.326198 2.259064 -0.205491 10 1 0 -4.061766 0.600050 -0.844133 11 8 0 1.344951 1.348517 -0.310378 12 16 0 1.814125 -0.280885 -0.478407 13 8 0 3.190168 -0.460830 -0.032768 14 6 0 0.275403 1.695428 0.578583 15 1 0 0.055885 2.744759 0.296662 16 1 0 0.643157 1.672224 1.621755 17 6 0 0.756358 -1.041016 0.831237 18 1 0 1.061938 -0.701804 1.838769 19 1 0 0.913454 -2.132441 0.843583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418346 1.400568 0.000000 4 C 2.798302 2.436085 1.411852 0.000000 5 C 2.425884 2.809322 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796403 2.419055 1.398576 7 H 1.089565 2.156562 3.405631 3.887751 3.411536 8 H 2.159098 1.088115 2.163335 3.424229 3.897404 9 H 3.411963 3.898632 3.421570 2.161364 1.089324 10 H 2.159049 3.410208 3.885142 3.405077 2.157925 11 O 4.858562 4.171936 2.894352 2.389690 3.476802 12 S 4.734726 3.710279 2.635845 2.997248 4.219989 13 O 6.077996 4.930321 3.846519 4.259958 5.564716 14 C 4.295754 3.786631 2.491464 1.504027 2.543914 15 H 4.866596 4.617468 3.443722 2.197238 2.704503 16 H 4.874053 4.207789 2.863673 2.185159 3.296376 17 C 3.787515 2.520572 1.480252 2.474522 3.763078 18 H 4.491632 3.280035 2.166922 2.846786 4.185486 19 H 4.070627 2.683799 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 H 2.159830 4.309008 4.986704 0.000000 10 H 1.088842 2.484710 4.307880 2.484429 0.000000 11 O 4.579406 5.896387 4.873540 3.783838 5.484313 12 S 4.944153 5.643236 4.061371 4.864987 5.952806 13 O 6.346261 6.961846 5.102297 6.152881 7.373895 14 C 3.813603 5.384019 4.652500 2.775028 4.694146 15 H 4.088633 5.936198 5.568544 2.482413 4.780819 16 H 4.511872 5.950858 4.960129 3.535572 5.419082 17 C 4.270892 4.669439 2.754861 4.633301 5.358570 18 H 4.852531 5.400348 3.519768 4.942186 5.928333 19 H 4.851663 4.764266 2.459505 5.557087 5.921799 11 12 13 14 15 11 O 0.000000 12 S 1.703911 0.000000 13 O 2.599160 1.457555 0.000000 14 C 1.433364 2.718586 3.676827 0.000000 15 H 1.994913 3.584224 4.495337 1.108495 0.000000 16 H 2.080970 3.097819 3.711419 1.106340 1.803078 17 C 2.712857 1.847116 2.646989 2.789852 3.886968 18 H 2.983747 2.472299 2.844307 2.820182 3.907561 19 H 3.692545 2.446860 2.957313 3.889719 4.982130 16 17 18 19 16 H 0.000000 17 C 2.828322 0.000000 18 H 2.420430 1.106149 0.000000 19 H 3.892825 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): 2.2498043 0.7283261 0.5993423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9100973542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746515650915E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.001114213 0.000176963 0.001194749 2 6 -0.000706471 -0.000061020 -0.000249547 3 6 -0.000150521 -0.000375110 -0.001166688 4 6 0.000098354 -0.000294307 -0.001071375 5 6 -0.000116901 -0.000068883 -0.000200177 6 6 -0.000811912 0.000263915 0.001177810 7 1 -0.000115499 0.000050369 0.000205930 8 1 -0.000073931 -0.000007378 -0.000034571 9 1 0.000014328 -0.000004711 -0.000027475 10 1 -0.000068557 0.000038178 0.000201421 11 8 0.000918429 -0.000055870 0.000227372 12 16 0.001918750 -0.000086705 0.000186834 13 8 0.000524678 0.001644495 0.001844310 14 6 0.000023192 -0.000252511 -0.000710299 15 1 0.000005623 -0.000027490 -0.000076920 16 1 -0.000059865 -0.000010102 -0.000050638 17 6 -0.000192424 -0.000738657 -0.001198906 18 1 -0.000059538 -0.000138801 -0.000083406 19 1 -0.000033521 -0.000052376 -0.000168424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918750 RMS 0.000621099 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008695078 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99121 # 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 -2.855701 -1.108759 -0.327823 2 6 0 -1.619567 -1.558552 0.142853 3 6 0 -0.620402 -0.630640 0.462901 4 6 0 -0.874150 0.752365 0.336015 5 6 0 -2.123573 1.193334 -0.108371 6 6 0 -3.108150 0.261506 -0.452267 7 1 0 -3.625240 -1.829710 -0.602011 8 1 0 -1.430205 -2.625024 0.246748 9 1 0 -2.324868 2.259285 -0.207898 10 1 0 -4.072527 0.604492 -0.823605 11 8 0 1.350604 1.347964 -0.309662 12 16 0 1.821130 -0.280791 -0.477893 13 8 0 3.194390 -0.450399 -0.019247 14 6 0 0.275349 1.693058 0.572114 15 1 0 0.056074 2.742105 0.288517 16 1 0 0.637317 1.670911 1.617497 17 6 0 0.754541 -1.047694 0.819607 18 1 0 1.056185 -0.716705 1.831291 19 1 0 0.909841 -2.139548 0.824380 --------------------------------------------------------------------- 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 2.798394 2.435835 1.411804 0.000000 5 C 2.425655 2.808916 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 3.887866 3.411375 8 H 2.158988 1.088124 2.163347 3.424021 3.897015 9 H 3.411728 3.898250 3.421527 2.161304 1.089347 10 H 2.159095 3.410251 3.885590 3.405319 2.157942 11 O 4.871224 4.180253 2.897687 2.391896 3.483437 12 S 4.751926 3.722417 2.639804 2.999065 4.227324 13 O 6.093625 4.942515 3.849362 4.257449 5.566914 14 C 4.296922 3.787867 2.492763 1.503993 2.543149 15 H 4.866977 4.617861 3.444334 2.196962 2.703160 16 H 4.869498 4.206843 2.865674 2.184138 3.290777 17 C 3.788691 2.520984 1.480420 2.475219 3.763893 18 H 4.485346 3.274015 2.165835 2.849598 4.185857 19 H 4.070554 2.683270 2.179247 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 H 2.159715 4.308848 4.986341 0.000000 10 H 1.088831 2.484856 4.307817 2.484300 0.000000 11 O 4.591428 5.911184 4.881304 3.788134 5.497930 12 S 4.959087 5.663700 4.073293 4.869721 5.969793 13 O 6.357384 6.982081 5.117287 6.151438 7.387006 14 C 3.814022 5.385449 4.654096 2.773114 4.694361 15 H 4.088331 5.936886 5.569277 2.479603 4.780330 16 H 4.505427 5.945583 4.960712 3.528852 5.410994 17 C 4.272242 4.670656 2.754860 4.634074 5.360079 18 H 4.849043 5.392168 3.512064 4.944323 5.924332 19 H 4.851715 4.764194 2.458691 5.556859 5.921959 11 12 13 14 15 11 O 0.000000 12 S 1.703684 0.000000 13 O 2.591910 1.457726 0.000000 14 C 1.432757 2.718094 3.669457 0.000000 15 H 1.994305 3.583393 4.487296 1.108606 0.000000 16 H 2.080148 3.098583 3.703716 1.106498 1.803188 17 C 2.714722 1.846417 2.648263 2.793314 3.890051 18 H 2.988850 2.471334 2.840305 2.828815 3.917109 19 H 3.693652 2.445678 2.963798 3.892954 4.984637 16 17 18 19 16 H 0.000000 17 C 2.835699 0.000000 18 H 2.433489 1.106367 0.000000 19 H 3.901655 1.102854 1.749220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600024 0.7258584 0.5971004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8251742911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749813346395E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=5.47D-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 -0.000989545 0.000166576 0.001081707 2 6 -0.000646424 -0.000034940 -0.000208874 3 6 -0.000147363 -0.000321444 -0.001057711 4 6 0.000033468 -0.000252125 -0.000907781 5 6 -0.000158645 -0.000054031 -0.000110913 6 6 -0.000738652 0.000244830 0.001065834 7 1 -0.000098806 0.000046895 0.000184818 8 1 -0.000067201 -0.000004724 -0.000029496 9 1 0.000006707 -0.000003361 -0.000015362 10 1 -0.000060373 0.000034344 0.000178288 11 8 0.000633992 -0.000085730 0.000001610 12 16 0.002026651 0.000092550 0.000160295 13 8 0.000493687 0.001266793 0.001835571 14 6 -0.000008049 -0.000238531 -0.000632793 15 1 0.000002718 -0.000023614 -0.000064496 16 1 -0.000045979 -0.000013964 -0.000045935 17 6 -0.000155421 -0.000647539 -0.001179238 18 1 -0.000051744 -0.000131739 -0.000087600 19 1 -0.000029020 -0.000040247 -0.000167924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026651 RMS 0.000573850 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181525 at pt 36 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26021 # 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 -2.865829 -1.106916 -0.317073 2 6 0 -1.625764 -1.559164 0.140886 3 6 0 -0.621616 -0.633549 0.452302 4 6 0 -0.873724 0.749846 0.327253 5 6 0 -2.125188 1.193251 -0.109032 6 6 0 -3.115817 0.263766 -0.441548 7 1 0 -3.640300 -1.826285 -0.581317 8 1 0 -1.437942 -2.626060 0.243296 9 1 0 -2.324278 2.259585 -0.209084 10 1 0 -4.082973 0.608850 -0.803555 11 8 0 1.354810 1.347179 -0.310464 12 16 0 1.828992 -0.280139 -0.477453 13 8 0 3.198598 -0.441536 -0.004535 14 6 0 0.275120 1.690648 0.565743 15 1 0 0.056076 2.739534 0.281024 16 1 0 0.632493 1.669091 1.612852 17 6 0 0.752884 -1.054125 0.807199 18 1 0 1.050860 -0.732042 1.823080 19 1 0 0.906426 -2.146360 0.803667 --------------------------------------------------------------------- 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 2.808499 2.431670 1.397538 0.000000 6 C 1.398841 2.425399 2.797353 2.419569 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 H 3.411491 3.897851 3.421507 2.161267 1.089365 10 H 2.159157 3.410298 3.886094 3.405567 2.157964 11 O 4.882256 4.187406 2.900234 2.393712 3.489220 12 S 4.769762 3.735450 2.644773 3.002182 4.235818 13 O 6.108820 4.954261 3.852221 4.255970 5.570111 14 C 4.297824 3.788818 2.493772 1.503938 2.542480 15 H 4.867282 4.618120 3.444749 2.196708 2.702046 16 H 4.865089 4.205715 2.867371 2.183224 3.285744 17 C 3.789705 2.521310 1.480571 2.475988 3.764768 18 H 4.478977 3.267755 2.164696 2.852633 4.186536 19 H 4.070186 2.682549 2.178754 3.432771 4.601815 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483950 0.000000 9 H 2.159599 4.308689 4.985957 0.000000 10 H 1.088817 2.485002 4.307753 2.484216 0.000000 11 O 4.601900 5.924133 4.888021 3.791893 5.509787 12 S 4.974762 5.684585 4.086035 4.875640 5.987318 13 O 6.368694 7.001480 5.131381 6.151426 7.400204 14 C 3.814326 5.386564 4.655376 2.771446 4.694490 15 H 4.088086 5.937468 5.569840 2.477225 4.779943 16 H 4.499481 5.940437 4.960919 3.522872 5.403587 17 C 4.273530 4.671646 2.754757 4.634915 5.361487 18 H 4.845758 5.383816 3.503878 4.946825 5.920595 19 H 4.851568 4.763754 2.457681 5.556569 5.921863 11 12 13 14 15 11 O 0.000000 12 S 1.703202 0.000000 13 O 2.587015 1.457916 0.000000 14 C 1.432286 2.717863 3.663079 0.000000 15 H 1.993796 3.582868 4.480646 1.108696 0.000000 16 H 2.079546 3.098464 3.695345 1.106624 1.803294 17 C 2.716201 1.845913 2.648715 2.796487 3.892847 18 H 2.994588 2.470254 2.835021 2.837621 3.926751 19 H 3.694205 2.444417 2.968781 3.895868 4.986804 16 17 18 19 16 H 0.000000 17 C 2.842442 0.000000 18 H 2.446358 1.106589 0.000000 19 H 3.909921 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): 2.2700180 0.7233331 0.5948444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7377758244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000497 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752833678467E-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 -0.000871072 0.000154735 0.000972226 2 6 -0.000580461 -0.000017421 -0.000189556 3 6 -0.000138361 -0.000275381 -0.000960668 4 6 -0.000005327 -0.000215142 -0.000771845 5 6 -0.000179228 -0.000040673 -0.000029565 6 6 -0.000667704 0.000225710 0.000979472 7 1 -0.000084583 0.000042701 0.000164290 8 1 -0.000059822 -0.000002920 -0.000027518 9 1 0.000001354 -0.000002029 -0.000004305 10 1 -0.000053239 0.000030782 0.000160676 11 8 0.000428662 -0.000107049 -0.000183658 12 16 0.002031338 0.000194242 0.000135780 13 8 0.000426618 0.001001119 0.001826230 14 6 -0.000018735 -0.000220598 -0.000575534 15 1 0.000001204 -0.000020221 -0.000055266 16 1 -0.000033449 -0.000015821 -0.000042434 17 6 -0.000126510 -0.000576607 -0.001143846 18 1 -0.000044945 -0.000125169 -0.000089855 19 1 -0.000025741 -0.000030257 -0.000164623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031338 RMS 0.000535589 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009661236 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52930 # 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 -2.875484 -1.105057 -0.306665 2 6 0 -1.631727 -1.559647 0.138878 3 6 0 -0.622825 -0.636233 0.441879 4 6 0 -0.873594 0.747520 0.319199 5 6 0 -2.127133 1.193264 -0.108892 6 6 0 -3.123293 0.266037 -0.430822 7 1 0 -3.654495 -1.822899 -0.561499 8 1 0 -1.445302 -2.626951 0.239674 9 1 0 -2.324297 2.259967 -0.208966 10 1 0 -4.093042 0.613119 -0.783826 11 8 0 1.357808 1.346177 -0.312729 12 16 0 1.837363 -0.279129 -0.477087 13 8 0 3.202534 -0.433837 0.011272 14 6 0 0.274865 1.688252 0.559414 15 1 0 0.056007 2.737071 0.274026 16 1 0 0.628791 1.666934 1.607802 17 6 0 0.751367 -1.060347 0.794265 18 1 0 1.045975 -0.747691 1.814311 19 1 0 0.903172 -2.152897 0.781879 --------------------------------------------------------------------- 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 2.431738 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 H 3.411266 3.897448 3.421489 2.161248 1.089378 10 H 2.159226 3.410332 3.886597 3.405815 2.157985 11 O 4.891763 4.193458 2.902119 2.395178 3.494245 12 S 4.787705 3.748830 2.650386 3.006221 4.245084 13 O 6.123228 4.965261 3.854836 4.255026 5.573801 14 C 4.298531 3.789564 2.494573 1.503874 2.541898 15 H 4.867524 4.618279 3.445021 2.196477 2.701124 16 H 4.860973 4.204581 2.868884 2.182424 3.281237 17 C 3.790527 2.521502 1.480693 2.476806 3.765663 18 H 4.472593 3.261355 2.163535 2.855829 4.187437 19 H 4.069538 2.681624 2.178196 3.432694 4.601414 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410952 2.483730 0.000000 9 H 2.159484 4.308538 4.985567 0.000000 10 H 1.088802 2.485142 4.307682 2.484156 0.000000 11 O 4.610956 5.935328 4.893702 3.795218 5.520061 12 S 4.990737 5.705336 4.099012 4.882449 6.004989 13 O 6.379762 7.019716 5.144346 6.152313 7.413078 14 C 3.814544 5.387439 4.656413 2.770002 4.694552 15 H 4.087881 5.937950 5.570264 2.475229 4.779627 16 H 4.494066 5.935599 4.960955 3.517536 5.396861 17 C 4.274707 4.672388 2.754483 4.635803 5.362756 18 H 4.842629 5.375404 3.495363 4.949585 5.917061 19 H 4.851217 4.762971 2.456429 5.556231 5.921522 11 12 13 14 15 11 O 0.000000 12 S 1.702529 0.000000 13 O 2.583881 1.458123 0.000000 14 C 1.431926 2.717778 3.657180 0.000000 15 H 1.993377 3.582578 4.474856 1.108768 0.000000 16 H 2.079131 3.097510 3.685960 1.106723 1.803394 17 C 2.717455 1.845541 2.648361 2.799465 3.895453 18 H 3.000970 2.469078 2.828463 2.846611 3.936506 19 H 3.694371 2.443095 2.972553 3.898549 4.988726 16 17 18 19 16 H 0.000000 17 C 2.848671 0.000000 18 H 2.459085 1.106815 0.000000 19 H 3.917722 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): 2.2797422 0.7208410 0.5926385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521448698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755627292742E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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 -0.000762834 0.000144100 0.000868486 2 6 -0.000515730 -0.000005648 -0.000185075 3 6 -0.000126308 -0.000236841 -0.000874300 4 6 -0.000027251 -0.000183940 -0.000658068 5 6 -0.000185427 -0.000028509 0.000042320 6 6 -0.000601296 0.000209165 0.000910995 7 1 -0.000072638 0.000038411 0.000144936 8 1 -0.000052694 -0.000001673 -0.000027686 9 1 -0.000002155 -0.000000831 0.000005496 10 1 -0.000046776 0.000027691 0.000147105 11 8 0.000278255 -0.000126623 -0.000333274 12 16 0.001976094 0.000239287 0.000119745 13 8 0.000344346 0.000822882 0.001805741 14 6 -0.000017216 -0.000202296 -0.000532507 15 1 0.000000652 -0.000017464 -0.000048469 16 1 -0.000022507 -0.000016372 -0.000040047 17 6 -0.000103942 -0.000520383 -0.001096047 18 1 -0.000039265 -0.000118734 -0.000090312 19 1 -0.000023309 -0.000022221 -0.000159038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976094 RMS 0.000502446 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193653 at pt 71 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79843 # 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 -2.884595 -1.103185 -0.296714 2 6 0 -1.637376 -1.560025 0.136707 3 6 0 -0.623995 -0.638715 0.431672 4 6 0 -0.873647 0.745378 0.311831 5 6 0 -2.129293 1.193377 -0.107941 6 6 0 -3.130510 0.268325 -0.420049 7 1 0 -3.667763 -1.819549 -0.542758 8 1 0 -1.452187 -2.627724 0.235660 9 1 0 -2.324793 2.260443 -0.207523 10 1 0 -4.102707 0.617323 -0.764276 11 8 0 1.359793 1.344941 -0.316369 12 16 0 1.845998 -0.277933 -0.476768 13 8 0 3.206053 -0.426903 0.028028 14 6 0 0.274685 1.685895 0.553076 15 1 0 0.055955 2.734714 0.267373 16 1 0 0.626239 1.664572 1.602341 17 6 0 0.749968 -1.066398 0.781019 18 1 0 1.041491 -0.763543 1.805148 19 1 0 0.900036 -2.159189 0.759395 --------------------------------------------------------------------- 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 2.807678 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798350 2.420053 1.398417 7 H 1.089527 2.156733 3.407111 3.887964 3.410819 8 H 2.158572 1.088149 2.163441 3.423204 3.895811 9 H 3.411059 3.897052 3.421462 2.161244 1.089388 10 H 2.159296 3.410348 3.887076 3.406058 2.158003 11 O 4.899851 4.198467 2.903425 2.396323 3.498591 12 S 4.805410 3.762180 2.656368 3.010901 4.254847 13 O 6.136677 4.975397 3.857079 4.254261 5.577608 14 C 4.299088 3.790163 2.495231 1.503808 2.541383 15 H 4.867699 4.618357 3.445193 2.196268 2.700350 16 H 4.857246 4.203577 2.870311 2.181741 3.277201 17 C 3.791161 2.521549 1.480787 2.477659 3.766560 18 H 4.466243 3.254904 2.162374 2.859124 4.188474 19 H 4.068653 2.680522 2.177594 3.432605 4.600957 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483517 0.000000 9 H 2.159371 4.308398 4.985181 0.000000 10 H 1.088788 2.485275 4.307604 2.484109 0.000000 11 O 4.618731 5.944878 4.898371 3.798179 5.528920 12 S 5.006720 5.725600 4.111823 4.889923 6.022561 13 O 6.390316 7.036662 5.156154 6.153663 7.425370 14 C 3.814686 5.388125 4.657268 2.768737 4.694553 15 H 4.087687 5.938325 5.570569 2.473544 4.779342 16 H 4.489179 5.931190 4.960995 3.512728 5.390783 17 C 4.275763 4.672897 2.754022 4.636727 5.363889 18 H 4.839611 5.367018 3.486673 4.952494 5.913670 19 H 4.850692 4.761906 2.454949 5.555862 5.920982 11 12 13 14 15 11 O 0.000000 12 S 1.701718 0.000000 13 O 2.581998 1.458342 0.000000 14 C 1.431657 2.717761 3.651370 0.000000 15 H 1.993042 3.582464 4.469477 1.108824 0.000000 16 H 2.078873 3.095777 3.675346 1.106798 1.803488 17 C 2.718585 1.845261 2.647320 2.802315 3.897941 18 H 3.007965 2.467831 2.820782 2.855770 3.946370 19 H 3.694263 2.441734 2.975471 3.901064 4.990476 16 17 18 19 16 H 0.000000 17 C 2.854484 0.000000 18 H 2.471701 1.107045 0.000000 19 H 3.925134 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): 2.2891299 0.7184363 0.5905229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710245536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758228307242E-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=1.26D-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=9.56D-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 -0.000666307 0.000135527 0.000771875 2 6 -0.000456026 0.000002471 -0.000189719 3 6 -0.000113120 -0.000204820 -0.000797341 4 6 -0.000038790 -0.000158102 -0.000561910 5 6 -0.000182548 -0.000017416 0.000104494 6 6 -0.000540408 0.000195735 0.000854493 7 1 -0.000062644 0.000034383 0.000127088 8 1 -0.000046258 -0.000000747 -0.000029145 9 1 -0.000004269 0.000000163 0.000014015 10 1 -0.000040848 0.000025079 0.000136322 11 8 0.000165584 -0.000146908 -0.000452613 12 16 0.001889375 0.000246196 0.000113457 13 8 0.000260180 0.000708330 0.001771114 14 6 -0.000009208 -0.000185428 -0.000498985 15 1 0.000000721 -0.000015307 -0.000043419 16 1 -0.000013152 -0.000016137 -0.000038521 17 6 -0.000086189 -0.000474804 -0.001039991 18 1 -0.000034649 -0.000112363 -0.000089332 19 1 -0.000021445 -0.000015853 -0.000151881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889375 RMS 0.000472695 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793745 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06760 # 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 -2.893142 -1.101293 -0.287288 2 6 0 -1.642676 -1.560311 0.134283 3 6 0 -0.625107 -0.641022 0.421703 4 6 0 -0.873806 0.743402 0.305117 5 6 0 -2.131578 1.193595 -0.106190 6 6 0 -3.137432 0.270644 -0.409206 7 1 0 -3.680105 -1.816222 -0.525209 8 1 0 -1.458568 -2.628401 0.231095 9 1 0 -2.325645 2.261024 -0.204769 10 1 0 -4.111960 0.621499 -0.744804 11 8 0 1.360916 1.343440 -0.321288 12 16 0 1.854735 -0.276687 -0.476462 13 8 0 3.209081 -0.420392 0.045572 14 6 0 0.274644 1.683584 0.546695 15 1 0 0.055982 2.732448 0.260942 16 1 0 0.624824 1.662102 1.596475 17 6 0 0.748667 -1.072315 0.767631 18 1 0 1.037349 -0.779510 1.795730 19 1 0 0.896983 -2.165264 0.736524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420434 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431860 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 2.163484 3.422934 3.895428 9 H 3.410870 3.896666 3.421427 2.161249 1.089396 10 H 2.159364 3.410346 3.887524 3.406293 2.158016 11 O 4.906616 4.202484 2.904206 2.397167 3.502318 12 S 4.822665 3.775259 2.662529 3.016022 4.264918 13 O 6.149109 4.984659 3.858905 4.253439 5.581274 14 C 4.299527 3.790653 2.495790 1.503742 2.540916 15 H 4.867798 4.618361 3.445290 2.196079 2.699680 16 H 4.853967 4.202797 2.871723 2.181171 3.273578 17 C 3.791631 2.521466 1.480856 2.478541 3.767456 18 H 4.459963 3.248475 2.161224 2.862464 4.189575 19 H 4.067588 2.679278 2.176967 3.432512 4.600465 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483315 0.000000 9 H 2.159260 4.308268 4.984804 0.000000 10 H 1.088774 2.485399 4.307519 2.484069 0.000000 11 O 4.625338 5.952893 4.902054 3.800825 5.536509 12 S 5.022532 5.745172 4.124218 4.897895 6.039884 13 O 6.400202 7.052305 5.166882 6.155149 7.436926 14 C 3.814762 5.388660 4.657987 2.767605 4.694495 15 H 4.087477 5.938584 5.570768 2.472099 4.779055 16 H 4.484806 5.927283 4.961169 3.508340 5.385310 17 C 4.276710 4.673205 2.753390 4.637683 5.364901 18 H 4.836669 5.358722 3.477943 4.955458 5.910374 19 H 4.850036 4.760623 2.453279 5.555482 5.920295 11 12 13 14 15 11 O 0.000000 12 S 1.700808 0.000000 13 O 2.580969 1.458569 0.000000 14 C 1.431460 2.717757 3.645375 0.000000 15 H 1.992784 3.582482 4.464170 1.108866 0.000000 16 H 2.078747 3.093324 3.663395 1.106854 1.803572 17 C 2.719645 1.845042 2.645754 2.805083 3.900355 18 H 3.015522 2.466537 2.812194 2.865072 3.956325 19 H 3.693941 2.440358 2.977883 3.903456 4.992098 16 17 18 19 16 H 0.000000 17 C 2.859958 0.000000 18 H 2.484220 1.107275 0.000000 19 H 3.932215 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): 2.2981699 0.7161475 0.5885201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4959869154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760661482219E-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=1.26D-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 -0.000581507 0.000129036 0.000683114 2 6 -0.000402763 0.000008262 -0.000199009 3 6 -0.000100049 -0.000178204 -0.000728613 4 6 -0.000044050 -0.000136781 -0.000479979 5 6 -0.000174149 -0.000007449 0.000157290 6 6 -0.000485291 0.000184856 0.000805894 7 1 -0.000054295 0.000030761 0.000110883 8 1 -0.000040671 0.000000033 -0.000031211 9 1 -0.000005377 0.000000931 0.000021308 10 1 -0.000035404 0.000022864 0.000127416 11 8 0.000079524 -0.000168018 -0.000546261 12 16 0.001788266 0.000229641 0.000115171 13 8 0.000181026 0.000637773 0.001723653 14 6 0.000001743 -0.000170642 -0.000471697 15 1 0.000001156 -0.000013654 -0.000039601 16 1 -0.000005275 -0.000015476 -0.000037615 17 6 -0.000071994 -0.000436978 -0.000979607 18 1 -0.000030927 -0.000106112 -0.000087306 19 1 -0.000019963 -0.000010842 -0.000143830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788266 RMS 0.000445598 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011443014 at pt 71 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33679 # 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 -2.901132 -1.099373 -0.278428 2 6 0 -1.647623 -1.560518 0.131551 3 6 0 -0.626150 -0.643179 0.411984 4 6 0 -0.874019 0.741570 0.299025 5 6 0 -2.133923 1.193918 -0.103667 6 6 0 -3.144044 0.273009 -0.398287 7 1 0 -3.691554 -1.812903 -0.508908 8 1 0 -1.464458 -2.628999 0.225886 9 1 0 -2.326755 2.261714 -0.200745 10 1 0 -4.120799 0.625679 -0.725356 11 8 0 1.361294 1.341642 -0.327381 12 16 0 1.863468 -0.275489 -0.476136 13 8 0 3.211590 -0.414041 0.063744 14 6 0 0.274777 1.681315 0.540251 15 1 0 0.056129 2.730254 0.254639 16 1 0 0.624500 1.659590 1.590218 17 6 0 0.747449 -1.078126 0.754236 18 1 0 1.033492 -0.795520 1.786168 19 1 0 0.893985 -2.171144 0.713502 --------------------------------------------------------------------- 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 2.806907 2.431912 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 3.422675 3.895058 9 H 3.410696 3.896292 3.421387 2.161261 1.089402 10 H 2.159430 3.410329 3.887944 3.406518 2.158025 11 O 4.912151 4.205560 2.904499 2.397728 3.505484 12 S 4.839348 3.787921 2.668736 3.021444 4.275164 13 O 6.160530 4.993091 3.860314 4.252411 5.584628 14 C 4.299868 3.791060 2.496276 1.503677 2.540477 15 H 4.867813 4.618295 3.445332 2.195908 2.699082 16 H 4.851164 4.202302 2.873170 2.180710 3.270320 17 C 3.791963 2.521271 1.480908 2.479449 3.768353 18 H 4.453779 3.242122 2.160093 2.865806 4.190687 19 H 4.066391 2.677929 2.176328 3.432424 4.599960 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483121 0.000000 9 H 2.159150 4.308148 4.984440 0.000000 10 H 1.088761 2.485514 4.307428 2.484033 0.000000 11 O 4.630883 5.959478 4.904791 3.803193 5.542954 12 S 5.038064 5.763938 4.136053 4.906242 6.056870 13 O 6.409336 7.066692 5.176655 6.156531 7.447659 14 C 3.814776 5.389070 4.658602 2.766569 4.694382 15 H 4.087233 5.938721 5.570871 2.470838 4.778740 16 H 4.480924 5.923922 4.961566 3.504283 5.380401 17 C 4.277568 4.673347 2.752616 4.638668 5.365816 18 H 4.833778 5.350561 3.469277 4.958403 5.907138 19 H 4.849293 4.759180 2.451460 5.555109 5.919510 11 12 13 14 15 11 O 0.000000 12 S 1.699830 0.000000 13 O 2.580503 1.458801 0.000000 14 C 1.431322 2.717731 3.639017 0.000000 15 H 1.992598 3.582597 4.458695 1.108897 0.000000 16 H 2.078736 3.090209 3.650082 1.106891 1.803645 17 C 2.720658 1.844868 2.643819 2.807797 3.902726 18 H 3.023575 2.465221 2.802924 2.874486 3.966346 19 H 3.693438 2.438984 2.980082 3.905749 4.993622 16 17 18 19 16 H 0.000000 17 C 2.865147 0.000000 18 H 2.496645 1.107507 0.000000 19 H 3.939007 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): 2.3068646 0.7139872 0.5866417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278140038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762946149989E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 -0.000507691 0.000124164 0.000602601 2 6 -0.000356188 0.000012521 -0.000209799 3 6 -0.000087712 -0.000155941 -0.000667100 4 6 -0.000045465 -0.000119205 -0.000409872 5 6 -0.000162580 0.000001286 0.000201209 6 6 -0.000435663 0.000175745 0.000762631 7 1 -0.000047310 0.000027587 0.000096357 8 1 -0.000035920 0.000000756 -0.000033410 9 1 -0.000005767 0.000001451 0.000027426 10 1 -0.000030439 0.000020945 0.000119771 11 8 0.000013057 -0.000189060 -0.000617889 12 16 0.001682569 0.000200543 0.000122257 13 8 0.000109562 0.000596055 0.001666237 14 6 0.000013597 -0.000157969 -0.000448544 15 1 0.000001789 -0.000012399 -0.000036640 16 1 0.000001253 -0.000014602 -0.000037137 17 6 -0.000060446 -0.000404919 -0.000918074 18 1 -0.000027916 -0.000100055 -0.000084599 19 1 -0.000018728 -0.000006903 -0.000135426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682569 RMS 0.000420800 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122331 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60598 # 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 -2.908587 -1.097418 -0.270149 2 6 0 -1.652230 -1.560651 0.128487 3 6 0 -0.627119 -0.645208 0.402519 4 6 0 -0.874249 0.739864 0.293518 5 6 0 -2.136276 1.194343 -0.100415 6 6 0 -3.150337 0.275428 -0.387298 7 1 0 -3.702163 -1.809578 -0.493866 8 1 0 -1.469889 -2.629527 0.219992 9 1 0 -2.328037 2.262514 -0.195517 10 1 0 -4.129226 0.629883 -0.705907 11 8 0 1.361030 1.339529 -0.334535 12 16 0 1.872126 -0.274402 -0.475763 13 8 0 3.213574 -0.407660 0.082398 14 6 0 0.275104 1.679084 0.533734 15 1 0 0.056425 2.728114 0.248399 16 1 0 0.625202 1.657083 1.583593 17 6 0 0.746303 -1.083849 0.740927 18 1 0 1.029869 -0.811521 1.776547 19 1 0 0.891025 -2.176848 0.690501 --------------------------------------------------------------------- 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 3.888023 3.410329 8 H 2.158112 1.088171 2.163584 3.422424 3.894703 9 H 3.410535 3.895932 3.421347 2.161276 1.089406 10 H 2.159494 3.410303 3.888344 3.406732 2.158028 11 O 4.916552 4.207751 2.904336 2.398024 3.508139 12 S 4.855393 3.800084 2.674902 3.027062 4.285485 13 O 6.170974 5.000757 3.861326 4.251080 5.587551 14 C 4.300126 3.791402 2.496710 1.503613 2.540054 15 H 4.867739 4.618158 3.445328 2.195752 2.698530 16 H 4.848845 4.202124 2.874681 2.180354 3.267380 17 C 3.792186 2.520988 1.480951 2.480382 3.769254 18 H 4.447712 3.235885 2.158987 2.869119 4.191772 19 H 4.065104 2.676510 2.175688 3.432346 4.599459 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482933 0.000000 9 H 2.159044 4.308035 4.984087 0.000000 10 H 1.088748 2.485621 4.307332 2.484002 0.000000 11 O 4.635464 5.964745 4.906629 3.805317 5.548371 12 S 5.053244 5.781849 4.147258 4.914860 6.073460 13 O 6.417678 7.079892 5.185601 6.157639 7.457522 14 C 3.814735 5.389376 4.659138 2.765599 4.694216 15 H 4.086943 5.938736 5.570884 2.469717 4.778383 16 H 4.477509 5.921120 4.962242 3.500485 5.376015 17 C 4.278356 4.673354 2.751727 4.639681 5.366655 18 H 4.830923 5.342567 3.460752 4.961276 5.903939 19 H 4.848497 4.757624 2.449534 5.554757 5.918667 11 12 13 14 15 11 O 0.000000 12 S 1.698805 0.000000 13 O 2.580392 1.459036 0.000000 14 C 1.431232 2.717660 3.632191 0.000000 15 H 1.992479 3.582776 4.452889 1.108918 0.000000 16 H 2.078822 3.086487 3.635440 1.106913 1.803707 17 C 2.721630 1.844726 2.641651 2.810473 3.905070 18 H 3.032054 2.463898 2.793173 2.883985 3.976411 19 H 3.692765 2.437628 2.982290 3.907960 4.995064 16 17 18 19 16 H 0.000000 17 C 2.870098 0.000000 18 H 2.508983 1.107738 0.000000 19 H 3.945543 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): 2.3152203 0.7119594 0.5848920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3667856523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765098081937E-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 -0.000443793 0.000120395 0.000530443 2 6 -0.000315885 0.000015719 -0.000220011 3 6 -0.000076424 -0.000137211 -0.000611940 4 6 -0.000044461 -0.000104694 -0.000349886 5 6 -0.000149305 0.000008659 0.000236783 6 6 -0.000391064 0.000167669 0.000723113 7 1 -0.000041447 0.000024847 0.000083491 8 1 -0.000031925 0.000001467 -0.000035431 9 1 -0.000005655 0.000001724 0.000032433 10 1 -0.000025938 0.000019236 0.000112996 11 8 -0.000038211 -0.000208882 -0.000670337 12 16 0.001577646 0.000166425 0.000132275 13 8 0.000046180 0.000572171 0.001601855 14 6 0.000025177 -0.000147127 -0.000428237 15 1 0.000002501 -0.000011444 -0.000034296 16 1 0.000006561 -0.000013633 -0.000036943 17 6 -0.000050853 -0.000377264 -0.000857742 18 1 -0.000025450 -0.000094266 -0.000081499 19 1 -0.000017655 -0.000003791 -0.000127066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601855 RMS 0.000398033 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012815022 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87519 # 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 -2.915539 -1.095424 -0.262444 2 6 0 -1.656518 -1.560719 0.125090 3 6 0 -0.628013 -0.647130 0.393308 4 6 0 -0.874469 0.738265 0.288553 5 6 0 -2.138598 1.194862 -0.096489 6 6 0 -3.156313 0.277902 -0.376253 7 1 0 -3.711995 -1.806241 -0.480053 8 1 0 -1.474906 -2.629993 0.213419 9 1 0 -2.329422 2.263417 -0.189168 10 1 0 -4.137245 0.634120 -0.686456 11 8 0 1.360211 1.337092 -0.342631 12 16 0 1.880661 -0.273463 -0.475327 13 8 0 3.215038 -0.401122 0.101405 14 6 0 0.275630 1.676886 0.527142 15 1 0 0.056882 2.726011 0.242166 16 1 0 0.626849 1.654618 1.576629 17 6 0 0.745220 -1.089502 0.727768 18 1 0 1.026440 -0.827477 1.766926 19 1 0 0.888092 -2.182392 0.667634 --------------------------------------------------------------------- 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 2.798567 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 H 3.410384 3.895584 3.421309 2.161295 1.089410 10 H 2.159555 3.410269 3.888728 3.406933 2.158028 11 O 4.919918 4.209123 2.903752 2.398079 3.510339 12 S 4.870777 3.811714 2.680970 3.032796 4.295805 13 O 6.180486 5.007722 3.861964 4.249388 5.589968 14 C 4.300315 3.791692 2.497105 1.503550 2.539637 15 H 4.867575 4.617954 3.445288 2.195610 2.698006 16 H 4.847003 4.202276 2.876278 2.180093 3.264720 17 C 3.792323 2.520637 1.480988 2.481338 3.770162 18 H 4.441772 3.229788 2.157908 2.872384 4.192807 19 H 4.063760 2.675045 2.175053 3.432282 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 H 2.158939 4.307927 4.983747 0.000000 10 H 1.088736 2.485720 4.307233 2.483974 0.000000 11 O 4.639181 5.968810 4.907631 3.807233 5.552874 12 S 5.068030 5.798899 4.157816 4.923662 6.089621 13 O 6.425212 7.091984 5.193842 6.158347 7.466493 14 C 3.814644 5.389598 4.659614 2.764672 4.694001 15 H 4.086600 5.938631 5.570815 2.468702 4.777976 16 H 4.474529 5.918873 4.963226 3.496887 5.372111 17 C 4.279091 4.673255 2.750751 4.640718 5.367437 18 H 4.828095 5.334759 3.452417 4.964045 5.900763 19 H 4.847675 4.755993 2.447533 5.554433 5.917797 11 12 13 14 15 11 O 0.000000 12 S 1.697752 0.000000 13 O 2.580492 1.459273 0.000000 14 C 1.431182 2.717523 3.624844 0.000000 15 H 1.992424 3.582989 4.446653 1.108930 0.000000 16 H 2.078991 3.082218 3.619541 1.106921 1.803756 17 C 2.722559 1.844609 2.639355 2.813125 3.907398 18 H 3.040887 2.462584 2.783110 2.893548 3.986504 19 H 3.691924 2.436301 2.984664 3.910100 4.996434 16 17 18 19 16 H 0.000000 17 C 2.874852 0.000000 18 H 2.521247 1.107967 0.000000 19 H 3.951857 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): 2.3232434 0.7100627 0.5832711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128656951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767130261811E-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 -0.000388680 0.000117288 0.000466530 2 6 -0.000281166 0.000018128 -0.000228357 3 6 -0.000066272 -0.000121406 -0.000562492 4 6 -0.000041891 -0.000092644 -0.000298759 5 6 -0.000135228 0.000014584 0.000264594 6 6 -0.000350996 0.000160048 0.000686350 7 1 -0.000036502 0.000022508 0.000072221 8 1 -0.000028584 0.000002182 -0.000037081 9 1 -0.000005200 0.000001769 0.000036387 10 1 -0.000021871 0.000017668 0.000106841 11 8 -0.000077109 -0.000226452 -0.000705908 12 16 0.001476084 0.000132143 0.000143245 13 8 -0.000009467 0.000558424 0.001533051 14 6 0.000035771 -0.000137735 -0.000409965 15 1 0.000003211 -0.000010713 -0.000032413 16 1 0.000010766 -0.000012622 -0.000036914 17 6 -0.000042781 -0.000353066 -0.000800082 18 1 -0.000023398 -0.000088811 -0.000078238 19 1 -0.000016687 -0.000001294 -0.000119009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533051 RMS 0.000377006 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013515800 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14441 # 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 -2.922023 -1.093392 -0.255290 2 6 0 -1.660513 -1.560726 0.121376 3 6 0 -0.628830 -0.648960 0.384345 4 6 0 -0.874659 0.736756 0.284083 5 6 0 -2.140857 1.195465 -0.091949 6 6 0 -3.161975 0.280429 -0.365165 7 1 0 -3.721117 -1.802889 -0.467406 8 1 0 -1.479557 -2.630402 0.206203 9 1 0 -2.330852 2.264412 -0.181799 10 1 0 -4.144864 0.638393 -0.667011 11 8 0 1.358924 1.334335 -0.351544 12 16 0 1.889045 -0.272686 -0.474815 13 8 0 3.215989 -0.394351 0.120658 14 6 0 0.276350 1.674717 0.520474 15 1 0 0.057504 2.723934 0.235898 16 1 0 0.629346 1.652226 1.569357 17 6 0 0.744195 -1.095098 0.714797 18 1 0 1.023172 -0.843370 1.757341 19 1 0 0.885179 -2.187790 0.644968 --------------------------------------------------------------------- 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 1.398078 7 H 1.089463 2.156710 3.408705 3.888040 3.410032 8 H 2.157796 1.088185 2.163696 3.421946 3.894030 9 H 3.410240 3.895248 3.421277 2.161314 1.089413 10 H 2.159614 3.410233 3.889103 3.407124 2.158025 11 O 4.922360 4.209754 2.902785 2.397919 3.512141 12 S 4.885502 3.822807 2.686900 3.038579 4.306061 13 O 6.189119 5.014051 3.862253 4.247295 5.591826 14 C 4.300445 3.791940 2.497471 1.503488 2.539219 15 H 4.867322 4.617685 3.445215 2.195479 2.697497 16 H 4.845614 4.202757 2.877971 2.179919 3.262298 17 C 3.792390 2.520233 1.481025 2.482315 3.771079 18 H 4.435962 3.223840 2.156856 2.875595 4.193781 19 H 4.062383 2.673556 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 H 2.158837 4.307824 4.983418 0.000000 10 H 1.088724 2.485812 4.307132 2.483950 0.000000 11 O 4.642137 5.971801 4.907871 3.808976 5.556576 12 S 5.082397 5.815109 4.167744 4.932571 6.105331 13 O 6.431935 7.103045 5.201480 6.158567 7.474567 14 C 3.814509 5.389749 4.660046 2.763771 4.693743 15 H 4.086201 5.938412 5.570669 2.467767 4.777513 16 H 4.471948 5.917157 4.964530 3.493436 5.368639 17 C 4.279784 4.673070 2.749708 4.641778 5.368173 18 H 4.825289 5.327144 3.444295 4.966694 5.897602 19 H 4.846847 4.754312 2.445484 5.554143 5.916919 11 12 13 14 15 11 O 0.000000 12 S 1.696685 0.000000 13 O 2.580703 1.459511 0.000000 14 C 1.431168 2.717308 3.616957 0.000000 15 H 1.992427 3.583209 4.439934 1.108933 0.000000 16 H 2.079230 3.077461 3.602489 1.106918 1.803794 17 C 2.723439 1.844511 2.637009 2.815762 3.909718 18 H 3.050005 2.461288 2.772868 2.903162 3.996619 19 H 3.690913 2.435012 2.987307 3.912178 4.997741 16 17 18 19 16 H 0.000000 17 C 2.879453 0.000000 18 H 2.533463 1.108194 0.000000 19 H 3.957988 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): 2.3309398 0.7082928 0.5817757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658040773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769053190450E-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 -0.000341224 0.000114472 0.000410567 2 6 -0.000251337 0.000019938 -0.000234175 3 6 -0.000057248 -0.000108032 -0.000518112 4 6 -0.000038324 -0.000082600 -0.000255508 5 6 -0.000120954 0.000019039 0.000285224 6 6 -0.000314962 0.000152535 0.000651704 7 1 -0.000032298 0.000020525 0.000062462 8 1 -0.000025791 0.000002896 -0.000038262 9 1 -0.000004514 0.000001615 0.000039350 10 1 -0.000018201 0.000016197 0.000101148 11 8 -0.000105616 -0.000241032 -0.000726580 12 16 0.001379428 0.000100531 0.000154114 13 8 -0.000058427 0.000549665 0.001461467 14 6 0.000044977 -0.000129423 -0.000393193 15 1 0.000003862 -0.000010142 -0.000030890 16 1 0.000013978 -0.000011590 -0.000036945 17 6 -0.000035885 -0.000331635 -0.000745970 18 1 -0.000021671 -0.000083721 -0.000074995 19 1 -0.000015793 0.000000765 -0.000111405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461467 RMS 0.000357423 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238422 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41364 # 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 -2.928082 -1.091324 -0.248645 2 6 0 -1.664244 -1.560680 0.117372 3 6 0 -0.629575 -0.650714 0.375615 4 6 0 -0.874804 0.735322 0.280056 5 6 0 -2.143029 1.196139 -0.086865 6 6 0 -3.167335 0.283001 -0.354050 7 1 0 -3.729602 -1.799521 -0.455836 8 1 0 -1.483890 -2.630758 0.198401 9 1 0 -2.332278 2.265484 -0.173521 10 1 0 -4.152095 0.642696 -0.647581 11 8 0 1.357250 1.331276 -0.361148 12 16 0 1.897259 -0.272070 -0.474225 13 8 0 3.216439 -0.387307 0.140068 14 6 0 0.277255 1.672576 0.513728 15 1 0 0.058286 2.721873 0.229555 16 1 0 0.632587 1.649933 1.561805 17 6 0 0.743220 -1.100649 0.702025 18 1 0 1.020038 -0.859197 1.747811 19 1 0 0.882284 -2.193053 0.622528 --------------------------------------------------------------------- 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 2.800796 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 H 3.410101 3.894922 3.421252 2.161334 1.089415 10 H 2.159672 3.410194 3.889472 3.407305 2.158019 11 O 4.923994 4.209729 2.901478 2.397575 3.513609 12 S 4.899589 3.833380 2.692673 3.044356 4.316203 13 O 6.196924 5.019799 3.862212 4.244780 5.593094 14 C 4.300528 3.792158 2.497817 1.503425 2.538795 15 H 4.866985 4.617354 3.445117 2.195357 2.696994 16 H 4.844645 4.203553 2.879770 2.179822 3.260075 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 4.060990 2.672056 2.173820 3.432203 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 H 2.158738 4.307723 4.983099 0.000000 10 H 1.088712 2.485898 4.307030 2.483930 0.000000 11 O 4.644437 5.973853 4.907431 3.810586 5.559592 12 S 5.096337 5.830524 4.177080 4.941517 6.120583 13 O 6.437859 7.113152 5.208605 6.158238 7.481750 14 C 3.814335 5.389844 4.660445 2.762881 4.693446 15 H 4.085746 5.938086 5.570452 2.466893 4.776992 16 H 4.469721 5.915937 4.966151 3.490084 5.365547 17 C 4.280447 4.672816 2.748616 4.642857 5.368874 18 H 4.822502 5.319714 3.436387 4.969223 5.894451 19 H 4.846025 4.752602 2.443409 5.553887 5.916048 11 12 13 14 15 11 O 0.000000 12 S 1.695616 0.000000 13 O 2.580955 1.459750 0.000000 14 C 1.431182 2.717004 3.608537 0.000000 15 H 1.992486 3.583409 4.432712 1.108930 0.000000 16 H 2.079526 3.072280 3.584407 1.106906 1.803821 17 C 2.724266 1.844427 2.634665 2.818396 3.912038 18 H 3.059345 2.460015 2.762552 2.912827 4.006761 19 H 3.689730 2.433766 2.990279 3.914203 4.998990 16 17 18 19 16 H 0.000000 17 C 2.883948 0.000000 18 H 2.545672 1.108420 0.000000 19 H 3.963979 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): 2.3383156 0.7066435 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 341.2252128409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770875078271E-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 -0.000300335 0.000111621 0.000362073 2 6 -0.000225769 0.000021285 -0.000237197 3 6 -0.000049294 -0.000096644 -0.000478227 4 6 -0.000034170 -0.000074246 -0.000219246 5 6 -0.000106906 0.000022068 0.000299223 6 6 -0.000282488 0.000144979 0.000618756 7 1 -0.000028688 0.000018847 0.000054106 8 1 -0.000023454 0.000003589 -0.000038942 9 1 -0.000003684 0.000001294 0.000041405 10 1 -0.000014890 0.000014796 0.000095816 11 8 -0.000125256 -0.000252121 -0.000734145 12 16 0.001287938 0.000073018 0.000164119 13 8 -0.000101251 0.000542495 0.001388351 14 6 0.000052584 -0.000121866 -0.000377544 15 1 0.000004420 -0.000009676 -0.000029650 16 1 0.000016300 -0.000010546 -0.000036933 17 6 -0.000029906 -0.000312430 -0.000695751 18 1 -0.000020200 -0.000079000 -0.000071894 19 1 -0.000014952 0.000002536 -0.000104320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388351 RMS 0.000338963 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990391 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68287 # 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 -2.933758 -1.089225 -0.242461 2 6 0 -1.667743 -1.560585 0.113113 3 6 0 -0.630248 -0.652404 0.367100 4 6 0 -0.874890 0.733947 0.276413 5 6 0 -2.145097 1.196869 -0.081307 6 6 0 -3.172404 0.285609 -0.342916 7 1 0 -3.737524 -1.796137 -0.445233 8 1 0 -1.487954 -2.631064 0.190082 9 1 0 -2.333662 2.266616 -0.164447 10 1 0 -4.158954 0.647021 -0.628170 11 8 0 1.355268 1.327936 -0.371319 12 16 0 1.905295 -0.271605 -0.473553 13 8 0 3.216397 -0.379975 0.159564 14 6 0 0.278329 1.670463 0.506903 15 1 0 0.059217 2.719821 0.223100 16 1 0 0.636464 1.647763 1.554004 17 6 0 0.742293 -1.106168 0.689448 18 1 0 1.017016 -0.874972 1.738336 19 1 0 0.879405 -2.198194 0.600305 --------------------------------------------------------------------- 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 H 3.409966 3.894606 3.421233 2.161353 1.089416 10 H 2.159728 3.410155 3.889837 3.407478 2.158012 11 O 4.924938 4.209136 2.899877 2.397078 3.514803 12 S 4.913078 3.843468 2.698274 3.050083 4.326193 13 O 6.203955 5.025020 3.861861 4.241828 5.593753 14 C 4.300572 3.792353 2.498153 1.503363 2.538360 15 H 4.866566 4.616965 3.444996 2.195242 2.696487 16 H 4.844055 4.204645 2.881678 2.179790 3.258009 17 C 3.792373 2.519313 1.481108 2.484331 3.772938 18 H 4.424712 3.212375 2.154833 2.881866 4.195543 19 H 4.059591 2.670556 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 H 2.158640 4.307625 4.982789 0.000000 10 H 1.088701 2.485979 4.306927 2.483912 0.000000 11 O 4.646189 5.975101 4.906401 3.812102 5.562038 12 S 5.109851 5.845203 4.185881 4.950441 6.135380 13 O 6.443001 7.122381 5.215290 6.157320 7.488061 14 C 3.814128 5.389893 4.660823 2.761993 4.693113 15 H 4.085233 5.937658 5.570170 2.466061 4.776414 16 H 4.467800 5.915164 4.968078 3.486789 5.362779 17 C 4.281083 4.672507 2.747486 4.643954 5.369545 18 H 4.819731 5.312454 3.428677 4.971640 5.891306 19 H 4.845214 4.750877 2.441321 5.553663 5.915189 11 12 13 14 15 11 O 0.000000 12 S 1.694553 0.000000 13 O 2.581201 1.459990 0.000000 14 C 1.431222 2.716604 3.599609 0.000000 15 H 1.992593 3.583567 4.424993 1.108921 0.000000 16 H 2.079865 3.066740 3.565423 1.106886 1.803837 17 C 2.725037 1.844354 2.632360 2.821039 3.914366 18 H 3.068853 2.458769 2.752238 2.922554 4.016946 19 H 3.688373 2.432564 2.993610 3.916187 5.000186 16 17 18 19 16 H 0.000000 17 C 2.888389 0.000000 18 H 2.557927 1.108643 0.000000 19 H 3.969880 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): 2.3453775 0.7051075 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 341.1906086299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772602067069E-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 -0.000265075 0.000108595 0.000320441 2 6 -0.000203798 0.000022264 -0.000237389 3 6 -0.000042335 -0.000086957 -0.000442314 4 6 -0.000029777 -0.000067215 -0.000189179 5 6 -0.000093283 0.000023781 0.000307248 6 6 -0.000253196 0.000137235 0.000587154 7 1 -0.000025559 0.000017421 0.000047027 8 1 -0.000021493 0.000004247 -0.000039121 9 1 -0.000002772 0.000000847 0.000042624 10 1 -0.000011887 0.000013443 0.000090769 11 8 -0.000137274 -0.000259511 -0.000730315 12 16 0.001201693 0.000050148 0.000172986 13 8 -0.000138655 0.000534791 0.001314369 14 6 0.000058483 -0.000114816 -0.000362686 15 1 0.000004859 -0.000009276 -0.000028631 16 1 0.000017837 -0.000009491 -0.000036798 17 6 -0.000024674 -0.000295014 -0.000649402 18 1 -0.000018941 -0.000074632 -0.000069023 19 1 -0.000014153 0.000004141 -0.000097760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314369 RMS 0.000321339 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015798998 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95212 # 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 -2.939093 -1.087099 -0.236677 2 6 0 -1.671040 -1.560448 0.108634 3 6 0 -0.630855 -0.654043 0.358775 4 6 0 -0.874908 0.732620 0.273094 5 6 0 -2.147046 1.197640 -0.075343 6 6 0 -3.177200 0.288242 -0.331770 7 1 0 -3.744953 -1.792741 -0.435472 8 1 0 -1.491796 -2.631324 0.181320 9 1 0 -2.334971 2.267789 -0.154693 10 1 0 -4.165461 0.651356 -0.608778 11 8 0 1.353054 1.324343 -0.381941 12 16 0 1.913153 -0.271273 -0.472801 13 8 0 3.215876 -0.372360 0.179094 14 6 0 0.279555 1.668378 0.499995 15 1 0 0.060282 2.717770 0.216496 16 1 0 0.640865 1.645739 1.545979 17 6 0 0.741409 -1.111667 0.677047 18 1 0 1.014086 -0.890719 1.728907 19 1 0 0.876542 -2.203225 0.578266 --------------------------------------------------------------------- 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 2.798590 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 H 3.409832 3.894296 3.421222 2.161372 1.089417 10 H 2.159783 3.410116 3.890200 3.407644 2.158003 11 O 4.925310 4.208067 2.898028 2.396461 3.515787 12 S 4.926014 3.853113 2.703703 3.055723 4.336000 13 O 6.210263 5.029759 3.861214 4.238435 5.593798 14 C 4.300585 3.792532 2.498485 1.503300 2.537913 15 H 4.866071 4.616520 3.444856 2.195132 2.695971 16 H 4.843797 4.206008 2.883699 2.179814 3.256060 17 C 3.792307 2.518812 1.481158 2.485368 3.773879 18 H 4.419243 3.206825 2.153859 2.884947 4.196346 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 H 2.158543 4.307527 4.982485 0.000000 10 H 1.088689 2.486055 4.306823 2.483896 0.000000 11 O 4.647496 5.975680 4.904869 3.813563 5.564025 12 S 5.122952 5.859216 4.194209 4.959293 6.149738 13 O 6.447387 7.130801 5.221600 6.155786 7.493522 14 C 3.813890 5.389908 4.661188 2.761097 4.692747 15 H 4.084665 5.937136 5.569829 2.465259 4.775776 16 H 4.466134 5.914786 4.970293 3.483508 5.360274 17 C 4.281700 4.672152 2.746326 4.645065 5.370192 18 H 4.816971 5.305340 3.421137 4.973962 5.888163 19 H 4.844419 4.749145 2.439233 5.553468 5.914347 11 12 13 14 15 11 O 0.000000 12 S 1.693504 0.000000 13 O 2.581408 1.460231 0.000000 14 C 1.431283 2.716103 3.590204 0.000000 15 H 1.992743 3.583663 4.416795 1.108908 0.000000 16 H 2.080236 3.060903 3.545671 1.106861 1.803844 17 C 2.725749 1.844288 2.630118 2.823704 3.916712 18 H 3.078486 2.457550 2.741987 2.932360 4.027198 19 H 3.686841 2.431407 2.997314 3.918141 5.001335 16 17 18 19 16 H 0.000000 17 C 2.892826 0.000000 18 H 2.570287 1.108864 0.000000 19 H 3.975744 1.104318 1.750875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521327 0.7036766 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 341.1614541542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774238521897E-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 -0.000234548 0.000105237 0.000284989 2 6 -0.000184915 0.000022943 -0.000234899 3 6 -0.000036260 -0.000078649 -0.000409846 4 6 -0.000025390 -0.000061267 -0.000164529 5 6 -0.000080278 0.000024315 0.000309921 6 6 -0.000226707 0.000129311 0.000556615 7 1 -0.000022814 0.000016193 0.000041085 8 1 -0.000019840 0.000004855 -0.000038828 9 1 -0.000001823 0.000000310 0.000043092 10 1 -0.000009149 0.000012124 0.000085953 11 8 -0.000142801 -0.000263186 -0.000716743 12 16 0.001120446 0.000031915 0.000180628 13 8 -0.000171145 0.000525250 0.001239930 14 6 0.000062669 -0.000108087 -0.000348324 15 1 0.000005168 -0.000008913 -0.000027771 16 1 0.000018690 -0.000008433 -0.000036476 17 6 -0.000020051 -0.000279007 -0.000606674 18 1 -0.000017862 -0.000070586 -0.000066433 19 1 -0.000013389 0.000005676 -0.000091690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239930 RMS 0.000304305 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016690187 at pt 95 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 = 10.22137 # 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 -2.944129 -1.084953 -0.231233 2 6 0 -1.674165 -1.560274 0.103972 3 6 0 -0.631400 -0.655640 0.350612 4 6 0 -0.874853 0.731328 0.270040 5 6 0 -2.148868 1.198439 -0.069042 6 6 0 -3.181739 0.290890 -0.320612 7 1 0 -3.751958 -1.789333 -0.426427 8 1 0 -1.495458 -2.631540 0.172188 9 1 0 -2.336180 2.268986 -0.144368 10 1 0 -4.171635 0.655692 -0.589397 11 8 0 1.350678 1.320528 -0.392904 12 16 0 1.920837 -0.271056 -0.471969 13 8 0 3.214888 -0.364475 0.198618 14 6 0 0.280914 1.666323 0.492998 15 1 0 0.061463 2.715717 0.209711 16 1 0 0.645685 1.643881 1.537755 17 6 0 0.740563 -1.117160 0.664794 18 1 0 1.011229 -0.906470 1.719504 19 1 0 0.873693 -2.208155 0.556361 --------------------------------------------------------------------- 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 2.163934 3.421053 3.892798 9 H 3.409700 3.893992 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890562 3.407804 2.157993 11 O 4.925226 4.206612 2.895978 2.395754 3.516619 12 S 4.938449 3.862361 2.708959 3.061247 4.345603 13 O 6.215895 5.034057 3.860286 4.234603 5.593229 14 C 4.300574 3.792704 2.498820 1.503238 2.537449 15 H 4.865502 4.616025 3.444701 2.195024 2.695440 16 H 4.843823 4.207617 2.885836 2.179883 3.254188 17 C 3.792211 2.518290 1.481214 2.486424 3.774827 18 H 4.413852 3.201366 2.152907 2.888015 4.197112 19 H 4.056804 2.667581 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409838 2.481824 0.000000 9 H 2.158447 4.307428 4.982186 0.000000 10 H 1.088678 2.486128 4.306720 2.483881 0.000000 11 O 4.648460 5.975722 4.902924 3.815005 5.565659 12 S 5.135657 5.872636 4.202130 4.968031 6.163673 13 O 6.451041 7.138477 5.227584 6.153626 7.498162 14 C 3.813626 5.389895 4.661550 2.760185 4.692350 15 H 4.084040 5.936525 5.569432 2.464474 4.775081 16 H 4.464671 5.914747 4.972775 3.480203 5.357972 17 C 4.282299 4.671759 2.745141 4.646189 5.370818 18 H 4.814221 5.298341 3.413727 4.976212 5.885020 19 H 4.843639 4.747414 2.437154 5.553297 5.913520 11 12 13 14 15 11 O 0.000000 12 S 1.692476 0.000000 13 O 2.581553 1.460473 0.000000 14 C 1.431360 2.715501 3.580363 0.000000 15 H 1.992931 3.583682 4.408151 1.108891 0.000000 16 H 2.080629 3.054830 3.525278 1.106832 1.803843 17 C 2.726405 1.844225 2.627953 2.826405 3.919084 18 H 3.088206 2.456358 2.731843 2.942268 4.037545 19 H 3.685136 2.430293 3.001388 3.920074 5.002440 16 17 18 19 16 H 0.000000 17 C 2.897310 0.000000 18 H 2.582817 1.109083 0.000000 19 H 3.981620 1.104424 1.751057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585886 0.7023426 0.5769194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371892673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775787367484E-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 0.000101487 0.000254971 2 6 -0.000168618 0.000023369 -0.000229946 3 6 -0.000030980 -0.000071471 -0.000380317 4 6 -0.000021213 -0.000056165 -0.000144537 5 6 -0.000067975 0.000023838 0.000307884 6 6 -0.000202700 0.000121203 0.000526889 7 1 -0.000020382 0.000015112 0.000036139 8 1 -0.000018438 0.000005403 -0.000038102 9 1 -0.000000873 -0.000000280 0.000042893 10 1 -0.000006633 0.000010831 0.000081315 11 8 -0.000142887 -0.000263281 -0.000695006 12 16 0.001043801 0.000018004 0.000187053 13 8 -0.000199123 0.000513128 0.001165289 14 6 0.000065203 -0.000101552 -0.000334191 15 1 0.000005347 -0.000008566 -0.000027018 16 1 0.000018963 -0.000007378 -0.000035926 17 6 -0.000015921 -0.000264081 -0.000567188 18 1 -0.000016934 -0.000066818 -0.000064150 19 1 -0.000012653 0.000007216 -0.000086054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165289 RMS 0.000287664 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017690714 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49062 # 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 -2.948907 -1.082791 -0.226066 2 6 0 -1.677144 -1.560068 0.099164 3 6 0 -0.631887 -0.657206 0.342584 4 6 0 -0.874719 0.730059 0.267194 5 6 0 -2.150556 1.199250 -0.062464 6 6 0 -3.186040 0.293542 -0.309441 7 1 0 -3.758603 -1.785917 -0.417967 8 1 0 -1.498978 -2.631715 0.162757 9 1 0 -2.337269 2.270192 -0.133576 10 1 0 -4.177500 0.660017 -0.570019 11 8 0 1.348202 1.316525 -0.404114 12 16 0 1.928357 -0.270932 -0.471059 13 8 0 3.213443 -0.356343 0.218107 14 6 0 0.282387 1.664301 0.485909 15 1 0 0.062740 2.713659 0.202717 16 1 0 0.650824 1.642204 1.529354 17 6 0 0.739752 -1.122657 0.652652 18 1 0 1.008428 -0.922263 1.710103 19 1 0 0.870858 -2.212993 0.534528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423441 1.402489 0.000000 4 C 2.798569 2.432448 1.410375 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 2.163994 3.420838 3.892503 9 H 3.409567 3.893691 3.421216 2.161407 1.089419 10 H 2.159889 3.410039 3.890924 3.407960 2.157982 11 O 4.924790 4.204853 2.893773 2.394988 3.517354 12 S 4.950438 3.871261 2.714050 3.066632 4.354987 13 O 6.220898 5.037950 3.859090 4.230336 5.592055 14 C 4.300545 3.792873 2.499166 1.503176 2.536966 15 H 4.864865 4.615481 3.444532 2.194916 2.694890 16 H 4.844085 4.209444 2.888089 2.179985 3.252356 17 C 3.792089 2.517750 1.481276 2.487499 3.775781 18 H 4.408516 3.195968 2.151974 2.891089 4.197855 19 H 4.055424 2.666114 2.171533 3.432209 4.596602 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409733 2.481637 0.000000 9 H 2.158352 4.307329 4.981891 0.000000 10 H 1.088667 2.486199 4.306615 2.483867 0.000000 11 O 4.649172 5.975349 4.900651 3.816460 5.567037 12 S 5.147990 5.885534 4.209708 4.976622 6.177211 13 O 6.453994 7.145467 5.233287 6.150835 7.502011 14 C 3.813338 5.389861 4.661914 2.759251 4.691925 15 H 4.083362 5.935832 5.568985 2.463697 4.774327 16 H 4.463359 5.914991 4.975502 3.476838 5.355816 17 C 4.282883 4.671332 2.743933 4.647326 5.371426 18 H 4.811476 5.291423 3.406404 4.978414 5.881871 19 H 4.842873 4.745688 2.435091 5.553142 5.912708 11 12 13 14 15 11 O 0.000000 12 S 1.691473 0.000000 13 O 2.581622 1.460716 0.000000 14 C 1.431450 2.714798 3.570127 0.000000 15 H 1.993148 3.583613 4.399100 1.108872 0.000000 16 H 2.081033 3.048578 3.504365 1.106802 1.803836 17 C 2.727008 1.844164 2.625874 2.829155 3.921493 18 H 3.097988 2.455192 2.721840 2.952304 4.048021 19 H 3.683260 2.429220 3.005824 3.921998 5.003504 16 17 18 19 16 H 0.000000 17 C 2.901890 0.000000 18 H 2.595581 1.109300 0.000000 19 H 3.987560 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): 2.3647523 0.7010975 0.5759459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172572458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777250431314E-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 -0.000184693 0.000097305 0.000229646 2 6 -0.000154480 0.000023584 -0.000222797 3 6 -0.000026396 -0.000065201 -0.000353246 4 6 -0.000017400 -0.000051710 -0.000128471 5 6 -0.000056440 0.000022521 0.000301768 6 6 -0.000180874 0.000112952 0.000497748 7 1 -0.000018201 0.000014136 0.000032045 8 1 -0.000017238 0.000005881 -0.000036994 9 1 0.000000053 -0.000000894 0.000042110 10 1 -0.000004305 0.000009557 0.000076814 11 8 -0.000138535 -0.000260028 -0.000666605 12 16 0.000971320 0.000007941 0.000192318 13 8 -0.000222900 0.000498050 0.001090614 14 6 0.000066202 -0.000095123 -0.000320045 15 1 0.000005400 -0.000008220 -0.000026315 16 1 0.000018753 -0.000006339 -0.000035128 17 6 -0.000012189 -0.000249949 -0.000530500 18 1 -0.000016135 -0.000063279 -0.000062179 19 1 -0.000011941 0.000008816 -0.000080782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090614 RMS 0.000271276 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018830956 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75988 # 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 -2.953461 -1.080620 -0.221114 2 6 0 -1.680002 -1.559836 0.094242 3 6 0 -0.632320 -0.658749 0.334661 4 6 0 -0.874503 0.728805 0.264500 5 6 0 -2.152107 1.200064 -0.055666 6 6 0 -3.190120 0.296189 -0.298253 7 1 0 -3.764944 -1.782496 -0.409970 8 1 0 -1.502392 -2.631852 0.153092 9 1 0 -2.338223 2.271391 -0.122412 10 1 0 -4.183074 0.664320 -0.550628 11 8 0 1.345683 1.312364 -0.415484 12 16 0 1.935722 -0.270880 -0.470071 13 8 0 3.211552 -0.347991 0.237542 14 6 0 0.283955 1.662313 0.478721 15 1 0 0.064095 2.711594 0.195487 16 1 0 0.656191 1.640723 1.520795 17 6 0 0.738972 -1.128169 0.640585 18 1 0 1.005667 -0.938139 1.700673 19 1 0 0.868034 -2.217745 0.512699 --------------------------------------------------------------------- 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 H 3.409433 3.893391 3.421219 2.161423 1.089420 10 H 2.159941 3.410000 3.891286 3.408114 2.157971 11 O 4.924103 4.202871 2.891453 2.394190 3.518041 12 S 4.962032 3.879860 2.718984 3.071860 4.364144 13 O 6.225311 5.041468 3.857636 4.225644 5.590285 14 C 4.300501 3.793046 2.499528 1.503114 2.536462 15 H 4.864164 4.614893 3.444354 2.194807 2.694318 16 H 4.844537 4.211464 2.890457 2.180113 3.250530 17 C 3.791945 2.517193 1.481346 2.488593 3.776741 18 H 4.403211 3.190603 2.151058 2.894190 4.198592 19 H 4.054055 2.664665 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 2.481449 0.000000 9 H 2.158256 4.307229 4.981597 0.000000 10 H 1.088657 2.486268 4.306511 2.483852 0.000000 11 O 4.649717 5.974672 4.898128 3.817957 5.568248 12 S 5.159975 5.897981 4.217007 4.985039 6.190376 13 O 6.456272 7.151823 5.238743 6.147417 7.505098 14 C 3.813028 5.389811 4.662288 2.758288 4.691471 15 H 4.082631 5.935062 5.568491 2.462919 4.773517 16 H 4.462154 5.915464 4.978452 3.473383 5.353751 17 C 4.283454 4.670875 2.742704 4.648473 5.372015 18 H 4.808732 5.284552 3.399122 4.980595 5.878714 19 H 4.842120 4.743970 2.433048 5.552999 5.911909 11 12 13 14 15 11 O 0.000000 12 S 1.690499 0.000000 13 O 2.581606 1.460961 0.000000 14 C 1.431550 2.713997 3.559539 0.000000 15 H 1.993389 3.583449 4.389683 1.108851 0.000000 16 H 2.081441 3.042198 3.483043 1.106772 1.803825 17 C 2.727560 1.844101 2.623885 2.831966 3.923946 18 H 3.107812 2.454050 2.712002 2.962497 4.058656 19 H 3.681215 2.428184 3.010609 3.923921 5.004531 16 17 18 19 16 H 0.000000 17 C 2.906611 0.000000 18 H 2.608643 1.109516 0.000000 19 H 3.993608 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): 2.3706293 0.6999335 0.5750519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011228344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628762400E-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 -0.000164105 0.000092697 0.000208267 2 6 -0.000142106 0.000023620 -0.000213734 3 6 -0.000022426 -0.000059658 -0.000328188 4 6 -0.000014068 -0.000047735 -0.000115626 5 6 -0.000045703 0.000020541 0.000292173 6 6 -0.000160964 0.000104598 0.000469006 7 1 -0.000016220 0.000013229 0.000028671 8 1 -0.000016196 0.000006289 -0.000035554 9 1 0.000000939 -0.000001509 0.000040826 10 1 -0.000002136 0.000008302 0.000072411 11 8 -0.000130692 -0.000253734 -0.000632919 12 16 0.000902565 0.000001181 0.000196485 13 8 -0.000242748 0.000479904 0.001016038 14 6 0.000065831 -0.000088749 -0.000305694 15 1 0.000005340 -0.000007870 -0.000025617 16 1 0.000018152 -0.000005329 -0.000034080 17 6 -0.000008767 -0.000236372 -0.000496152 18 1 -0.000015445 -0.000059918 -0.000060511 19 1 -0.000011250 0.000010514 -0.000075802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016038 RMS 0.000255048 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020145048 at pt 95 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 = 11.02915 # 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 -2.957823 -1.078445 -0.216321 2 6 0 -1.682762 -1.559581 0.089239 3 6 0 -0.632704 -0.660274 0.326816 4 6 0 -0.874204 0.727559 0.261910 5 6 0 -2.153519 1.200868 -0.048702 6 6 0 -3.193995 0.298821 -0.287043 7 1 0 -3.771032 -1.779073 -0.402317 8 1 0 -1.505729 -2.631954 0.143256 9 1 0 -2.339031 2.272571 -0.110963 10 1 0 -4.188379 0.668594 -0.531214 11 8 0 1.343172 1.308078 -0.426943 12 16 0 1.942943 -0.270881 -0.469006 13 8 0 3.209224 -0.339449 0.256910 14 6 0 0.285600 1.660363 0.471430 15 1 0 0.065507 2.709521 0.188004 16 1 0 0.661706 1.639448 1.512097 17 6 0 0.738219 -1.133707 0.628553 18 1 0 1.002935 -0.954138 1.691182 19 1 0 0.865221 -2.222415 0.490805 --------------------------------------------------------------------- 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 2.431994 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 H 3.409298 3.893092 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891648 3.408266 2.157959 11 O 4.923253 4.200737 2.889057 2.393382 3.518723 12 S 4.973281 3.888203 2.723770 3.076920 4.373066 13 O 6.229169 5.044637 3.855935 4.220535 5.587933 14 C 4.300449 3.793226 2.499911 1.503052 2.535936 15 H 4.863403 4.614264 3.444167 2.194696 2.693722 16 H 4.845138 4.213649 2.892941 2.180258 3.248682 17 C 3.791780 2.516620 1.481423 2.489708 3.777706 18 H 4.397911 3.185239 2.150155 2.897338 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 H 2.158160 4.307126 4.981303 0.000000 10 H 1.088646 2.486336 4.306406 2.483836 0.000000 11 O 4.650168 5.973792 4.895428 3.819517 5.569369 12 S 5.171635 5.910043 4.224083 4.993260 6.203192 13 O 6.457902 7.157589 5.243976 6.143380 7.507451 14 C 3.812697 5.389751 4.662675 2.757293 4.690990 15 H 4.081849 5.934221 5.567956 2.462135 4.772651 16 H 4.461010 5.916116 4.981603 3.469811 5.351728 17 C 4.284012 4.670389 2.741452 4.649632 5.372589 18 H 4.805986 5.277690 3.391834 4.982781 5.875546 19 H 4.841375 4.742263 2.431032 5.552859 5.911118 11 12 13 14 15 11 O 0.000000 12 S 1.689558 0.000000 13 O 2.581502 1.461206 0.000000 14 C 1.431656 2.713100 3.548641 0.000000 15 H 1.993647 3.583186 4.379946 1.108829 0.000000 16 H 2.081845 3.035736 3.461413 1.106743 1.803810 17 C 2.728068 1.844035 2.621990 2.834851 3.926452 18 H 3.117666 2.452931 2.702350 2.972874 4.069485 19 H 3.679005 2.427181 3.015729 3.925850 5.005519 16 17 18 19 16 H 0.000000 17 C 2.911510 0.000000 18 H 2.622059 1.109730 0.000000 19 H 3.999805 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): 2.3762241 0.6988438 0.5742297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882860937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922905563E-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 -0.000145686 0.000087661 0.000190159 2 6 -0.000131196 0.000023499 -0.000203044 3 6 -0.000018979 -0.000054658 -0.000304730 4 6 -0.000011255 -0.000044114 -0.000105357 5 6 -0.000035812 0.000018058 0.000279669 6 6 -0.000142733 0.000096215 0.000440492 7 1 -0.000014399 0.000012366 0.000025879 8 1 -0.000015277 0.000006624 -0.000033835 9 1 0.000001765 -0.000002105 0.000039132 10 1 -0.000000105 0.000007064 0.000068072 11 8 -0.000120230 -0.000244755 -0.000595218 12 16 0.000837096 -0.000002839 0.000199588 13 8 -0.000258848 0.000458765 0.000941706 14 6 0.000064257 -0.000082407 -0.000290972 15 1 0.000005181 -0.000007512 -0.000024883 16 1 0.000017246 -0.000004361 -0.000032795 17 6 -0.000005605 -0.000223156 -0.000463690 18 1 -0.000014844 -0.000056686 -0.000059132 19 1 -0.000010576 0.000012340 -0.000071041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941706 RMS 0.000238925 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021669630 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29841 # 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 -2.962022 -1.076271 -0.211632 2 6 0 -1.685442 -1.559309 0.084183 3 6 0 -0.633044 -0.661788 0.319024 4 6 0 -0.873821 0.726314 0.259380 5 6 0 -2.154792 1.201654 -0.041617 6 6 0 -3.197680 0.301432 -0.275806 7 1 0 -3.776909 -1.775654 -0.394902 8 1 0 -1.509015 -2.632022 0.133306 9 1 0 -2.339683 2.273721 -0.099308 10 1 0 -4.193429 0.672826 -0.511764 11 8 0 1.340712 1.303698 -0.438429 12 16 0 1.950033 -0.270914 -0.467865 13 8 0 3.206468 -0.330748 0.276203 14 6 0 0.287305 1.658454 0.464033 15 1 0 0.066957 2.707439 0.180251 16 1 0 0.667296 1.638389 1.503276 17 6 0 0.737491 -1.139277 0.616519 18 1 0 1.000218 -0.970299 1.681598 19 1 0 0.862416 -2.227002 0.468776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424361 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399083 0.000000 6 C 1.399185 2.424626 2.803385 2.422244 1.397448 7 H 1.089388 2.156516 3.410905 3.887910 3.408876 8 H 2.156518 1.088234 2.164172 3.420203 3.891619 9 H 3.409159 3.892790 3.421232 2.161453 1.089422 10 H 2.160043 3.409924 3.892010 3.408419 2.157947 11 O 4.922317 4.198516 2.886621 2.392586 3.519435 12 S 4.984229 3.896331 2.728418 3.081802 4.381751 13 O 6.232499 5.047476 3.853994 4.215023 5.585013 14 C 4.300392 3.793417 2.500319 1.502991 2.535387 15 H 4.862586 4.613596 3.443973 2.194581 2.693099 16 H 4.845847 4.215978 2.895540 2.180412 3.246784 17 C 3.791595 2.516031 1.481508 2.490843 3.778677 18 H 4.392596 3.179849 2.149264 2.900556 4.200112 19 H 4.051353 2.661824 2.169960 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 H 2.158063 4.307021 4.981007 0.000000 10 H 1.088635 2.486404 4.306300 2.483819 0.000000 11 O 4.650590 5.972801 4.892619 3.821159 5.570467 12 S 5.182993 5.921776 4.230987 5.001267 6.215682 13 O 6.458906 7.162798 5.249006 6.138734 7.509096 14 C 3.812347 5.389685 4.663082 2.756261 4.690482 15 H 4.081019 5.933315 5.567382 2.461338 4.771732 16 H 4.459890 5.916901 4.984933 3.466099 5.349705 17 C 4.284560 4.669877 2.740178 4.650802 5.373147 18 H 4.803236 5.270805 3.384492 4.985001 5.872365 19 H 4.840636 4.740568 2.429047 5.552717 5.910333 11 12 13 14 15 11 O 0.000000 12 S 1.688651 0.000000 13 O 2.581309 1.461453 0.000000 14 C 1.431767 2.712114 3.537473 0.000000 15 H 1.993917 3.582823 4.369933 1.108808 0.000000 16 H 2.082241 3.029233 3.439565 1.106717 1.803793 17 C 2.728537 1.843963 2.620187 2.837819 3.929016 18 H 3.127541 2.451832 2.692898 2.983464 4.080537 19 H 3.676633 2.426208 3.021165 3.927792 5.006467 16 17 18 19 16 H 0.000000 17 C 2.916623 0.000000 18 H 2.635885 1.109943 0.000000 19 H 4.006184 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): 2.3815388 0.6978222 0.5734723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782896419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781133124898E-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 -0.000129044 0.000082252 0.000174652 2 6 -0.000121425 0.000023251 -0.000191025 3 6 -0.000015988 -0.000050096 -0.000282520 4 6 -0.000009027 -0.000040721 -0.000097077 5 6 -0.000026741 0.000015226 0.000264821 6 6 -0.000125982 0.000087846 0.000412080 7 1 -0.000012703 0.000011526 0.000023566 8 1 -0.000014450 0.000006887 -0.000031880 9 1 0.000002520 -0.000002668 0.000037093 10 1 0.000001800 0.000005850 0.000063776 11 8 -0.000107953 -0.000233482 -0.000554615 12 16 0.000774516 -0.000004645 0.000201621 13 8 -0.000271359 0.000434839 0.000867779 14 6 0.000061675 -0.000076092 -0.000275767 15 1 0.000004939 -0.000007145 -0.000024080 16 1 0.000016112 -0.000003446 -0.000031299 17 6 -0.000002660 -0.000210153 -0.000432675 18 1 -0.000014313 -0.000053540 -0.000058021 19 1 -0.000009917 0.000014312 -0.000066431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867779 RMS 0.000222887 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023450878 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56768 # 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 -2.966079 -1.074105 -0.207001 2 6 0 -1.688059 -1.559022 0.079101 3 6 0 -0.633343 -0.663293 0.311263 4 6 0 -0.873356 0.725064 0.256871 5 6 0 -2.155927 1.202413 -0.034452 6 6 0 -3.201186 0.304012 -0.264539 7 1 0 -3.782610 -1.772244 -0.387627 8 1 0 -1.512271 -2.632061 0.123294 9 1 0 -2.340174 2.274832 -0.087518 10 1 0 -4.198239 0.677010 -0.492268 11 8 0 1.338340 1.299251 -0.449889 12 16 0 1.957003 -0.270964 -0.466648 13 8 0 3.203289 -0.321921 0.295417 14 6 0 0.289057 1.656589 0.456526 15 1 0 0.068429 2.705351 0.172218 16 1 0 0.672900 1.637552 1.494348 17 6 0 0.736784 -1.144885 0.604445 18 1 0 0.997509 -0.986662 1.671888 19 1 0 0.859620 -2.231507 0.446544 --------------------------------------------------------------------- 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 H 3.409018 3.892486 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892372 3.408573 2.157935 11 O 4.921365 4.196266 2.884175 2.391819 3.520208 12 S 4.994915 3.904281 2.732939 3.086500 4.390196 13 O 6.235327 5.050000 3.851822 4.209121 5.581541 14 C 4.300333 3.793625 2.500755 1.502931 2.534813 15 H 4.861720 4.612894 3.443774 2.194461 2.692450 16 H 4.846631 4.218428 2.898249 2.180571 3.244816 17 C 3.791391 2.515425 1.481599 2.492001 3.779653 18 H 4.387242 3.174404 2.148382 2.903862 4.200929 19 H 4.050021 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 H 2.157964 4.306914 4.980709 0.000000 10 H 1.088625 2.486472 4.306193 2.483800 0.000000 11 O 4.651038 5.971775 4.889758 3.822897 5.571597 12 S 5.194069 5.933232 4.237767 5.009046 6.227866 13 O 6.459307 7.167480 5.253844 6.133494 7.510056 14 C 3.811980 5.389616 4.663512 2.755189 4.689948 15 H 4.080143 5.932350 5.566773 2.460524 4.770761 16 H 4.458761 5.917779 4.988422 3.462231 5.347642 17 C 4.285096 4.669338 2.738877 4.651984 5.373690 18 H 4.800482 5.263865 3.377051 4.987282 5.869171 19 H 4.839900 4.738888 2.427097 5.552566 5.909550 11 12 13 14 15 11 O 0.000000 12 S 1.687780 0.000000 13 O 2.581030 1.461701 0.000000 14 C 1.431878 2.711043 3.526076 0.000000 15 H 1.994194 3.582361 4.359691 1.108787 0.000000 16 H 2.082623 3.022724 3.417579 1.106694 1.803776 17 C 2.728973 1.843885 2.618475 2.840880 3.931645 18 H 3.137436 2.450752 2.683658 2.994292 4.091840 19 H 3.674101 2.425262 3.026903 3.929749 5.007374 16 17 18 19 16 H 0.000000 17 C 2.921980 0.000000 18 H 2.650168 1.110155 0.000000 19 H 4.012776 1.104883 1.752175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865739 0.6968633 0.5727735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707221082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782259575680E-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 -0.000113824 0.000076512 0.000161165 2 6 -0.000112566 0.000022896 -0.000177946 3 6 -0.000013380 -0.000045859 -0.000261253 4 6 -0.000007379 -0.000037479 -0.000090251 5 6 -0.000018516 0.000012178 0.000248122 6 6 -0.000110540 0.000079569 0.000383694 7 1 -0.000011102 0.000010702 0.000021624 8 1 -0.000013687 0.000007081 -0.000029745 9 1 0.000003197 -0.000003185 0.000034785 10 1 0.000003592 0.000004662 0.000059497 11 8 -0.000094564 -0.000220324 -0.000512110 12 16 0.000714503 -0.000004767 0.000202660 13 8 -0.000280465 0.000408442 0.000794379 14 6 0.000058273 -0.000069820 -0.000260012 15 1 0.000004633 -0.000006772 -0.000023185 16 1 0.000014818 -0.000002595 -0.000029620 17 6 0.000000120 -0.000197242 -0.000402741 18 1 -0.000013840 -0.000050437 -0.000057154 19 1 -0.000009273 0.000016440 -0.000061908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794379 RMS 0.000206941 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025552606 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83695 # 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 -2.970014 -1.071951 -0.202382 2 6 0 -1.690626 -1.558724 0.074019 3 6 0 -0.633604 -0.664794 0.303514 4 6 0 -0.872809 0.723808 0.254350 5 6 0 -2.156923 1.203140 -0.027245 6 6 0 -3.204524 0.306555 -0.253238 7 1 0 -3.788166 -1.768849 -0.380406 8 1 0 -1.515513 -2.632072 0.113268 9 1 0 -2.340501 2.275895 -0.075656 10 1 0 -4.202821 0.681137 -0.472721 11 8 0 1.336087 1.294766 -0.461281 12 16 0 1.963860 -0.271015 -0.465355 13 8 0 3.199694 -0.313001 0.314547 14 6 0 0.290840 1.654771 0.448910 15 1 0 0.069905 2.703257 0.163899 16 1 0 0.678465 1.636943 1.485328 17 6 0 0.736098 -1.150537 0.592299 18 1 0 0.994799 -1.003261 1.662017 19 1 0 0.856830 -2.235922 0.424046 --------------------------------------------------------------------- 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 3.887874 3.408576 8 H 2.156197 1.088247 2.164288 3.419782 3.891016 9 H 3.408874 3.892178 3.421245 2.161481 1.089425 10 H 2.160143 3.409843 3.892734 3.408729 2.157923 11 O 4.920455 4.194037 2.881747 2.391096 3.521066 12 S 5.005374 3.912083 2.737343 3.091010 4.398401 13 O 6.237669 5.052219 3.849423 4.202842 5.577531 14 C 4.300275 3.793851 2.501223 1.502872 2.534214 15 H 4.860809 4.612161 3.443571 2.194335 2.691774 16 H 4.847460 4.220980 2.901069 2.180727 3.242760 17 C 3.791168 2.514800 1.481697 2.493182 3.780635 18 H 4.381831 3.168878 2.147507 2.907276 4.201805 19 H 4.048700 2.659069 2.168955 3.432266 4.594946 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409196 2.480690 0.000000 9 H 2.157863 4.306804 4.980406 0.000000 10 H 1.088614 2.486542 4.306085 2.483778 0.000000 11 O 4.651558 5.970782 4.886899 3.824738 5.572807 12 S 5.204881 5.944454 4.244460 5.016586 6.239760 13 O 6.459121 7.171655 5.258496 6.127675 7.510348 14 C 3.811597 5.389548 4.663968 2.754074 4.689388 15 H 4.079224 5.931332 5.566134 2.459691 4.769742 16 H 4.457595 5.918714 4.992051 3.458191 5.345510 17 C 4.285622 4.668771 2.737548 4.653177 5.374218 18 H 4.797722 5.256840 3.369468 4.989649 5.865966 19 H 4.839164 4.737224 2.425186 5.552398 5.908764 11 12 13 14 15 11 O 0.000000 12 S 1.686945 0.000000 13 O 2.580670 1.461949 0.000000 14 C 1.431989 2.709894 3.514486 0.000000 15 H 1.994471 3.581804 4.349263 1.108768 0.000000 16 H 2.082987 3.016240 3.395527 1.106676 1.803758 17 C 2.729381 1.843798 2.616853 2.844041 3.934344 18 H 3.147348 2.449689 2.674640 3.005382 4.103421 19 H 3.671410 2.424338 3.032924 3.931725 5.008235 16 17 18 19 16 H 0.000000 17 C 2.927604 0.000000 18 H 2.664951 1.110367 0.000000 19 H 4.019604 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): 2.3913278 0.6959627 0.5721279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652210583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783302432432E-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 -0.000099776 0.000070525 0.000149184 2 6 -0.000104369 0.000022464 -0.000164078 3 6 -0.000011100 -0.000041905 -0.000240663 4 6 -0.000006313 -0.000034302 -0.000084448 5 6 -0.000011118 0.000009035 0.000230070 6 6 -0.000096277 0.000071421 0.000355277 7 1 -0.000009572 0.000009885 0.000019958 8 1 -0.000012967 0.000007209 -0.000027475 9 1 0.000003791 -0.000003650 0.000032270 10 1 0.000005278 0.000003508 0.000055217 11 8 -0.000080685 -0.000205672 -0.000468541 12 16 0.000656745 -0.000003698 0.000202697 13 8 -0.000286278 0.000379958 0.000721685 14 6 0.000054242 -0.000063620 -0.000243690 15 1 0.000004280 -0.000006395 -0.000022183 16 1 0.000013418 -0.000001818 -0.000027794 17 6 0.000002756 -0.000184325 -0.000373561 18 1 -0.000013415 -0.000047350 -0.000056509 19 1 -0.000008639 0.000018728 -0.000057415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721685 RMS 0.000191107 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028055074 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10622 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973841 -1.069817 -0.197739 2 6 0 -1.693154 -1.558419 0.068961 3 6 0 -0.633831 -0.666290 0.295763 4 6 0 -0.872183 0.722542 0.251789 5 6 0 -2.157784 1.203829 -0.020028 6 6 0 -3.207703 0.309055 -0.241904 7 1 0 -3.793598 -1.765475 -0.373164 8 1 0 -1.518755 -2.632060 0.103274 9 1 0 -2.340660 2.276906 -0.063777 10 1 0 -4.207183 0.685199 -0.453120 11 8 0 1.333978 1.290267 -0.472569 12 16 0 1.970615 -0.271052 -0.463986 13 8 0 3.195688 -0.304019 0.333594 14 6 0 0.292644 1.653004 0.441185 15 1 0 0.071370 2.701160 0.155292 16 1 0 0.683948 1.636565 1.476228 17 6 0 0.735429 -1.156234 0.580048 18 1 0 0.992085 -1.020128 1.651955 19 1 0 0.854046 -2.240242 0.401225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425289 1.403388 0.000000 4 C 2.798499 2.431092 1.409823 0.000000 5 C 2.422188 2.802466 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 H 3.408727 3.891864 3.421248 2.161494 1.089428 10 H 2.160192 3.409799 3.893096 3.408888 2.157911 11 O 4.919637 4.191873 2.879361 2.390429 3.522026 12 S 5.015632 3.919765 2.741637 3.095329 4.406365 13 O 6.239539 5.054139 3.846802 4.196199 5.572999 14 C 4.300222 3.794099 2.501725 1.502814 2.533590 15 H 4.859857 4.611401 3.443365 2.194204 2.691072 16 H 4.848308 4.223617 2.903994 2.180878 3.240600 17 C 3.790925 2.514156 1.481802 2.494388 3.781623 18 H 4.376347 3.163248 2.146639 2.910817 4.202760 19 H 4.047392 2.657727 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 H 2.157761 4.306691 4.980098 0.000000 10 H 1.088604 2.486613 4.305975 2.483753 0.000000 11 O 4.652187 5.969881 4.884089 3.826687 5.574132 12 S 5.215441 5.955477 4.251099 5.023878 6.251378 13 O 6.458364 7.175338 5.262964 6.121293 7.509991 14 C 3.811199 5.389484 4.664453 2.752914 4.688803 15 H 4.078266 5.930267 5.565468 2.458836 4.768677 16 H 4.456367 5.919674 4.995804 3.453970 5.343280 17 C 4.286136 4.668177 2.736187 4.654384 5.374731 18 H 4.794960 5.249706 3.361704 4.992130 5.862752 19 H 4.838423 4.735576 2.423320 5.552208 5.907974 11 12 13 14 15 11 O 0.000000 12 S 1.686148 0.000000 13 O 2.580234 1.462198 0.000000 14 C 1.432097 2.708673 3.502739 0.000000 15 H 1.994746 3.581156 4.338693 1.108750 0.000000 16 H 2.083332 3.009808 3.373473 1.106663 1.803742 17 C 2.729767 1.843703 2.615317 2.847308 3.937116 18 H 3.157281 2.448641 2.665850 3.016756 4.115301 19 H 3.668562 2.423433 3.039213 3.933718 5.009044 16 17 18 19 16 H 0.000000 17 C 2.933516 0.000000 18 H 2.680270 1.110577 0.000000 19 H 4.026686 1.105044 1.752729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957972 0.6951167 0.5715310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614716935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261978882E-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 -0.000086649 0.000064331 0.000138241 2 6 -0.000096721 0.000021962 -0.000149691 3 6 -0.000009106 -0.000038129 -0.000220580 4 6 -0.000005781 -0.000031171 -0.000079272 5 6 -0.000004568 0.000005882 0.000211075 6 6 -0.000083061 0.000063516 0.000326823 7 1 -0.000008100 0.000009073 0.000018491 8 1 -0.000012273 0.000007276 -0.000025106 9 1 0.000004293 -0.000004056 0.000029603 10 1 0.000006851 0.000002396 0.000050943 11 8 -0.000066815 -0.000189967 -0.000424668 12 16 0.000601054 -0.000001815 0.000201825 13 8 -0.000288973 0.000349807 0.000649815 14 6 0.000049719 -0.000057511 -0.000226780 15 1 0.000003899 -0.000006018 -0.000021066 16 1 0.000011972 -0.000001119 -0.000025850 17 6 0.000005309 -0.000171397 -0.000344841 18 1 -0.000013026 -0.000044234 -0.000056059 19 1 -0.000008024 0.000021176 -0.000052905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649815 RMS 0.000175428 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031062210 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37549 # 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 -2.977573 -1.067706 -0.193039 2 6 0 -1.695651 -1.558110 0.063948 3 6 0 -0.634026 -0.667784 0.287996 4 6 0 -0.871479 0.721266 0.249166 5 6 0 -2.158511 1.204475 -0.012830 6 6 0 -3.210727 0.311506 -0.230536 7 1 0 -3.798925 -1.762129 -0.365835 8 1 0 -1.522007 -2.632025 0.093351 9 1 0 -2.340652 2.277859 -0.051933 10 1 0 -4.211332 0.689189 -0.433467 11 8 0 1.332034 1.285776 -0.483726 12 16 0 1.977274 -0.271064 -0.462540 13 8 0 3.191274 -0.295008 0.352555 14 6 0 0.294458 1.651292 0.433351 15 1 0 0.072812 2.699063 0.146398 16 1 0 0.689311 1.636422 1.467062 17 6 0 0.734778 -1.161979 0.567666 18 1 0 0.989362 -1.037293 1.641671 19 1 0 0.851268 -2.244457 0.378026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403540 0.000000 4 C 2.798500 2.430868 1.409734 0.000000 5 C 2.422013 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 H 3.408576 3.891544 3.421248 2.161507 1.089430 10 H 2.160242 3.409754 3.893456 3.409051 2.157899 11 O 4.918953 4.189810 2.877037 2.389827 3.523104 12 S 5.025713 3.927348 2.745830 3.099458 4.414088 13 O 6.240947 5.055765 3.843963 4.189208 5.567958 14 C 4.300175 3.794371 2.502264 1.502758 2.532939 15 H 4.858870 4.610616 3.443157 2.194067 2.690344 16 H 4.849153 4.226323 2.907023 2.181020 3.238325 17 C 3.790661 2.513491 1.481913 2.495619 3.782618 18 H 4.370774 3.157492 2.145777 2.914503 4.203808 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 H 2.157655 4.306576 4.979784 0.000000 10 H 1.088593 2.486687 4.305864 2.483724 0.000000 11 O 4.652955 5.969117 4.881366 3.828746 5.575603 12 S 5.225761 5.966331 4.257713 5.030914 6.262729 13 O 6.457048 7.178538 5.267243 6.114365 7.508998 14 C 3.810787 5.389427 4.664970 2.751707 4.688193 15 H 4.077271 5.929162 5.564779 2.457957 4.767570 16 H 4.455057 5.920635 4.999665 3.449560 5.340932 17 C 4.286641 4.667554 2.734792 4.655605 5.375229 18 H 4.792198 5.242438 3.353720 4.994749 5.859535 19 H 4.837675 4.733948 2.421504 5.551988 5.907175 11 12 13 14 15 11 O 0.000000 12 S 1.685389 0.000000 13 O 2.579732 1.462446 0.000000 14 C 1.432200 2.707387 3.490868 0.000000 15 H 1.995013 3.580424 4.328022 1.108735 0.000000 16 H 2.083655 3.003451 3.351473 1.106656 1.803727 17 C 2.730136 1.843597 2.613864 2.850687 3.939963 18 H 3.167236 2.447607 2.657297 3.028435 4.127501 19 H 3.665556 2.422545 3.045756 3.935729 5.009794 16 17 18 19 16 H 0.000000 17 C 2.939732 0.000000 18 H 2.696158 1.110787 0.000000 19 H 4.034037 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): 2.3999777 0.6943222 0.5709790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592047755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000126 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138668640E-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 -0.000074295 0.000058022 0.000127953 2 6 -0.000089459 0.000021412 -0.000135006 3 6 -0.000007355 -0.000034532 -0.000200830 4 6 -0.000005743 -0.000028038 -0.000074392 5 6 0.000001154 0.000002807 0.000191498 6 6 -0.000070826 0.000055878 0.000298368 7 1 -0.000006665 0.000008272 0.000017145 8 1 -0.000011590 0.000007291 -0.000022687 9 1 0.000004704 -0.000004402 0.000026859 10 1 0.000008321 0.000001330 0.000046670 11 8 -0.000053395 -0.000173522 -0.000381058 12 16 0.000547274 0.000000432 0.000200007 13 8 -0.000288681 0.000318450 0.000578969 14 6 0.000044880 -0.000051540 -0.000209364 15 1 0.000003502 -0.000005649 -0.000019828 16 1 0.000010511 -0.000000510 -0.000023829 17 6 0.000007751 -0.000158417 -0.000316357 18 1 -0.000012668 -0.000041070 -0.000055793 19 1 -0.000007420 0.000023786 -0.000048326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578969 RMS 0.000159948 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034717167 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64476 # 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 -2.981218 -1.065625 -0.188254 2 6 0 -1.698123 -1.557798 0.059001 3 6 0 -0.634191 -0.669274 0.280206 4 6 0 -0.870701 0.719978 0.246461 5 6 0 -2.159106 1.205075 -0.005675 6 6 0 -3.213603 0.313903 -0.219136 7 1 0 -3.804157 -1.758818 -0.358364 8 1 0 -1.525275 -2.631971 0.083539 9 1 0 -2.340477 2.278752 -0.040164 10 1 0 -4.215272 0.693100 -0.413765 11 8 0 1.330271 1.281315 -0.494728 12 16 0 1.983843 -0.271040 -0.461018 13 8 0 3.186457 -0.285997 0.371429 14 6 0 0.296272 1.649639 0.425413 15 1 0 0.074217 2.696969 0.137218 16 1 0 0.694525 1.636516 1.457841 17 6 0 0.734143 -1.167770 0.555127 18 1 0 0.986630 -1.054779 1.631135 19 1 0 0.848495 -2.248554 0.354403 --------------------------------------------------------------------- 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 3.412266 3.887854 3.408115 8 H 2.155709 1.088268 2.164460 3.419149 3.890068 9 H 3.408422 3.891216 3.421243 2.161520 1.089434 10 H 2.160291 3.409705 3.893815 3.409219 2.157886 11 O 4.918434 4.187881 2.874793 2.389297 3.524307 12 S 5.035632 3.934848 2.749928 3.103396 4.421570 13 O 6.241897 5.057095 3.840908 4.181882 5.562424 14 C 4.300138 3.794670 2.502839 1.502704 2.532263 15 H 4.857853 4.609810 3.442947 2.193923 2.689591 16 H 4.849977 4.229085 2.910151 2.181150 3.235928 17 C 3.790376 2.512803 1.482031 2.496876 3.783621 18 H 4.365101 3.151592 2.144920 2.918350 4.204967 19 H 4.044811 2.655121 2.167485 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 H 2.157548 4.306458 4.979464 0.000000 10 H 1.088583 2.486762 4.305751 2.483692 0.000000 11 O 4.653883 5.968531 4.878765 3.830914 5.577239 12 S 5.235848 5.977036 4.264322 5.037688 6.273820 13 O 6.455185 7.181259 5.271327 6.106910 7.507380 14 C 3.810361 5.389379 4.665522 2.750453 4.687559 15 H 4.076243 5.928021 5.564069 2.457055 4.766423 16 H 4.453652 5.921574 5.003619 3.444956 5.338450 17 C 4.287135 4.666901 2.733358 4.656841 5.375713 18 H 4.789441 5.235018 3.345482 4.997530 5.856319 19 H 4.836918 4.732341 2.419744 5.551732 5.906365 11 12 13 14 15 11 O 0.000000 12 S 1.684666 0.000000 13 O 2.579171 1.462694 0.000000 14 C 1.432297 2.706042 3.478904 0.000000 15 H 1.995270 3.579614 4.317289 1.108723 0.000000 16 H 2.083955 2.997187 3.329576 1.106655 1.803715 17 C 2.730491 1.843482 2.612492 2.854181 3.942887 18 H 3.177219 2.446586 2.648986 3.040434 4.140037 19 H 3.662391 2.421670 3.052538 3.937754 5.010477 16 17 18 19 16 H 0.000000 17 C 2.946266 0.000000 18 H 2.712642 1.110995 0.000000 19 H 4.041665 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): 2.4038637 0.6935772 0.5704688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581953972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785933163526E-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 -0.000062605 0.000051671 0.000118021 2 6 -0.000082482 0.000020837 -0.000120272 3 6 -0.000005792 -0.000031084 -0.000181325 4 6 -0.000006164 -0.000024899 -0.000069589 5 6 0.000006066 -0.000000115 0.000171703 6 6 -0.000059496 0.000048562 0.000269947 7 1 -0.000005263 0.000007487 0.000015869 8 1 -0.000010907 0.000007252 -0.000020255 9 1 0.000005023 -0.000004689 0.000024084 10 1 0.000009681 0.000000320 0.000042398 11 8 -0.000040772 -0.000156697 -0.000338222 12 16 0.000495242 0.000002738 0.000197245 13 8 -0.000285488 0.000286337 0.000509347 14 6 0.000039859 -0.000045749 -0.000191489 15 1 0.000003104 -0.000005288 -0.000018475 16 1 0.000009071 0.000000012 -0.000021759 17 6 0.000010092 -0.000145398 -0.000287899 18 1 -0.000012335 -0.000037837 -0.000055681 19 1 -0.000006833 0.000026542 -0.000043649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509347 RMS 0.000144719 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039199573 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91403 # 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 -2.984779 -1.063579 -0.183362 2 6 0 -1.700572 -1.557486 0.054137 3 6 0 -0.634327 -0.670761 0.272385 4 6 0 -0.869851 0.718680 0.243662 5 6 0 -2.159572 1.205628 0.001416 6 6 0 -3.216332 0.316241 -0.207708 7 1 0 -3.809302 -1.755550 -0.350708 8 1 0 -1.528562 -2.631901 0.073870 9 1 0 -2.340136 2.279581 -0.028510 10 1 0 -4.219005 0.696927 -0.394024 11 8 0 1.328702 1.276902 -0.505558 12 16 0 1.990324 -0.270973 -0.459419 13 8 0 3.181241 -0.277015 0.390215 14 6 0 0.298079 1.648048 0.417372 15 1 0 0.075577 2.694882 0.127757 16 1 0 0.699566 1.636850 1.448575 17 6 0 0.733524 -1.173607 0.542411 18 1 0 0.983888 -1.072609 1.620320 19 1 0 0.845727 -2.252520 0.330315 --------------------------------------------------------------------- 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 2.805603 2.423152 1.396955 7 H 1.089342 2.156356 3.412547 3.887861 3.407958 8 H 2.155544 1.088276 2.164518 3.418937 3.889737 9 H 3.408264 3.890882 3.421234 2.161534 1.089438 10 H 2.160341 3.409653 3.894173 3.409392 2.157873 11 O 4.918108 4.186110 2.872642 2.388845 3.525643 12 S 5.045402 3.942280 2.753936 3.107144 4.428810 13 O 6.242393 5.058127 3.837639 4.174234 5.556408 14 C 4.300112 3.794996 2.503453 1.502651 2.531561 15 H 4.856810 4.608987 3.442736 2.193773 2.688815 16 H 4.850766 4.231892 2.913376 2.181266 3.233402 17 C 3.790070 2.512090 1.482155 2.498162 3.784631 18 H 4.359320 3.145531 2.144069 2.922371 4.206252 19 H 4.043541 2.653863 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 H 2.157437 4.306338 4.979136 0.000000 10 H 1.088572 2.486840 4.305636 2.483656 0.000000 11 O 4.654989 5.968151 4.876314 3.833186 5.579056 12 S 5.245708 5.987608 4.270941 5.044195 6.284654 13 O 6.452782 7.183503 5.275206 6.098944 7.505147 14 C 3.809923 5.389342 4.666110 2.749149 4.686901 15 H 4.075185 5.926850 5.563343 2.456128 4.765240 16 H 4.452138 5.922473 5.007655 3.440156 5.335819 17 C 4.287620 4.666217 2.731883 4.658094 5.376183 18 H 4.786694 5.227431 3.336961 5.000496 5.853113 19 H 4.836148 4.730758 2.418045 5.551434 5.905541 11 12 13 14 15 11 O 0.000000 12 S 1.683980 0.000000 13 O 2.578559 1.462941 0.000000 14 C 1.432388 2.704644 3.466876 0.000000 15 H 1.995514 3.578733 4.306530 1.108713 0.000000 16 H 2.084230 2.991035 3.307827 1.106661 1.803705 17 C 2.730836 1.843355 2.611199 2.857793 3.945888 18 H 3.187233 2.445577 2.640925 3.052768 4.152922 19 H 3.659066 2.420807 3.059547 3.939788 5.011082 16 17 18 19 16 H 0.000000 17 C 2.953126 0.000000 18 H 2.729745 1.111202 0.000000 19 H 4.049577 1.105273 1.753679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074491 0.6928797 0.5699979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582580831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646355214E-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 -0.000051504 0.000045354 0.000108174 2 6 -0.000075710 0.000020253 -0.000105695 3 6 -0.000004397 -0.000027790 -0.000162007 4 6 -0.000006994 -0.000021738 -0.000064674 5 6 0.000010197 -0.000002841 0.000151989 6 6 -0.000049030 0.000041615 0.000241646 7 1 -0.000003890 0.000006720 0.000014620 8 1 -0.000010217 0.000007171 -0.000017842 9 1 0.000005252 -0.000004916 0.000021318 10 1 0.000010928 -0.000000629 0.000038141 11 8 -0.000029206 -0.000139804 -0.000296561 12 16 0.000444910 0.000004824 0.000193594 13 8 -0.000279559 0.000253912 0.000441112 14 6 0.000034771 -0.000040177 -0.000173242 15 1 0.000002715 -0.000004943 -0.000017012 16 1 0.000007677 0.000000441 -0.000019670 17 6 0.000012345 -0.000132367 -0.000259346 18 1 -0.000012023 -0.000034518 -0.000055706 19 1 -0.000006263 0.000029434 -0.000038841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444910 RMS 0.000129806 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044781000 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18330 # 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 -2.988261 -1.061572 -0.178343 2 6 0 -1.703002 -1.557177 0.049374 3 6 0 -0.634437 -0.672242 0.264532 4 6 0 -0.868932 0.717373 0.240758 5 6 0 -2.159910 1.206132 0.008424 6 6 0 -3.218917 0.318518 -0.196257 7 1 0 -3.814363 -1.752332 -0.342830 8 1 0 -1.531870 -2.631817 0.064376 9 1 0 -2.339634 2.280346 -0.017001 10 1 0 -4.222535 0.700663 -0.374252 11 8 0 1.327335 1.272552 -0.516203 12 16 0 1.996721 -0.270856 -0.457743 13 8 0 3.175627 -0.268089 0.408910 14 6 0 0.299871 1.646525 0.409232 15 1 0 0.076881 2.692804 0.118021 16 1 0 0.704415 1.637426 1.439274 17 6 0 0.732920 -1.179485 0.529501 18 1 0 0.981138 -1.090798 1.609200 19 1 0 0.842964 -2.256338 0.305728 --------------------------------------------------------------------- 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 2.430202 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 H 3.408103 3.890539 3.421218 2.161547 1.089442 10 H 2.160390 3.409597 3.894529 3.409570 2.157860 11 O 4.917993 4.184518 2.870596 2.388474 3.527113 12 S 5.055031 3.949651 2.757859 3.110703 4.435808 13 O 6.242435 5.058857 3.834158 4.166278 5.549926 14 C 4.300098 3.795353 2.504106 1.502600 2.530833 15 H 4.855745 4.608149 3.442523 2.193616 2.688018 16 H 4.851508 4.234733 2.916695 2.181366 3.230744 17 C 3.789740 2.511352 1.482285 2.499475 3.785651 18 H 4.353423 3.139295 2.143223 2.926581 4.207678 19 H 4.042285 2.652637 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 H 2.157323 4.306215 4.978801 0.000000 10 H 1.088561 2.486921 4.305519 2.483615 0.000000 11 O 4.656282 5.968002 4.874036 3.835559 5.581063 12 S 5.255342 5.998056 4.277582 5.050432 6.295234 13 O 6.449847 7.185266 5.278868 6.090486 7.502308 14 C 3.809474 5.389318 4.666735 2.747797 4.686220 15 H 4.074100 5.925656 5.562602 2.455177 4.764025 16 H 4.450507 5.923319 5.011762 3.435158 5.333032 17 C 4.288094 4.665501 2.730363 4.659365 5.376640 18 H 4.783964 5.219663 3.328127 5.003666 5.849926 19 H 4.835364 4.729201 2.416417 5.551088 5.904702 11 12 13 14 15 11 O 0.000000 12 S 1.683331 0.000000 13 O 2.577904 1.463186 0.000000 14 C 1.432470 2.703201 3.454811 0.000000 15 H 1.995743 3.577788 4.295780 1.108705 0.000000 16 H 2.084480 2.985008 3.286264 1.106673 1.803699 17 C 2.731174 1.843217 2.609982 2.861526 3.948965 18 H 3.197282 2.444579 2.633121 3.065450 4.166166 19 H 3.655578 2.419955 3.066773 3.941827 5.011598 16 17 18 19 16 H 0.000000 17 C 2.960320 0.000000 18 H 2.747482 1.111408 0.000000 19 H 4.057773 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): 2.4107272 0.6922287 0.5695644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592449032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279373438E-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=1.25D-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 -0.000040935 0.000039132 0.000098228 2 6 -0.000069117 0.000019668 -0.000091466 3 6 -0.000003132 -0.000024627 -0.000142853 4 6 -0.000008169 -0.000018579 -0.000059503 5 6 0.000013555 -0.000005333 0.000132599 6 6 -0.000039391 0.000035088 0.000213568 7 1 -0.000002545 0.000005978 0.000013361 8 1 -0.000009519 0.000007050 -0.000015485 9 1 0.000005393 -0.000005088 0.000018595 10 1 0.000012056 -0.000001513 0.000033914 11 8 -0.000018880 -0.000123112 -0.000256399 12 16 0.000396251 0.000006475 0.000189083 13 8 -0.000271037 0.000221593 0.000374455 14 6 0.000029708 -0.000034873 -0.000154715 15 1 0.000002347 -0.000004617 -0.000015451 16 1 0.000006351 0.000000778 -0.000017588 17 6 0.000014504 -0.000119363 -0.000230610 18 1 -0.000011731 -0.000031101 -0.000055850 19 1 -0.000005710 0.000032444 -0.000033883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396251 RMS 0.000115276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051845865 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45257 # 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 -2.991662 -1.059609 -0.173184 2 6 0 -1.705411 -1.556872 0.044727 3 6 0 -0.634520 -0.673715 0.256645 4 6 0 -0.867948 0.716058 0.237743 5 6 0 -2.160124 1.206585 0.015336 6 6 0 -3.221359 0.320729 -0.184788 7 1 0 -3.819341 -1.749170 -0.334702 8 1 0 -1.535197 -2.631722 0.055084 9 1 0 -2.338972 2.281047 -0.005663 10 1 0 -4.225860 0.704306 -0.354463 11 8 0 1.326177 1.268279 -0.526653 12 16 0 2.003035 -0.270683 -0.455988 13 8 0 3.169620 -0.259242 0.427513 14 6 0 0.301643 1.645072 0.400999 15 1 0 0.078122 2.690739 0.108016 16 1 0 0.709058 1.638246 1.429947 17 6 0 0.732332 -1.185402 0.516382 18 1 0 0.978383 -1.109361 1.597751 19 1 0 0.840205 -2.259989 0.280614 --------------------------------------------------------------------- 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 H 3.407939 3.890188 3.421196 2.161561 1.089447 10 H 2.160440 3.409536 3.894884 3.409753 2.157846 11 O 4.918103 4.183119 2.868664 2.388186 3.528719 12 S 5.064522 3.956965 2.761699 3.114076 4.442563 13 O 6.242021 5.059279 3.830465 4.158026 5.542988 14 C 4.300099 3.795740 2.504798 1.502552 2.530080 15 H 4.854664 4.607298 3.442310 2.193454 2.687201 16 H 4.852194 4.237603 2.920103 2.181451 3.227950 17 C 3.789388 2.510586 1.482421 2.500817 3.786681 18 H 4.347406 3.132874 2.142383 2.930991 4.209260 19 H 4.041046 2.651449 2.166023 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 H 2.157206 4.306090 4.978457 0.000000 10 H 1.088550 2.487005 4.305400 2.483570 0.000000 11 O 4.657769 5.968098 4.871949 3.838026 5.583263 12 S 5.264753 6.008386 4.284249 5.056397 6.305557 13 O 6.446386 7.186545 5.282298 6.081554 7.498869 14 C 3.809013 5.389308 4.667398 2.746395 4.685515 15 H 4.072991 5.924442 5.561851 2.454204 4.762779 16 H 4.448753 5.924101 5.015930 3.429965 5.330082 17 C 4.288560 4.664751 2.728795 4.660655 5.377084 18 H 4.781258 5.211706 3.318959 5.007059 5.846765 19 H 4.834564 4.727676 2.414868 5.550688 5.903845 11 12 13 14 15 11 O 0.000000 12 S 1.682717 0.000000 13 O 2.577215 1.463429 0.000000 14 C 1.432543 2.701718 3.442732 0.000000 15 H 1.995955 3.576788 4.285069 1.108701 0.000000 16 H 2.084705 2.979117 3.264919 1.106692 1.803696 17 C 2.731506 1.843068 2.608840 2.865378 3.952116 18 H 3.207370 2.443591 2.625582 3.078488 4.179776 19 H 3.651921 2.419111 3.074206 3.943862 5.012012 16 17 18 19 16 H 0.000000 17 C 2.967850 0.000000 18 H 2.765870 1.111612 0.000000 19 H 4.066252 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): 2.4136916 0.6916234 0.5691670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610418805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833590605E-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 -0.000030891 0.000033076 0.000088043 2 6 -0.000062662 0.000019097 -0.000077749 3 6 -0.000001984 -0.000021620 -0.000123874 4 6 -0.000009645 -0.000015421 -0.000054004 5 6 0.000016191 -0.000007569 0.000113751 6 6 -0.000030563 0.000028997 0.000185824 7 1 -0.000001230 0.000005270 0.000012069 8 1 -0.000008809 0.000006897 -0.000013210 9 1 0.000005450 -0.000005206 0.000015949 10 1 0.000013065 -0.000002326 0.000029732 11 8 -0.000009919 -0.000106855 -0.000217974 12 16 0.000349292 0.000007532 0.000183753 13 8 -0.000260095 0.000189762 0.000309556 14 6 0.000024754 -0.000029871 -0.000136017 15 1 0.000002006 -0.000004314 -0.000013803 16 1 0.000005108 0.000001021 -0.000015538 17 6 0.000016563 -0.000106447 -0.000201651 18 1 -0.000011456 -0.000027578 -0.000056096 19 1 -0.000005175 0.000035556 -0.000028762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349292 RMS 0.000101209 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060971540 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72184 # 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 -2.994983 -1.057694 -0.167876 2 6 0 -1.707799 -1.556573 0.040209 3 6 0 -0.634577 -0.675179 0.248727 4 6 0 -0.866900 0.714738 0.234613 5 6 0 -2.160217 1.206989 0.022140 6 6 0 -3.223659 0.322872 -0.173307 7 1 0 -3.824231 -1.746072 -0.326307 8 1 0 -1.538541 -2.631616 0.046018 9 1 0 -2.338156 2.281683 0.005482 10 1 0 -4.228981 0.707850 -0.334670 11 8 0 1.325229 1.264095 -0.536903 12 16 0 2.009266 -0.270452 -0.454156 13 8 0 3.163223 -0.250496 0.446018 14 6 0 0.303391 1.643694 0.392675 15 1 0 0.079295 2.688689 0.097749 16 1 0 0.713487 1.639311 1.420599 17 6 0 0.731760 -1.191352 0.503043 18 1 0 0.975624 -1.128304 1.585950 19 1 0 0.837451 -2.263456 0.254952 --------------------------------------------------------------------- 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 2.429765 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 H 3.407773 3.889828 3.421167 2.161576 1.089453 10 H 2.160490 3.409472 3.895235 3.409943 2.157832 11 O 4.918447 4.181924 2.866852 2.387983 3.530457 12 S 5.073876 3.964225 2.765458 3.117264 4.449076 13 O 6.241149 5.059385 3.826561 4.149490 5.535608 14 C 4.300114 3.796159 2.505529 1.502506 2.529302 15 H 4.853569 4.606438 3.442095 2.193286 2.686367 16 H 4.852817 4.240493 2.923598 2.181518 3.225021 17 C 3.789012 2.509792 1.482562 2.502189 3.787722 18 H 4.341268 3.126258 2.141550 2.935611 4.211009 19 H 4.039826 2.650302 2.165532 3.431453 4.591754 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408332 2.479354 0.000000 9 H 2.157086 4.305962 4.978106 0.000000 10 H 1.088539 2.487091 4.305279 2.483520 0.000000 11 O 4.659451 5.968450 4.870066 3.840581 5.585656 12 S 5.273937 6.018596 4.290944 5.062089 6.315622 13 O 6.442405 7.187333 5.285482 6.072164 7.494837 14 C 3.808541 5.389314 4.668100 2.744944 4.684787 15 H 4.071862 5.923213 5.561090 2.453210 4.761507 16 H 4.446871 5.924811 5.020152 3.424577 5.326967 17 C 4.289017 4.663968 2.727178 4.661966 5.377517 18 H 4.778585 5.203554 3.309435 5.010692 5.843642 19 H 4.833747 4.726186 2.413407 5.550226 5.902969 11 12 13 14 15 11 O 0.000000 12 S 1.682138 0.000000 13 O 2.576498 1.463670 0.000000 14 C 1.432607 2.700202 3.430662 0.000000 15 H 1.996148 3.575739 4.274426 1.108700 0.000000 16 H 2.084905 2.973372 3.243823 1.106718 1.803698 17 C 2.731834 1.842908 2.607772 2.869350 3.955338 18 H 3.217500 2.442613 2.618317 3.091889 4.193756 19 H 3.648092 2.418274 3.081839 3.945885 5.012311 16 17 18 19 16 H 0.000000 17 C 2.975718 0.000000 18 H 2.784915 1.111815 0.000000 19 H 4.075008 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): 2.4163362 0.6910634 0.5688047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635656874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310617747E-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 -0.000021379 0.000027253 0.000077536 2 6 -0.000056335 0.000018547 -0.000064686 3 6 -0.000000936 -0.000018781 -0.000105116 4 6 -0.000011372 -0.000012279 -0.000048140 5 6 0.000018147 -0.000009531 0.000095620 6 6 -0.000022536 0.000023356 0.000158532 7 1 0.000000047 0.000004598 0.000010728 8 1 -0.000008091 0.000006719 -0.000011037 9 1 0.000005430 -0.000005276 0.000013408 10 1 0.000013951 -0.000003068 0.000025617 11 8 -0.000002389 -0.000091223 -0.000181471 12 16 0.000304081 0.000007890 0.000177652 13 8 -0.000246904 0.000158758 0.000246598 14 6 0.000019974 -0.000025210 -0.000117254 15 1 0.000001698 -0.000004040 -0.000012081 16 1 0.000003955 0.000001172 -0.000013538 17 6 0.000018521 -0.000093685 -0.000172470 18 1 -0.000011201 -0.000023944 -0.000056427 19 1 -0.000004661 0.000038746 -0.000023469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304081 RMS 0.000087702 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073050244 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99111 # 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 -2.998219 -1.055830 -0.162410 2 6 0 -1.710163 -1.556280 0.035831 3 6 0 -0.634608 -0.676631 0.240778 4 6 0 -0.865793 0.713414 0.231367 5 6 0 -2.160191 1.207343 0.028827 6 6 0 -3.225814 0.324945 -0.161823 7 1 0 -3.829031 -1.743042 -0.317631 8 1 0 -1.541894 -2.631504 0.037198 9 1 0 -2.337191 2.282256 0.016417 10 1 0 -4.231897 0.711292 -0.314888 11 8 0 1.324493 1.260009 -0.546947 12 16 0 2.015413 -0.270161 -0.452244 13 8 0 3.156440 -0.241872 0.464424 14 6 0 0.305110 1.642394 0.384267 15 1 0 0.080393 2.686659 0.087228 16 1 0 0.717695 1.640624 1.411237 17 6 0 0.731205 -1.197329 0.489478 18 1 0 0.972866 -1.147635 1.573778 19 1 0 0.834701 -2.266717 0.228725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 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 2.154872 1.088312 2.164750 3.418083 3.888329 9 H 3.407603 3.889460 3.421131 2.161592 1.089459 10 H 2.160540 3.409403 3.895584 3.410140 2.157817 11 O 4.919026 4.180939 2.865164 2.387864 3.532324 12 S 5.083088 3.971428 2.769136 3.120271 4.455347 13 O 6.239814 5.059169 3.822445 4.140682 5.527796 14 C 4.300145 3.796610 2.506299 1.502463 2.528500 15 H 4.852463 4.605569 3.441878 2.193112 2.685517 16 H 4.853374 4.243398 2.927177 2.181569 3.221958 17 C 3.788613 2.508968 1.482709 2.503591 3.788775 18 H 4.335008 3.119442 2.140726 2.940449 4.212937 19 H 4.038628 2.649201 2.165039 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 H 2.156962 4.305833 4.977747 0.000000 10 H 1.088528 2.487180 4.305155 2.483466 0.000000 11 O 4.661326 5.969062 4.868395 3.843215 5.588239 12 S 5.282893 6.028683 4.297666 5.067508 6.325425 13 O 6.437907 7.187623 5.288403 6.062336 7.490218 14 C 3.808059 5.389337 4.668841 2.743445 4.684036 15 H 4.070716 5.921972 5.560322 2.452197 4.760212 16 H 4.444861 5.925444 5.024420 3.418997 5.323685 17 C 4.289466 4.663151 2.725508 4.663299 5.377938 18 H 4.775952 5.195204 3.299540 5.014579 5.840567 19 H 4.832911 4.724737 2.412045 5.549697 5.902073 11 12 13 14 15 11 O 0.000000 12 S 1.681593 0.000000 13 O 2.575761 1.463907 0.000000 14 C 1.432662 2.698657 3.418620 0.000000 15 H 1.996320 3.574649 4.263876 1.108702 0.000000 16 H 2.085080 2.967782 3.222999 1.106751 1.803703 17 C 2.732156 1.842735 2.606778 2.873439 3.958627 18 H 3.227672 2.441645 2.611335 3.105655 4.208106 19 H 3.644085 2.417445 3.089664 3.947886 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983923 0.000000 18 H 2.804625 1.112014 0.000000 19 H 4.084034 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): 2.4186554 0.6905486 0.5684770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667594629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712298011E-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 -0.000012411 0.000021709 0.000066684 2 6 -0.000050154 0.000018024 -0.000052392 3 6 0.000000021 -0.000016122 -0.000086622 4 6 -0.000013296 -0.000009177 -0.000041907 5 6 0.000019463 -0.000011217 0.000078335 6 6 -0.000015304 0.000018179 0.000131802 7 1 0.000001282 0.000003969 0.000009321 8 1 -0.000007366 0.000006519 -0.000008993 9 1 0.000005341 -0.000005303 0.000010979 10 1 0.000014713 -0.000003737 0.000021610 11 8 0.000003715 -0.000076407 -0.000147005 12 16 0.000260621 0.000007530 0.000170818 13 8 -0.000231627 0.000128873 0.000185788 14 6 0.000015426 -0.000020926 -0.000098552 15 1 0.000001428 -0.000003795 -0.000010297 16 1 0.000002897 0.000001227 -0.000011603 17 6 0.000020386 -0.000081137 -0.000143132 18 1 -0.000010969 -0.000020200 -0.000056829 19 1 -0.000004165 0.000041991 -0.000018003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260621 RMS 0.000074877 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089545713 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26038 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 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 -2.765964 -1.139720 -0.433616 2 6 0 -1.614138 -1.555135 0.141624 3 6 0 -0.632068 -0.606605 0.667668 4 6 0 -0.934265 0.819750 0.535295 5 6 0 -2.180803 1.198896 -0.125897 6 6 0 -3.058491 0.273219 -0.575761 7 1 0 -3.505573 -1.848086 -0.807158 8 1 0 -1.384863 -2.614254 0.252868 9 1 0 -2.378085 2.266454 -0.230929 10 1 0 -3.995353 0.552744 -1.052568 11 8 0 1.424277 1.184647 -0.548271 12 16 0 1.942567 -0.165603 -0.591506 13 8 0 3.208605 -0.652995 -0.150541 14 6 0 -0.021112 1.772335 0.884811 15 1 0 -0.134862 2.813600 0.607967 16 1 0 0.820856 1.595889 1.544107 17 6 0 0.573364 -1.047302 1.138193 18 1 0 1.201606 -0.464671 1.803862 19 1 0 0.834393 -2.097587 1.157523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459786 1.463179 0.000000 4 C 2.851917 2.501456 1.464013 0.000000 5 C 2.430274 2.824423 2.507620 1.461089 0.000000 6 C 1.449888 2.437966 2.864915 2.458755 1.352624 7 H 1.090108 2.136243 3.460262 3.940957 3.391641 8 H 2.133764 1.089346 2.183898 3.474936 3.913706 9 H 3.434175 3.914966 3.480017 2.182812 1.090703 10 H 2.181498 3.396975 3.951581 3.458737 2.137481 11 O 4.793115 4.149015 2.985909 2.621066 3.629766 12 S 4.810831 3.888242 2.899784 3.242956 4.368161 13 O 6.001042 4.915085 3.927135 4.450025 5.698756 14 C 4.213374 3.763258 2.465719 1.365074 2.452473 15 H 4.861722 4.635902 3.456672 2.149364 2.707712 16 H 4.925466 4.221979 2.780308 2.168074 3.457813 17 C 3.691914 2.456869 1.366995 2.474331 3.772103 18 H 4.604738 3.446819 2.161815 2.796596 4.234633 19 H 4.051148 2.705847 2.147904 3.467878 4.648158 6 7 8 9 10 6 C 0.000000 7 H 2.180220 0.000000 8 H 3.438772 2.491601 0.000000 9 H 2.134209 4.304963 5.004184 0.000000 10 H 1.087745 2.462538 4.306820 2.495487 0.000000 11 O 4.574568 5.793782 4.792154 3.965976 5.479600 12 S 5.020299 5.706092 4.216710 4.971212 5.998958 13 O 6.349423 6.851246 5.010910 6.304026 7.359652 14 C 3.688671 5.302043 4.636952 2.654119 4.586440 15 H 4.049983 5.924153 5.581236 2.456657 4.772028 16 H 4.614394 6.008942 4.925220 3.719359 5.570166 17 C 4.227504 4.589484 2.659659 4.643978 5.313451 18 H 4.935131 5.557768 3.703526 4.941013 6.016869 19 H 4.876427 4.770484 2.451620 5.593985 5.935925 11 12 13 14 15 11 O 0.000000 12 S 1.446952 0.000000 13 O 2.592092 1.426482 0.000000 14 C 2.118550 3.129082 4.169562 0.000000 15 H 2.534026 3.824931 4.875591 1.083428 0.000000 16 H 2.216141 2.986960 3.691971 1.083843 1.809026 17 C 2.924007 2.375705 2.959867 2.892742 3.960971 18 H 2.881382 2.525124 2.807703 2.709961 3.736760 19 H 3.745765 2.831910 3.071605 3.972726 5.035993 16 17 18 19 16 H 0.000000 17 C 2.685605 0.000000 18 H 2.111481 1.085017 0.000000 19 H 3.713676 1.082408 1.794161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973849 0.6881644 0.5904971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9600326930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= 0.008552 0.007190 0.006250 Rot= 0.999979 0.005723 0.002458 -0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387184757932E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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= 18 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 -0.000078419 0.000009603 -0.000124064 2 6 0.000056196 -0.000053689 -0.000016092 3 6 -0.000393101 0.000074234 0.000132890 4 6 -0.000483899 -0.000071994 0.000210207 5 6 -0.000125388 0.000082585 0.000059620 6 6 -0.000089780 -0.000130481 -0.000125756 7 1 0.000001592 -0.000001241 -0.000015664 8 1 -0.000000597 -0.000007258 -0.000016573 9 1 -0.000022601 0.000002117 -0.000011593 10 1 0.000000967 -0.000012012 -0.000025008 11 8 0.001258183 0.000166680 -0.001503142 12 16 0.001740948 0.000021143 -0.001578731 13 8 0.000154948 -0.000420938 -0.000108896 14 6 -0.000920946 0.000625489 0.001406636 15 1 -0.000206289 0.000049060 0.000265700 16 1 -0.000164677 0.000090305 -0.000072866 17 6 -0.000557611 -0.000328608 0.001384392 18 1 -0.000081623 -0.000061393 -0.000017424 19 1 -0.000087902 -0.000033603 0.000156366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740948 RMS 0.000528467 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 = 0.000003421 at pt 18 Maximum DWI gradient std dev = 0.072478160 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.765808 -1.140821 -0.434700 2 6 0 -1.614977 -1.555853 0.140553 3 6 0 -0.632838 -0.607409 0.670745 4 6 0 -0.936513 0.822327 0.538784 5 6 0 -2.183872 1.199176 -0.125970 6 6 0 -3.059110 0.273273 -0.576996 7 1 0 -3.505346 -1.848599 -0.809348 8 1 0 -1.384850 -2.614935 0.251059 9 1 0 -2.381292 2.266694 -0.231606 10 1 0 -3.995479 0.551280 -1.055813 11 8 0 1.436161 1.183136 -0.560855 12 16 0 1.949402 -0.164024 -0.598140 13 8 0 3.210000 -0.656744 -0.151525 14 6 0 -0.036341 1.777458 0.900054 15 1 0 -0.157375 2.820869 0.635613 16 1 0 0.819715 1.598997 1.539530 17 6 0 0.563116 -1.050548 1.152986 18 1 0 1.201262 -0.462246 1.803360 19 1 0 0.825241 -2.100342 1.174073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460915 1.464667 0.000000 4 C 2.854460 2.504923 1.467575 0.000000 5 C 2.430957 2.825750 2.510818 1.462811 0.000000 6 C 1.451184 2.438463 2.866924 2.460049 1.351578 7 H 1.090058 2.135769 3.461580 3.943375 3.391494 8 H 2.133149 1.089414 2.184450 3.478298 3.915103 9 H 3.435150 3.916326 3.483072 2.183365 1.090747 10 H 2.181990 3.396777 3.953596 3.460271 2.136890 11 O 4.803461 4.159745 3.000607 2.639881 3.646097 12 S 4.818096 3.897134 2.911120 3.254841 4.377809 13 O 6.002066 4.916717 3.930135 4.456203 5.704292 14 C 4.212827 3.765621 2.469004 1.361287 2.449290 15 H 4.862559 4.639546 3.461269 2.147231 2.704919 16 H 4.925461 4.223499 2.780813 2.165421 3.457641 17 C 3.689259 2.454474 1.363538 2.476649 3.773981 18 H 4.605108 3.448493 2.160512 2.796313 4.235773 19 H 4.050243 2.705420 2.146668 3.471219 4.650988 6 7 8 9 10 6 C 0.000000 7 H 2.180700 0.000000 8 H 3.439559 2.491634 0.000000 9 H 2.133650 4.304988 5.005613 0.000000 10 H 1.087815 2.461787 4.306764 2.495509 0.000000 11 O 4.586456 5.802729 4.800276 3.981890 5.490623 12 S 5.027611 5.712852 4.224374 4.979723 6.005226 13 O 6.351984 6.851943 5.010911 6.309948 7.361792 14 C 3.685293 5.301353 4.640344 2.649301 4.582979 15 H 4.047312 5.924589 5.585923 2.450506 4.768961 16 H 4.613297 6.009102 4.927219 3.718761 5.569525 17 C 4.226803 4.586941 2.656191 4.646582 5.312762 18 H 4.935368 5.558811 3.705629 4.941952 6.017327 19 H 4.877343 4.769834 2.449748 5.597213 5.936568 11 12 13 14 15 11 O 0.000000 12 S 1.442098 0.000000 13 O 2.588284 1.425252 0.000000 14 C 2.157716 3.155490 4.191645 0.000000 15 H 2.579353 3.856195 4.904344 1.083182 0.000000 16 H 2.228131 2.992335 3.696147 1.083333 1.806860 17 C 2.947677 2.402946 2.977049 2.901886 3.971731 18 H 2.889978 2.532953 2.809703 2.713651 3.740104 19 H 3.763565 2.855486 3.086788 3.981802 5.047157 16 17 18 19 16 H 0.000000 17 C 2.689860 0.000000 18 H 2.112797 1.084580 0.000000 19 H 3.717351 1.082230 1.794645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829214 0.6852678 0.5889481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5776393441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000381 0.000091 0.000336 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422909758572E-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=8.72D-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=2.46D-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=2.32D-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 -0.000042734 -0.000073903 -0.000187519 2 6 -0.000022178 -0.000080393 -0.000084639 3 6 -0.000353466 0.000025699 0.000338563 4 6 -0.000534501 0.000120150 0.000423020 5 6 -0.000333009 0.000067023 0.000062886 6 6 -0.000119062 -0.000100159 -0.000188818 7 1 0.000004328 -0.000005125 -0.000028190 8 1 0.000000603 -0.000007794 -0.000022982 9 1 -0.000038657 0.000001831 -0.000009247 10 1 0.000001118 -0.000018500 -0.000039007 11 8 0.002052377 -0.000005553 -0.002299474 12 16 0.002647073 0.000337405 -0.002449964 13 8 0.000256112 -0.000716046 -0.000188113 14 6 -0.001748672 0.000803254 0.002083544 15 1 -0.000285366 0.000047999 0.000369032 16 1 -0.000130164 0.000087319 -0.000062654 17 6 -0.001163054 -0.000416766 0.002059982 18 1 -0.000065457 -0.000028156 -0.000001096 19 1 -0.000125293 -0.000038287 0.000224679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647073 RMS 0.000820055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038924867 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 -2.765689 -1.141880 -0.436001 2 6 0 -1.615782 -1.556437 0.139581 3 6 0 -0.634026 -0.607932 0.673890 4 6 0 -0.939203 0.824652 0.542408 5 6 0 -2.187108 1.199369 -0.125742 6 6 0 -3.059850 0.273131 -0.578335 7 1 0 -3.504857 -1.849250 -0.812006 8 1 0 -1.384687 -2.615460 0.249193 9 1 0 -2.384808 2.266813 -0.231971 10 1 0 -3.995570 0.549744 -1.059363 11 8 0 1.447838 1.182128 -0.573410 12 16 0 1.956550 -0.162528 -0.604930 13 8 0 3.211554 -0.660929 -0.152568 14 6 0 -0.051054 1.782289 0.915058 15 1 0 -0.180375 2.827761 0.663904 16 1 0 0.817457 1.602494 1.536429 17 6 0 0.553003 -1.053292 1.167851 18 1 0 1.199885 -0.459976 1.804219 19 1 0 0.815377 -2.102797 1.191774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461898 1.465944 0.000000 4 C 2.856673 2.507910 1.470618 0.000000 5 C 2.431556 2.826885 2.513526 1.464276 0.000000 6 C 1.452255 2.438864 2.868616 2.461175 1.350717 7 H 1.090010 2.135384 3.462720 3.945475 3.391387 8 H 2.132626 1.089472 2.184955 3.481207 3.916297 9 H 3.435970 3.917486 3.485682 2.183865 1.090782 10 H 2.182379 3.396595 3.955295 3.461593 2.136398 11 O 4.813907 4.170594 3.015664 2.659098 3.662449 12 S 4.825682 3.906255 2.923158 3.267460 4.387971 13 O 6.003256 4.918379 3.933742 4.463040 5.710253 14 C 4.212525 3.767867 2.472079 1.358214 2.446587 15 H 4.863300 4.642898 3.465528 2.145467 2.702254 16 H 4.925546 4.225007 2.781504 2.163093 3.457273 17 C 3.686992 2.452371 1.360655 2.478816 3.775722 18 H 4.605362 3.449816 2.159344 2.796093 4.236733 19 H 4.049327 2.704839 2.145599 3.474217 4.653501 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440194 2.491654 0.000000 9 H 2.133171 4.304989 5.006831 0.000000 10 H 1.087876 2.461129 4.306686 2.495488 0.000000 11 O 4.598429 5.811658 4.808487 3.997786 5.501523 12 S 5.035353 5.719693 4.232053 4.988806 6.011787 13 O 6.354861 6.852529 5.010692 6.316427 7.364146 14 C 3.682477 5.300904 4.643506 2.645155 4.580034 15 H 4.044833 5.924941 5.590260 2.444746 4.765997 16 H 4.612261 6.009334 4.929255 3.717938 5.568811 17 C 4.226260 4.584716 2.653102 4.649014 5.312224 18 H 4.935520 5.559615 3.707322 4.942821 6.017674 19 H 4.878084 4.769051 2.447768 5.600154 5.937070 11 12 13 14 15 11 O 0.000000 12 S 1.438013 0.000000 13 O 2.585472 1.424103 0.000000 14 C 2.195999 3.181690 4.213520 0.000000 15 H 2.624906 3.888215 4.933839 1.082965 0.000000 16 H 2.241765 2.999709 3.702364 1.082931 1.805061 17 C 2.971502 2.430259 2.994220 2.910207 3.981755 18 H 2.900191 2.542640 2.813576 2.717206 3.743615 19 H 3.782408 2.880115 3.102886 3.990133 5.057723 16 17 18 19 16 H 0.000000 17 C 2.694250 0.000000 18 H 2.114651 1.084179 0.000000 19 H 3.721287 1.082069 1.794936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684969 0.6822684 0.5873507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1878128263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000414 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470591225314E-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 -0.000030410 -0.000112735 -0.000254371 2 6 -0.000058396 -0.000075361 -0.000106626 3 6 -0.000396777 0.000034133 0.000456583 4 6 -0.000627458 0.000191525 0.000556708 5 6 -0.000471598 0.000047970 0.000109941 6 6 -0.000153947 -0.000113772 -0.000238860 7 1 0.000009167 -0.000008906 -0.000040699 8 1 0.000003092 -0.000006195 -0.000027137 9 1 -0.000051389 0.000000171 -0.000003809 10 1 0.000001347 -0.000022840 -0.000050553 11 8 0.002433365 0.000011098 -0.002717792 12 16 0.003259632 0.000467875 -0.002993716 13 8 0.000337704 -0.000964551 -0.000234141 14 6 -0.002116313 0.000856568 0.002420713 15 1 -0.000329374 0.000044326 0.000427526 16 1 -0.000128712 0.000088762 -0.000041878 17 6 -0.001455711 -0.000391003 0.002442715 18 1 -0.000072204 -0.000012372 0.000022589 19 1 -0.000152018 -0.000034694 0.000272807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259632 RMS 0.000986698 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021735575 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80757 # 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 -2.765578 -1.142920 -0.437574 2 6 0 -1.616559 -1.556875 0.138710 3 6 0 -0.635649 -0.608169 0.677164 4 6 0 -0.942378 0.826753 0.546214 5 6 0 -2.190595 1.199462 -0.125158 6 6 0 -3.060736 0.272785 -0.579793 7 1 0 -3.504037 -1.850073 -0.815245 8 1 0 -1.384357 -2.615811 0.247297 9 1 0 -2.388763 2.266800 -0.231864 10 1 0 -3.995656 0.548106 -1.063235 11 8 0 1.459313 1.181598 -0.585879 12 16 0 1.964050 -0.161069 -0.611913 13 8 0 3.213231 -0.665654 -0.153664 14 6 0 -0.065224 1.786734 0.929775 15 1 0 -0.203391 2.834097 0.692375 16 1 0 0.814073 1.606149 1.534916 17 6 0 0.543031 -1.055393 1.182778 18 1 0 1.197441 -0.457601 1.806450 19 1 0 0.805000 -2.104750 1.210505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462762 1.467025 0.000000 4 C 2.858585 2.510431 1.473171 0.000000 5 C 2.432070 2.827815 2.515772 1.465502 0.000000 6 C 1.453123 2.439170 2.870029 2.462156 1.350026 7 H 1.089964 2.135080 3.463706 3.947286 3.391315 8 H 2.132188 1.089520 2.185401 3.483668 3.917276 9 H 3.436640 3.918432 3.487863 2.184301 1.090810 10 H 2.182685 3.396427 3.956717 3.462727 2.136001 11 O 4.824426 4.181538 3.031074 2.678744 3.678915 12 S 4.833612 3.915670 2.935992 3.280910 4.398755 13 O 6.004543 4.920023 3.937950 4.470592 5.716713 14 C 4.212414 3.769900 2.474824 1.355759 2.444376 15 H 4.863975 4.645883 3.469333 2.144037 2.699884 16 H 4.925647 4.226356 2.782200 2.161044 3.456771 17 C 3.685118 2.450590 1.358286 2.480751 3.777271 18 H 4.605521 3.450849 2.158281 2.795815 4.237423 19 H 4.048494 2.704230 2.144686 3.476826 4.655685 6 7 8 9 10 6 C 0.000000 7 H 2.181394 0.000000 8 H 3.440685 2.491665 0.000000 9 H 2.132768 4.304975 5.007825 0.000000 10 H 1.087931 2.460580 4.306594 2.495434 0.000000 11 O 4.610513 5.820523 4.816737 4.013811 5.512338 12 S 5.043584 5.726609 4.239791 4.998596 6.018697 13 O 6.358059 6.852899 5.010159 6.323585 7.366721 14 C 3.680208 5.300650 4.646320 2.641724 4.577618 15 H 4.042667 5.925254 5.594128 2.439650 4.763318 16 H 4.611290 6.009559 4.931126 3.717005 5.568064 17 C 4.225855 4.582834 2.650444 4.651192 5.311823 18 H 4.935554 5.560230 3.708707 4.943474 6.017873 19 H 4.878704 4.768262 2.445861 5.602767 5.937494 11 12 13 14 15 11 O 0.000000 12 S 1.434640 0.000000 13 O 2.583675 1.423043 0.000000 14 C 2.233296 3.207598 4.235128 0.000000 15 H 2.670070 3.920458 4.963602 1.082783 0.000000 16 H 2.257067 3.009050 3.710573 1.082575 1.803598 17 C 2.995305 2.457646 3.011302 2.917476 3.990711 18 H 2.911836 2.554232 2.819352 2.720279 3.746834 19 H 3.802000 2.905598 3.119540 3.997467 5.067299 16 17 18 19 16 H 0.000000 17 C 2.698383 0.000000 18 H 2.116546 1.083778 0.000000 19 H 3.725063 1.081918 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): 1.9541830 0.6791616 0.5857069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7922914352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524190436568E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=3.54D-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 -0.000016350 -0.000134997 -0.000314118 2 6 -0.000077665 -0.000057324 -0.000108011 3 6 -0.000441818 0.000057158 0.000535494 4 6 -0.000703620 0.000221227 0.000642799 5 6 -0.000571218 0.000025156 0.000166943 6 6 -0.000182303 -0.000132494 -0.000271335 7 1 0.000015004 -0.000012151 -0.000051932 8 1 0.000005865 -0.000003608 -0.000028509 9 1 -0.000061517 -0.000001783 0.000004203 10 1 0.000001296 -0.000025657 -0.000057864 11 8 0.002579579 0.000055730 -0.002874906 12 16 0.003612257 0.000540094 -0.003268904 13 8 0.000382247 -0.001150120 -0.000264245 14 6 -0.002242745 0.000824163 0.002522352 15 1 -0.000341428 0.000033696 0.000445313 16 1 -0.000127635 0.000085454 -0.000015194 17 6 -0.001585012 -0.000300335 0.002594425 18 1 -0.000079344 0.000001507 0.000045765 19 1 -0.000165592 -0.000025718 0.000297724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612257 RMS 0.001063166 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015057453 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # 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 -2.765432 -1.143961 -0.439438 2 6 0 -1.617314 -1.557178 0.137942 3 6 0 -0.637679 -0.608141 0.680621 4 6 0 -0.946025 0.828681 0.550229 5 6 0 -2.194370 1.199460 -0.124216 6 6 0 -3.061763 0.272256 -0.581361 7 1 0 -3.502841 -1.851068 -0.819114 8 1 0 -1.383861 -2.615993 0.245419 9 1 0 -2.393216 2.266665 -0.231201 10 1 0 -3.995765 0.546352 -1.067373 11 8 0 1.470652 1.181439 -0.598231 12 16 0 1.971878 -0.159612 -0.619051 13 8 0 3.214984 -0.670908 -0.154825 14 6 0 -0.078909 1.790780 0.944180 15 1 0 -0.226041 2.839782 0.720532 16 1 0 0.809679 1.609801 1.534907 17 6 0 0.533191 -1.056821 1.197683 18 1 0 1.194064 -0.454967 1.809854 19 1 0 0.794325 -2.106112 1.229935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463527 1.467943 0.000000 4 C 2.860245 2.512555 1.475309 0.000000 5 C 2.432509 2.828564 2.517632 1.466532 0.000000 6 C 1.453831 2.439397 2.871216 2.463017 1.349467 7 H 1.089920 2.134839 3.464567 3.948856 3.391268 8 H 2.131817 1.089560 2.185785 3.485741 3.918065 9 H 3.437191 3.919192 3.489676 2.184672 1.090831 10 H 2.182929 3.396270 3.957913 3.463706 2.135678 11 O 4.834988 4.192554 3.046822 2.698838 3.695592 12 S 4.841829 3.925370 2.949596 3.295163 4.410165 13 O 6.005844 4.921615 3.942706 4.478825 5.723663 14 C 4.212423 3.771675 2.477198 1.353781 2.442602 15 H 4.864591 4.648474 3.472638 2.142874 2.697883 16 H 4.925715 4.227477 2.782790 2.159221 3.456209 17 C 3.683568 2.449098 1.356320 2.482417 3.778598 18 H 4.605609 3.451667 2.157293 2.795422 4.237834 19 H 4.047766 2.703661 2.143898 3.479056 4.657556 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441061 2.491669 0.000000 9 H 2.132425 4.304955 5.008624 0.000000 10 H 1.087978 2.460127 4.306494 2.495361 0.000000 11 O 4.622736 5.829281 4.824986 4.030124 5.523146 12 S 5.052274 5.733550 4.247600 5.009121 6.025956 13 O 6.361529 6.852972 5.009284 6.331436 7.369489 14 C 3.678398 5.300525 4.648744 2.638939 4.575665 15 H 4.040846 5.925538 5.597478 2.435345 4.761013 16 H 4.610388 6.009730 4.932721 3.716065 5.567322 17 C 4.225534 4.581250 2.648190 4.653077 5.311505 18 H 4.935466 5.560709 3.709877 4.943860 6.017923 19 H 4.879226 4.767524 2.444125 5.605043 5.937857 11 12 13 14 15 11 O 0.000000 12 S 1.431810 0.000000 13 O 2.582730 1.422056 0.000000 14 C 2.269684 3.233179 4.256460 0.000000 15 H 2.714406 3.952428 4.993180 1.082623 0.000000 16 H 2.273909 3.020110 3.720528 1.082266 1.802436 17 C 3.018932 2.485021 3.028237 2.923655 3.998452 18 H 2.924586 2.567452 2.826786 2.722725 3.749492 19 H 3.821989 2.931594 3.136392 4.003743 5.075678 16 17 18 19 16 H 0.000000 17 C 2.702044 0.000000 18 H 2.118163 1.083391 0.000000 19 H 3.728438 1.081778 1.795098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400633 0.6759608 0.5840244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3940804640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579737964227E-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 0.000001076 -0.000146867 -0.000365346 2 6 -0.000085860 -0.000035696 -0.000097000 3 6 -0.000483231 0.000084770 0.000587952 4 6 -0.000762682 0.000226676 0.000694777 5 6 -0.000641399 0.000003832 0.000223520 6 6 -0.000203567 -0.000150751 -0.000289060 7 1 0.000021199 -0.000014667 -0.000061657 8 1 0.000008429 -0.000000859 -0.000027800 9 1 -0.000069615 -0.000003605 0.000013358 10 1 0.000000867 -0.000027452 -0.000061499 11 8 0.002586134 0.000103244 -0.002864148 12 16 0.003773685 0.000574770 -0.003353667 13 8 0.000396251 -0.001278383 -0.000284210 14 6 -0.002223052 0.000747650 0.002478302 15 1 -0.000331772 0.000022007 0.000434355 16 1 -0.000126684 0.000078775 0.000011148 17 6 -0.001606028 -0.000182679 0.002592465 18 1 -0.000085367 0.000013451 0.000064426 19 1 -0.000168384 -0.000014219 0.000304086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773685 RMS 0.001080304 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011745823 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # 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 -2.765213 -1.145017 -0.441612 2 6 0 -1.618051 -1.557360 0.137283 3 6 0 -0.640105 -0.607870 0.684308 4 6 0 -0.950143 0.830476 0.554479 5 6 0 -2.198465 1.199373 -0.122915 6 6 0 -3.062928 0.271558 -0.583026 7 1 0 -3.501226 -1.852231 -0.823666 8 1 0 -1.383206 -2.616019 0.243603 9 1 0 -2.398224 2.266421 -0.229913 10 1 0 -3.995925 0.544465 -1.071723 11 8 0 1.481920 1.181576 -0.610439 12 16 0 1.980009 -0.158137 -0.626313 13 8 0 3.216776 -0.676681 -0.156066 14 6 0 -0.092162 1.794437 0.958249 15 1 0 -0.248025 2.844789 0.747956 16 1 0 0.804368 1.613334 1.536315 17 6 0 0.523487 -1.057567 1.212487 18 1 0 1.189867 -0.451966 1.814257 19 1 0 0.783557 -2.106820 1.249742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464206 1.468723 0.000000 4 C 2.861688 2.514343 1.477098 0.000000 5 C 2.432887 2.829163 2.519171 1.467398 0.000000 6 C 1.454414 2.439561 2.872212 2.463771 1.349014 7 H 1.089877 2.134647 3.465319 3.950219 3.391243 8 H 2.131504 1.089594 2.186112 3.487480 3.918699 9 H 3.437646 3.919797 3.491179 2.184982 1.090845 10 H 2.183126 3.396123 3.958920 3.464552 2.135416 11 O 4.845584 4.203651 3.062920 2.719418 3.712577 12 S 4.850277 3.935345 2.963948 3.310199 4.422205 13 O 6.007085 4.923129 3.947973 4.487717 5.731100 14 C 4.212506 3.773177 2.479185 1.352176 2.441215 15 H 4.865168 4.650678 3.475432 2.141928 2.696298 16 H 4.925709 4.228322 2.783193 2.157585 3.455635 17 C 3.682287 2.447864 1.354676 2.483800 3.779695 18 H 4.605641 3.452324 2.156360 2.794877 4.237965 19 H 4.047162 2.703182 2.143218 3.480922 4.659137 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491675 0.000000 9 H 2.132135 4.304934 5.009262 0.000000 10 H 1.088019 2.459759 4.306395 2.495281 0.000000 11 O 4.635140 5.837910 4.833225 4.046875 5.534028 12 S 5.061396 5.740457 4.255485 5.020413 6.033559 13 O 6.365228 6.852675 5.008053 6.339994 7.372426 14 C 3.676974 5.300484 4.650767 2.636744 4.574120 15 H 4.039394 5.925817 5.600306 2.431890 4.759146 16 H 4.609549 6.009808 4.933965 3.715196 5.566610 17 C 4.225258 4.579926 2.646316 4.654654 5.311233 18 H 4.935252 5.561091 3.710901 4.943951 6.017822 19 H 4.879669 4.766886 2.442635 5.606991 5.938178 11 12 13 14 15 11 O 0.000000 12 S 1.429398 0.000000 13 O 2.582499 1.421130 0.000000 14 C 2.305236 3.258416 4.277521 0.000000 15 H 2.757575 3.983757 5.022235 1.082476 0.000000 16 H 2.292170 3.032689 3.732028 1.082001 1.801533 17 C 3.042271 2.512293 3.044966 2.928751 4.004922 18 H 2.938181 2.582062 2.835671 2.724458 3.751416 19 H 3.842075 2.957777 3.153117 4.008947 5.082753 16 17 18 19 16 H 0.000000 17 C 2.705082 0.000000 18 H 2.119274 1.083025 0.000000 19 H 3.731233 1.081646 1.795078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261903 0.6726782 0.5823074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9952477667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000473 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634718344372E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000021716 -0.000152449 -0.000406800 2 6 -0.000087529 -0.000015542 -0.000079369 3 6 -0.000516499 0.000110345 0.000622046 4 6 -0.000803900 0.000220077 0.000722449 5 6 -0.000689186 -0.000014023 0.000273594 6 6 -0.000217652 -0.000165289 -0.000294705 7 1 0.000027296 -0.000016371 -0.000069688 8 1 0.000010536 0.000001622 -0.000025660 9 1 -0.000075956 -0.000005151 0.000022522 10 1 0.000000129 -0.000028513 -0.000062199 11 8 0.002514976 0.000142316 -0.002749432 12 16 0.003795676 0.000583983 -0.003307769 13 8 0.000387160 -0.001356152 -0.000297221 14 6 -0.002121952 0.000654118 0.002347733 15 1 -0.000308922 0.000012131 0.000404772 16 1 -0.000124462 0.000070052 0.000034154 17 6 -0.001559296 -0.000062390 0.002491416 18 1 -0.000089099 0.000023620 0.000077696 19 1 -0.000163035 -0.000002384 0.000296460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795676 RMS 0.001059474 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= -0.0000080865 Current lowest Hessian eigenvalue = 0.0000445925 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009885461 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # 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 -2.764888 -1.146100 -0.444108 2 6 0 -1.618771 -1.557439 0.136740 3 6 0 -0.642915 -0.607375 0.688262 4 6 0 -0.954726 0.832172 0.558981 5 6 0 -2.202906 1.199211 -0.121255 6 6 0 -3.064226 0.270704 -0.584774 7 1 0 -3.499155 -1.853558 -0.828940 8 1 0 -1.382399 -2.615904 0.241885 9 1 0 -2.403834 2.266079 -0.227954 10 1 0 -3.996158 0.542432 -1.076231 11 8 0 1.493186 1.181955 -0.622475 12 16 0 1.988414 -0.156641 -0.633668 13 8 0 3.218572 -0.682951 -0.157399 14 6 0 -0.105033 1.797735 0.971955 15 1 0 -0.269143 2.849146 0.774313 16 1 0 0.798228 1.616679 1.539031 17 6 0 0.513930 -1.057644 1.227115 18 1 0 1.184955 -0.448538 1.819501 19 1 0 0.772882 -2.106847 1.269621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464803 1.469385 0.000000 4 C 2.862942 2.515847 1.478593 0.000000 5 C 2.433217 2.829646 2.520445 1.468125 0.000000 6 C 1.454897 2.439678 2.873045 2.464429 1.348646 7 H 1.089835 2.134495 3.465974 3.951404 3.391236 8 H 2.131241 1.089622 2.186385 3.488938 3.919210 9 H 3.438030 3.920283 3.492424 2.185238 1.090854 10 H 2.183288 3.395987 3.959763 3.465282 2.135203 11 O 4.856218 4.214850 3.079393 2.740522 3.729962 12 S 4.858893 3.945573 2.979018 3.325994 4.434869 13 O 6.008204 4.924544 3.953725 4.497246 5.739013 14 C 4.212628 3.774411 2.480797 1.350865 2.440166 15 H 4.865726 4.652525 3.477736 2.141162 2.695138 16 H 4.925605 4.228869 2.783365 2.156107 3.455088 17 C 3.681231 2.446860 1.353291 2.484907 3.780569 18 H 4.605625 3.452858 2.155468 2.794166 4.237831 19 H 4.046692 2.702826 2.142633 3.482452 4.660458 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131890 4.304918 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495201 0.000000 11 O 4.647773 5.846404 4.841472 4.064201 5.545068 12 S 5.070915 5.747266 4.263443 5.032496 6.041495 13 O 6.369117 6.851945 5.006463 6.349268 7.375510 14 C 3.675874 5.300493 4.652406 2.635074 4.572932 15 H 4.038312 5.926114 5.602642 2.429282 4.757740 16 H 4.608768 6.009770 4.934824 3.714452 5.565945 17 C 4.225003 4.578831 2.644791 4.655932 5.310983 18 H 4.934915 5.561404 3.711827 4.943746 6.017576 19 H 4.880054 4.766384 2.441438 5.608630 5.938471 11 12 13 14 15 11 O 0.000000 12 S 1.427311 0.000000 13 O 2.582853 1.420255 0.000000 14 C 2.340020 3.283310 4.298324 0.000000 15 H 2.799347 4.014191 5.050540 1.082340 0.000000 16 H 2.311722 3.046608 3.744895 1.081774 1.800847 17 C 3.065246 2.539374 3.061431 2.932816 4.010143 18 H 2.952416 2.597842 2.845818 2.725462 3.752538 19 H 3.862005 2.983844 3.169426 4.013116 5.088518 16 17 18 19 16 H 0.000000 17 C 2.707420 0.000000 18 H 2.119750 1.082685 0.000000 19 H 3.733345 1.081521 1.795038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125960 0.6693258 0.5805582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5972393309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687606635876E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000043958 -0.000153993 -0.000437759 2 6 -0.000085475 0.000001098 -0.000058872 3 6 -0.000539955 0.000131023 0.000641721 4 6 -0.000828240 0.000207947 0.000732278 5 6 -0.000719149 -0.000028079 0.000314528 6 6 -0.000225203 -0.000175210 -0.000290950 7 1 0.000032951 -0.000017269 -0.000075861 8 1 0.000012112 0.000003665 -0.000022661 9 1 -0.000080682 -0.000006433 0.000030899 10 1 -0.000000765 -0.000029020 -0.000060747 11 8 0.002404551 0.000171188 -0.002574631 12 16 0.003718642 0.000573427 -0.003176803 13 8 0.000362456 -0.001391287 -0.000304869 14 6 -0.001980123 0.000560759 0.002170274 15 1 -0.000279650 0.000005347 0.000365006 16 1 -0.000120765 0.000060757 0.000052396 17 6 -0.001472091 0.000045967 0.002330891 18 1 -0.000090378 0.000031847 0.000085954 19 1 -0.000152195 0.000008265 0.000279206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718642 RMS 0.001015354 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008544140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88450 # 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 -2.764430 -1.147216 -0.446930 2 6 0 -1.619476 -1.557430 0.136319 3 6 0 -0.646096 -0.606678 0.692503 4 6 0 -0.959768 0.833797 0.563747 5 6 0 -2.207710 1.198984 -0.119239 6 6 0 -3.065651 0.269703 -0.586590 7 1 0 -3.496602 -1.855039 -0.834957 8 1 0 -1.381452 -2.615664 0.240297 9 1 0 -2.410080 2.265646 -0.225298 10 1 0 -3.996483 0.540241 -1.080851 11 8 0 1.504520 1.182540 -0.634311 12 16 0 1.997055 -0.155127 -0.641084 13 8 0 3.220346 -0.689688 -0.158829 14 6 0 -0.117572 1.800723 0.985273 15 1 0 -0.289294 2.852926 0.799362 16 1 0 0.791344 1.619820 1.542921 17 6 0 0.504538 -1.057087 1.241496 18 1 0 1.179426 -0.444664 1.825447 19 1 0 0.762456 -2.106197 1.289290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465325 1.469944 0.000000 4 C 2.864033 2.517117 1.479844 0.000000 5 C 2.433511 2.830044 2.521503 1.468737 0.000000 6 C 1.455301 2.439762 2.873737 2.464999 1.348347 7 H 1.089795 2.134374 3.466543 3.952435 3.391246 8 H 2.131021 1.089645 2.186609 3.490160 3.919631 9 H 3.438359 3.920680 3.493457 2.185449 1.090858 10 H 2.183420 3.395864 3.960467 3.465907 2.135029 11 O 4.866910 4.226187 3.096270 2.762188 3.747829 12 S 4.867616 3.956022 2.994763 3.342513 4.448144 13 O 6.009150 4.925847 3.959929 4.507381 5.747386 14 C 4.212768 3.775398 2.482063 1.349787 2.439408 15 H 4.866280 4.654057 3.479596 2.140544 2.694377 16 H 4.925396 4.229125 2.783297 2.154764 3.454592 17 C 3.680361 2.446057 1.352118 2.485755 3.781236 18 H 4.605570 3.453296 2.154610 2.793295 4.237460 19 H 4.046360 2.702607 2.142132 3.483681 4.661551 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441746 2.491702 0.000000 9 H 2.131687 4.304911 5.010194 0.000000 10 H 1.088087 2.459210 4.306223 2.495129 0.000000 11 O 4.660688 5.854773 4.849755 4.082218 5.556346 12 S 5.080791 5.753917 4.271461 5.045380 6.049746 13 O 6.373160 6.850736 5.004521 6.359254 7.378718 14 C 3.675043 5.300536 4.653693 2.633862 4.572049 15 H 4.037580 5.926445 5.604537 2.427459 4.756780 16 H 4.608041 6.009611 4.935301 3.713866 5.565335 17 C 4.224751 4.577937 2.643580 4.656934 5.310739 18 H 4.934462 5.561667 3.712686 4.943267 6.017195 19 H 4.880392 4.766033 2.440549 5.609988 5.938745 11 12 13 14 15 11 O 0.000000 12 S 1.425479 0.000000 13 O 2.583676 1.419424 0.000000 14 C 2.374107 3.307875 4.318891 0.000000 15 H 2.839608 4.043595 5.077974 1.082211 0.000000 16 H 2.332418 3.061708 3.758967 1.081585 1.800336 17 C 3.087806 2.566173 3.077581 2.935942 4.014207 18 H 2.967135 2.614598 2.857052 2.725777 3.752877 19 H 3.881583 3.009527 3.185086 4.016329 5.093045 16 17 18 19 16 H 0.000000 17 C 2.709049 0.000000 18 H 2.119557 1.082374 0.000000 19 H 3.734751 1.081405 1.794998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992969 0.6659159 0.5787776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2010175343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737549397564E-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 0.000065835 -0.000152731 -0.000457789 2 6 -0.000081375 0.000013910 -0.000038206 3 6 -0.000553025 0.000146085 0.000648854 4 6 -0.000837308 0.000193790 0.000728578 5 6 -0.000734604 -0.000038860 0.000345558 6 6 -0.000227228 -0.000180711 -0.000280261 7 1 0.000037904 -0.000017434 -0.000080047 8 1 0.000013180 0.000005253 -0.000019274 9 1 -0.000083895 -0.000007533 0.000037998 10 1 -0.000001673 -0.000029083 -0.000057860 11 8 0.002278233 0.000191168 -0.002369583 12 16 0.003573988 0.000547028 -0.002994695 13 8 0.000328402 -0.001391846 -0.000308007 14 6 -0.001823072 0.000477373 0.001972461 15 1 -0.000248780 0.000001651 0.000321449 16 1 -0.000115849 0.000052094 0.000065458 17 6 -0.001363030 0.000134996 0.002139201 18 1 -0.000089501 0.000037967 0.000090031 19 1 -0.000138201 0.000016883 0.000256134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573988 RMS 0.000958005 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517835 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15374 # 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 -2.763821 -1.148371 -0.450068 2 6 0 -1.620165 -1.557347 0.136025 3 6 0 -0.649627 -0.605797 0.697036 4 6 0 -0.965251 0.835373 0.568778 5 6 0 -2.212883 1.198695 -0.116873 6 6 0 -3.067197 0.268565 -0.588456 7 1 0 -3.493555 -1.856664 -0.841704 8 1 0 -1.380372 -2.615312 0.238862 9 1 0 -2.416980 2.265126 -0.221937 10 1 0 -3.996910 0.537886 -1.085542 11 8 0 1.515993 1.183306 -0.645919 12 16 0 2.005895 -0.153610 -0.648535 13 8 0 3.222076 -0.696855 -0.160363 14 6 0 -0.129833 1.803465 0.998182 15 1 0 -0.308471 2.856224 0.822959 16 1 0 0.783799 1.622784 1.547835 17 6 0 0.495331 -1.055948 1.255566 18 1 0 1.173372 -0.440363 1.831973 19 1 0 0.752400 -2.104905 1.308513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465776 1.470417 0.000000 4 C 2.864985 2.518192 1.480891 0.000000 5 C 2.433777 2.830378 2.522382 1.469254 0.000000 6 C 1.455642 2.439820 2.874307 2.465489 1.348104 7 H 1.089757 2.134276 3.467033 3.953333 3.391272 8 H 2.130839 1.089664 2.186792 3.491188 3.919984 9 H 3.438649 3.921014 3.494317 2.185622 1.090857 10 H 2.183529 3.395753 3.961048 3.466443 2.134887 11 O 4.877692 4.237700 3.113571 2.784442 3.766250 12 S 4.876384 3.966651 3.011117 3.359709 4.462004 13 O 6.009888 4.927026 3.966548 4.518083 5.756195 14 C 4.212915 3.776170 2.483026 1.348893 2.438891 15 H 4.866839 4.655323 3.481068 2.140049 2.693970 16 H 4.925091 4.229123 2.783009 2.153542 3.454158 17 C 3.679646 2.445424 1.351118 2.486377 3.781723 18 H 4.605483 3.453657 2.153781 2.792288 4.236890 19 H 4.046155 2.702520 2.141706 3.484647 4.662446 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010546 0.000000 10 H 1.088115 2.459002 4.306156 2.495065 0.000000 11 O 4.673936 5.863047 4.858113 4.101020 5.567937 12 S 5.090982 5.760352 4.279516 5.059060 6.058284 13 O 6.377323 6.849021 5.002238 6.369935 7.382025 14 C 3.674431 5.300599 4.654675 2.633033 4.571420 15 H 4.037158 5.926819 5.606055 2.426317 4.756222 16 H 4.607365 6.009344 4.935433 3.713446 5.564787 17 C 4.224494 4.577216 2.642643 4.657693 5.310491 18 H 4.933911 5.561894 3.713490 4.942554 6.016700 19 H 4.880693 4.765836 2.439955 5.611097 5.939005 11 12 13 14 15 11 O 0.000000 12 S 1.423852 0.000000 13 O 2.584857 1.418634 0.000000 14 C 2.407572 3.332139 4.339252 0.000000 15 H 2.878355 4.071939 5.104513 1.082090 0.000000 16 H 2.354104 3.077846 3.774104 1.081428 1.799965 17 C 3.109928 2.592608 3.093370 2.938250 4.017255 18 H 2.982220 2.632155 2.869212 2.725493 3.752526 19 H 3.900667 3.034607 3.199922 4.018705 5.096470 16 17 18 19 16 H 0.000000 17 C 2.710025 0.000000 18 H 2.118744 1.082095 0.000000 19 H 3.735495 1.081295 1.794973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862990 0.6624607 0.5769659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8071896944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784140819854E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=2.23D-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 0.000085552 -0.000149441 -0.000466942 2 6 -0.000076067 0.000023405 -0.000019328 3 6 -0.000555829 0.000155911 0.000644501 4 6 -0.000833057 0.000179470 0.000714312 5 6 -0.000738172 -0.000047135 0.000366866 6 6 -0.000224953 -0.000182409 -0.000264671 7 1 0.000041957 -0.000016986 -0.000082165 8 1 0.000013825 0.000006439 -0.000015871 9 1 -0.000085706 -0.000008542 0.000043572 10 1 -0.000002498 -0.000028791 -0.000054103 11 8 0.002149567 0.000204227 -0.002154293 12 16 0.003386148 0.000508418 -0.002786059 13 8 0.000289754 -0.001365639 -0.000307217 14 6 -0.001666351 0.000408344 0.001771879 15 1 -0.000219368 0.000000387 0.000278501 16 1 -0.000110153 0.000044793 0.000073652 17 6 -0.001244864 0.000202366 0.001936154 18 1 -0.000086873 0.000041994 0.000090896 19 1 -0.000122910 0.000023187 0.000230315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386148 RMS 0.000894276 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714540 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42298 # 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 -2.763052 -1.149564 -0.453499 2 6 0 -1.620836 -1.557198 0.135853 3 6 0 -0.653475 -0.604748 0.701846 4 6 0 -0.971151 0.836918 0.574064 5 6 0 -2.218424 1.198350 -0.114169 6 6 0 -3.068858 0.267296 -0.590356 7 1 0 -3.490023 -1.858419 -0.849139 8 1 0 -1.379167 -2.614860 0.237592 9 1 0 -2.424535 2.264521 -0.217888 10 1 0 -3.997447 0.535365 -1.090269 11 8 0 1.527668 1.184238 -0.657274 12 16 0 2.014890 -0.152107 -0.655996 13 8 0 3.223741 -0.704408 -0.161998 14 6 0 -0.141871 1.806028 1.010669 15 1 0 -0.326742 2.859149 0.845055 16 1 0 0.775670 1.625633 1.553611 17 6 0 0.486326 -1.054288 1.269273 18 1 0 1.166882 -0.435680 1.838972 19 1 0 0.742798 -2.103027 1.327102 --------------------------------------------------------------------- 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 2.865817 2.519109 1.481771 0.000000 5 C 2.434022 2.830665 2.523115 1.469690 0.000000 6 C 1.455933 2.439862 2.874773 2.465911 1.347906 7 H 1.089721 2.134198 3.467455 3.954120 3.391309 8 H 2.130689 1.089680 2.186940 3.492056 3.920288 9 H 3.438907 3.921301 3.495035 2.185764 1.090853 10 H 2.183619 3.395655 3.961525 3.466901 2.134769 11 O 4.888602 4.249424 3.131304 2.807298 3.785283 12 S 4.885146 3.977413 3.028001 3.377522 4.476411 13 O 6.010393 4.928072 3.973533 4.529303 5.765409 14 C 4.213064 3.776762 2.483738 1.348148 2.438567 15 H 4.867405 4.656369 3.482219 2.139654 2.693850 16 H 4.924709 4.228912 2.782546 2.152432 3.453789 17 C 3.679059 2.444932 1.350261 2.486807 3.782058 18 H 4.605370 3.453953 2.152984 2.791179 4.236167 19 H 4.046062 2.702549 2.141346 3.485393 4.663174 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491766 0.000000 9 H 2.131382 4.304925 5.010849 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687569 5.871268 4.866581 4.120677 5.579911 12 S 5.101440 5.766530 4.287572 5.073512 6.067075 13 O 6.381575 6.846790 4.999626 6.381276 7.385409 14 C 3.673993 5.300677 4.655406 2.632513 4.570994 15 H 4.036992 5.927233 5.607262 2.425730 4.755999 16 H 4.606741 6.008990 4.935282 3.713179 5.564299 17 C 4.224231 4.576641 2.641933 4.658245 5.310240 18 H 4.933284 5.562094 3.714243 4.941663 6.016117 19 H 4.880963 4.765777 2.439619 5.611993 5.939252 11 12 13 14 15 11 O 0.000000 12 S 1.422393 0.000000 13 O 2.586300 1.417883 0.000000 14 C 2.440496 3.356141 4.359448 0.000000 15 H 2.915675 4.099275 5.130207 1.081975 0.000000 16 H 2.376624 3.094897 3.790179 1.081300 1.799701 17 C 3.131609 2.618607 3.108761 2.939884 4.019457 18 H 2.997590 2.650358 2.882146 2.724734 3.751624 19 H 3.919168 3.058919 3.213818 4.020383 5.098968 16 17 18 19 16 H 0.000000 17 C 2.710451 0.000000 18 H 2.117426 1.081845 0.000000 19 H 3.735679 1.081192 1.794966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736017 0.6589721 0.5751227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4161072524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827265589766E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=5.40D-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 0.000101801 -0.000144667 -0.000465713 2 6 -0.000069877 0.000030342 -0.000003605 3 6 -0.000549069 0.000161366 0.000629720 4 6 -0.000817673 0.000165947 0.000691682 5 6 -0.000732067 -0.000053588 0.000379035 6 6 -0.000219670 -0.000181080 -0.000245744 7 1 0.000044989 -0.000016068 -0.000082256 8 1 0.000014169 0.000007303 -0.000012740 9 1 -0.000086246 -0.000009516 0.000047540 10 1 -0.000003205 -0.000028224 -0.000049875 11 8 0.002025729 0.000212119 -0.001941814 12 16 0.003173983 0.000461345 -0.002568198 13 8 0.000249882 -0.001319937 -0.000302995 14 6 -0.001518800 0.000354268 0.001579799 15 1 -0.000193037 0.000000703 0.000238849 16 1 -0.000104111 0.000039129 0.000077735 17 6 -0.001126100 0.000249135 0.001735098 18 1 -0.000083021 0.000044123 0.000089446 19 1 -0.000107678 0.000027299 0.000204035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173983 RMS 0.000828756 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006099133 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 = 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 -2.762125 -1.150797 -0.457187 2 6 0 -1.621482 -1.556992 0.135795 3 6 0 -0.657603 -0.603546 0.706901 4 6 0 -0.977435 0.838447 0.579585 5 6 0 -2.224324 1.197947 -0.111148 6 6 0 -3.070630 0.265905 -0.592267 7 1 0 -3.486030 -1.860293 -0.857180 8 1 0 -1.377838 -2.614316 0.236482 9 1 0 -2.432732 2.263826 -0.213190 10 1 0 -3.998100 0.532677 -1.094995 11 8 0 1.539605 1.185325 -0.668356 12 16 0 2.023999 -0.150638 -0.663447 13 8 0 3.225327 -0.712303 -0.163730 14 6 0 -0.153747 1.808484 1.022736 15 1 0 -0.344229 2.861805 0.865675 16 1 0 0.767024 1.628447 1.560093 17 6 0 0.477537 -1.052177 1.282576 18 1 0 1.160035 -0.430676 1.846354 19 1 0 0.733700 -2.100634 1.344923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866549 2.519895 1.482513 0.000000 5 C 2.434250 2.830916 2.523727 1.470062 0.000000 6 C 1.456183 2.439889 2.875150 2.466274 1.347743 7 H 1.089687 2.134135 3.467819 3.954813 3.391357 8 H 2.130566 1.089694 2.187059 3.492794 3.920552 9 H 3.439141 3.921552 3.495637 2.185884 1.090846 10 H 2.183694 3.395567 3.961913 3.467294 2.134671 11 O 4.899688 4.261389 3.149462 2.830755 3.804970 12 S 4.893858 3.988252 3.045319 3.395883 4.491321 13 O 6.010655 4.928973 3.980825 4.540986 5.774990 14 C 4.213212 3.777213 2.484253 1.347523 2.438388 15 H 4.867972 4.657238 3.483112 2.139340 2.693949 16 H 4.924278 4.228547 2.781958 2.151426 3.453482 17 C 3.678575 2.444551 1.349523 2.487086 3.782271 18 H 4.605238 3.454191 2.152218 2.790010 4.235340 19 H 4.046058 2.702669 2.141043 3.485961 4.663763 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491811 0.000000 9 H 2.131268 4.304942 5.011115 0.000000 10 H 1.088165 2.458674 4.306061 2.494962 0.000000 11 O 4.701637 5.879495 4.875189 4.141232 5.592329 12 S 5.112125 5.772424 4.295587 5.088696 6.076086 13 O 6.385891 6.844054 4.996693 6.393233 7.388851 14 C 3.673689 5.300767 4.655937 2.632228 4.570724 15 H 4.037022 5.927677 5.608219 2.425566 4.756031 16 H 4.606166 6.008577 4.934918 3.713042 5.563866 17 C 4.223964 4.576186 2.641403 4.658633 5.309984 18 H 4.932608 5.562268 3.714939 4.940651 6.015475 19 H 4.881203 4.765831 2.439488 5.612711 5.939483 11 12 13 14 15 11 O 0.000000 12 S 1.421077 0.000000 13 O 2.587914 1.417171 0.000000 14 C 2.472966 3.379933 4.379522 0.000000 15 H 2.951723 4.125716 5.155158 1.081867 0.000000 16 H 2.399838 3.112757 3.807089 1.081196 1.799520 17 C 3.152862 2.644110 3.123726 2.940989 4.020990 18 H 3.013187 2.669073 2.895718 2.723638 3.750329 19 H 3.937042 3.082354 3.226717 4.021513 5.100726 16 17 18 19 16 H 0.000000 17 C 2.710454 0.000000 18 H 2.115748 1.081625 0.000000 19 H 3.735432 1.081096 1.794981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612006 0.6554613 0.5732480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0279507815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866989121397E-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 0.000113826 -0.000138828 -0.000455117 2 6 -0.000062858 0.000035419 0.000008153 3 6 -0.000533992 0.000163414 0.000605908 4 6 -0.000793471 0.000153652 0.000662514 5 6 -0.000718185 -0.000058681 0.000382833 6 6 -0.000212619 -0.000177506 -0.000224611 7 1 0.000046947 -0.000014839 -0.000080492 8 1 0.000014340 0.000007928 -0.000010086 9 1 -0.000085657 -0.000010477 0.000049933 10 1 -0.000003812 -0.000027457 -0.000045430 11 8 0.001909902 0.000216155 -0.001740252 12 16 0.002951762 0.000409552 -0.002352725 13 8 0.000210978 -0.001261195 -0.000295860 14 6 -0.001384732 0.000313420 0.001402922 15 1 -0.000170383 0.000001830 0.000203845 16 1 -0.000098076 0.000035015 0.000078688 17 6 -0.001012184 0.000278322 0.001544479 18 1 -0.000078418 0.000044690 0.000086450 19 1 -0.000093368 0.000029585 0.000178845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951762 RMS 0.000764433 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96147 # 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 -2.761050 -1.152067 -0.461083 2 6 0 -1.622092 -1.556732 0.135832 3 6 0 -0.661962 -0.602203 0.712154 4 6 0 -0.984066 0.839972 0.585308 5 6 0 -2.230562 1.197488 -0.107838 6 6 0 -3.072513 0.264399 -0.594167 7 1 0 -3.481622 -1.862274 -0.865719 8 1 0 -1.376380 -2.613685 0.235511 9 1 0 -2.441539 2.263040 -0.207902 10 1 0 -3.998879 0.529825 -1.099682 11 8 0 1.551855 1.186560 -0.679151 12 16 0 2.033184 -0.149225 -0.670869 13 8 0 3.226821 -0.720497 -0.165553 14 6 0 -0.165517 1.810894 1.034398 15 1 0 -0.361082 2.864283 0.884909 16 1 0 0.757917 1.631306 1.567147 17 6 0 0.468976 -1.049681 1.295450 18 1 0 1.152902 -0.425412 1.854045 19 1 0 0.725124 -2.097799 1.361896 --------------------------------------------------------------------- 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 2.867198 2.520574 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875453 2.466587 1.347609 7 H 1.089655 2.134084 3.468133 3.955426 3.391412 8 H 2.130466 1.089706 2.187153 3.493424 3.920785 9 H 3.439352 3.921773 3.496143 2.185986 1.090838 10 H 2.183756 3.395487 3.962228 3.467632 2.134589 11 O 4.910996 4.273615 3.168026 2.854799 3.825336 12 S 4.902487 3.999111 3.062965 3.414717 4.506681 13 O 6.010673 4.929713 3.988358 4.553068 5.784896 14 C 4.213358 3.777557 2.484620 1.346994 2.438315 15 H 4.868532 4.657964 3.483805 2.139089 2.694199 16 H 4.923821 4.228084 2.781301 2.150517 3.453228 17 C 3.678173 2.444254 1.348885 2.487252 3.782392 18 H 4.605091 3.454378 2.151488 2.788821 4.234456 19 H 4.046118 2.702852 2.140790 3.486390 4.664238 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491861 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 O 4.716183 5.887791 4.883956 4.162701 5.605247 12 S 5.122998 5.778026 4.303512 5.104557 6.085291 13 O 6.390253 6.840840 4.993442 6.405746 7.392336 14 C 3.673485 5.300864 4.656319 2.632113 4.570568 15 H 4.037192 5.928137 5.608982 2.425702 4.756244 16 H 4.605639 6.008131 4.934412 3.713005 5.563483 17 C 4.223695 4.575826 2.641006 4.658893 5.309729 18 H 4.931907 5.562419 3.715569 4.939576 6.014800 19 H 4.881414 4.765968 2.439508 5.613282 5.939695 11 12 13 14 15 11 O 0.000000 12 S 1.419883 0.000000 13 O 2.589626 1.416498 0.000000 14 C 2.505077 3.403570 4.399521 0.000000 15 H 2.986698 4.151407 5.179494 1.081767 0.000000 16 H 2.423632 3.131344 3.824750 1.081113 1.799400 17 C 3.173712 2.669078 3.138248 2.941704 4.022021 18 H 3.028977 2.688190 2.909809 2.722337 3.748795 19 H 3.954285 3.104851 3.238603 4.022235 5.101922 16 17 18 19 16 H 0.000000 17 C 2.710166 0.000000 18 H 2.113862 1.081432 0.000000 19 H 3.734893 1.081008 1.795016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490901 0.6519384 0.5713416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6428014820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903482257763E-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 0.000121393 -0.000132289 -0.000436621 2 6 -0.000055008 0.000039143 0.000015690 3 6 -0.000512241 0.000162938 0.000574868 4 6 -0.000762724 0.000142714 0.000628459 5 6 -0.000698166 -0.000062667 0.000379165 6 6 -0.000204858 -0.000172397 -0.000202091 7 1 0.000047854 -0.000013446 -0.000077166 8 1 0.000014453 0.000008382 -0.000008032 9 1 -0.000084092 -0.000011407 0.000050857 10 1 -0.000004367 -0.000026560 -0.000040922 11 8 0.001802928 0.000217222 -0.001554206 12 16 0.002729934 0.000356490 -0.002146929 13 8 0.000174266 -0.001194813 -0.000286374 14 6 -0.001265501 0.000282987 0.001244614 15 1 -0.000151349 0.000003201 0.000173905 16 1 -0.000092294 0.000032147 0.000077502 17 6 -0.000906312 0.000293758 0.001369084 18 1 -0.000073468 0.000044096 0.000082517 19 1 -0.000080447 0.000030501 0.000155681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729934 RMS 0.000703153 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23072 # 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 -2.759846 -1.153371 -0.465130 2 6 0 -1.622652 -1.556420 0.135940 3 6 0 -0.666505 -0.600729 0.717550 4 6 0 -0.991005 0.841502 0.591196 5 6 0 -2.237116 1.196970 -0.104278 6 6 0 -3.074508 0.262784 -0.596029 7 1 0 -3.476854 -1.864350 -0.874630 8 1 0 -1.374779 -2.612972 0.234644 9 1 0 -2.450909 2.262159 -0.202110 10 1 0 -3.999795 0.526812 -1.104287 11 8 0 1.564458 1.187938 -0.689651 12 16 0 2.042411 -0.147882 -0.678251 13 8 0 3.228211 -0.728949 -0.167456 14 6 0 -0.177239 1.813310 1.045684 15 1 0 -0.377455 2.866657 0.902885 16 1 0 0.748388 1.634280 1.574670 17 6 0 0.460646 -1.046860 1.307882 18 1 0 1.145540 -0.419947 1.861987 19 1 0 0.717069 -2.094589 1.377986 --------------------------------------------------------------------- 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 2.867776 2.521164 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875695 2.466861 1.347497 7 H 1.089625 2.134042 3.468405 3.955973 3.391470 8 H 2.130382 1.089718 2.187229 3.493966 3.920988 9 H 3.439544 3.921968 3.496569 2.186074 1.090828 10 H 2.183807 3.395413 3.962482 3.467927 2.134518 11 O 4.922574 4.286113 3.186964 2.879405 3.846388 12 S 4.911018 4.009935 3.080838 3.433947 4.522436 13 O 6.010454 4.930277 3.996060 4.565485 5.795080 14 C 4.213503 3.777821 2.484881 1.346545 2.438315 15 H 4.869074 4.658577 3.484346 2.138889 2.694545 16 H 4.923361 4.227569 2.780619 2.149698 3.453019 17 C 3.677837 2.444020 1.348331 2.487336 3.782445 18 H 4.604934 3.454518 2.150796 2.787649 4.233554 19 H 4.046220 2.703072 2.140577 3.486715 4.664619 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491915 0.000000 9 H 2.131091 4.304987 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494875 0.000000 11 O 4.731244 5.896227 4.892887 4.185070 5.618711 12 S 5.134030 5.783348 4.311291 5.121028 6.094668 13 O 6.394644 6.837186 4.989863 6.418748 7.395854 14 C 3.673352 5.300966 4.656592 2.632115 4.570491 15 H 4.037449 5.928597 5.609593 2.426035 4.756571 16 H 4.605156 6.007674 4.933827 3.713042 5.563141 17 C 4.223430 4.575539 2.640706 4.659059 5.309477 18 H 4.931203 5.562543 3.716127 4.938484 6.014117 19 H 4.881597 4.766159 2.439626 5.613736 5.939885 11 12 13 14 15 11 O 0.000000 12 S 1.418797 0.000000 13 O 2.591374 1.415864 0.000000 14 C 2.536923 3.427108 4.419488 0.000000 15 H 3.020810 4.176505 5.203349 1.081674 0.000000 16 H 2.447925 3.150595 3.843095 1.081047 1.799325 17 C 3.194191 2.693486 3.152317 2.942144 4.022692 18 H 3.044937 2.707620 2.924319 2.720943 3.747153 19 H 3.970915 3.126389 3.249492 4.022671 5.102712 16 17 18 19 16 H 0.000000 17 C 2.709701 0.000000 18 H 2.111902 1.081263 0.000000 19 H 3.734184 1.080927 1.795068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372652 0.6484117 0.5694041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2606995304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936970946242E-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 0.000124696 -0.000125352 -0.000411997 2 6 -0.000046375 0.000041859 0.000019244 3 6 -0.000485639 0.000160635 0.000538629 4 6 -0.000727521 0.000133099 0.000591111 5 6 -0.000673403 -0.000065659 0.000369089 6 6 -0.000197173 -0.000166364 -0.000178867 7 1 0.000047787 -0.000012020 -0.000072646 8 1 0.000014579 0.000008716 -0.000006605 9 1 -0.000081710 -0.000012265 0.000050483 10 1 -0.000004920 -0.000025592 -0.000036451 11 8 0.001704388 0.000215992 -0.001385829 12 16 0.002515718 0.000305000 -0.001954975 13 8 0.000140354 -0.001125076 -0.000275098 14 6 -0.001160721 0.000259978 0.001105865 15 1 -0.000135528 0.000004468 0.000148843 16 1 -0.000086907 0.000030152 0.000075030 17 6 -0.000810052 0.000299220 0.001211105 18 1 -0.000068488 0.000042721 0.000078077 19 1 -0.000069086 0.000030487 0.000134993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515718 RMS 0.000645959 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49998 # 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 -2.758534 -1.154707 -0.469267 2 6 0 -1.623147 -1.556058 0.136088 3 6 0 -0.671184 -0.599133 0.723031 4 6 0 -0.998210 0.843044 0.597206 5 6 0 -2.243953 1.196395 -0.100514 6 6 0 -3.076620 0.261066 -0.597826 7 1 0 -3.471792 -1.866512 -0.883774 8 1 0 -1.373016 -2.612177 0.233833 9 1 0 -2.460783 2.261179 -0.195911 10 1 0 -4.000866 0.523642 -1.108765 11 8 0 1.577440 1.189452 -0.699855 12 16 0 2.051653 -0.146622 -0.685581 13 8 0 3.229487 -0.737625 -0.169429 14 6 0 -0.188960 1.815767 1.056633 15 1 0 -0.393492 2.868984 0.919757 16 1 0 0.738462 1.637419 1.582590 17 6 0 0.452548 -1.043763 1.319873 18 1 0 1.137992 -0.414325 1.870134 19 1 0 0.709519 -2.091061 1.393194 --------------------------------------------------------------------- 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 2.868295 2.521680 1.484134 0.000000 5 C 2.434841 2.831498 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 1.089595 2.134007 3.468642 3.956464 3.391531 8 H 2.130312 1.089728 2.187289 3.494435 3.921166 9 H 3.439717 3.922137 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962687 3.468184 2.134458 11 O 4.934463 4.298883 3.206236 2.904537 3.868114 12 S 4.919444 4.020673 3.098838 3.453498 4.538528 13 O 6.010013 4.930642 4.003860 4.578172 5.805491 14 C 4.213645 3.778029 2.485070 1.346160 2.438362 15 H 4.869590 4.659098 3.484774 2.138728 2.694943 16 H 4.922913 4.227040 2.779947 2.148963 3.452845 17 C 3.677551 2.443830 1.347846 2.487366 3.782450 18 H 4.604767 3.454614 2.150143 2.786518 4.232662 19 H 4.046346 2.703308 2.140399 3.486963 4.664925 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491971 0.000000 9 H 2.131020 4.305011 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746850 5.904870 4.901975 4.208302 5.632763 12 S 5.145201 5.788415 4.318871 5.138031 6.104206 13 O 6.399054 6.833140 4.985940 6.432161 7.399402 14 C 3.673270 5.301070 4.656789 2.632193 4.570467 15 H 4.037757 5.929045 5.610089 2.426487 4.756962 16 H 4.604716 6.007222 4.933210 3.713127 5.562834 17 C 4.223171 4.575305 2.640472 4.659157 5.309232 18 H 4.930510 5.562640 3.716611 4.937413 6.013442 19 H 4.881752 4.766378 2.439802 5.614095 5.940050 11 12 13 14 15 11 O 0.000000 12 S 1.417807 0.000000 13 O 2.593113 1.415270 0.000000 14 C 2.568597 3.450599 4.439462 0.000000 15 H 3.054267 4.201158 5.226847 1.081589 0.000000 16 H 2.472673 3.170469 3.862074 1.080995 1.799283 17 C 3.214332 2.717323 3.165932 2.942404 4.023117 18 H 3.061055 2.727292 2.939165 2.719540 3.745501 19 H 3.986967 3.146979 3.259420 4.022915 5.103217 16 17 18 19 16 H 0.000000 17 C 2.709152 0.000000 18 H 2.109967 1.081116 0.000000 19 H 3.733400 1.080853 1.795134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257213 0.6448885 0.5674365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8816815812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967703645824E-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 0.000124231 -0.000118270 -0.000383126 2 6 -0.000037166 0.000043764 0.000019460 3 6 -0.000455963 0.000157047 0.000499278 4 6 -0.000689661 0.000124650 0.000551947 5 6 -0.000645118 -0.000067707 0.000353830 6 6 -0.000190016 -0.000159889 -0.000155592 7 1 0.000046878 -0.000010654 -0.000067329 8 1 0.000014757 0.000008971 -0.000005762 9 1 -0.000078673 -0.000012999 0.000049025 10 1 -0.000005500 -0.000024598 -0.000032098 11 8 0.001613369 0.000212890 -0.001235600 12 16 0.002313751 0.000257220 -0.001778838 13 8 0.000109339 -0.001055077 -0.000262606 14 6 -0.001069033 0.000241824 0.000986048 15 1 -0.000122397 0.000005456 0.000128165 16 1 -0.000081978 0.000028688 0.000071918 17 6 -0.000723874 0.000297891 0.001070907 18 1 -0.000063682 0.000040891 0.000073477 19 1 -0.000059264 0.000029903 0.000116895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313751 RMS 0.000593332 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76923 # 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 -2.757142 -1.156073 -0.473436 2 6 0 -1.623562 -1.555647 0.136248 3 6 0 -0.675952 -0.597423 0.728539 4 6 0 -1.005641 0.844602 0.603294 5 6 0 -2.251040 1.195762 -0.096596 6 6 0 -3.078855 0.259249 -0.599531 7 1 0 -3.466504 -1.868751 -0.893021 8 1 0 -1.371071 -2.611304 0.233025 9 1 0 -2.471093 2.260101 -0.189416 10 1 0 -4.002109 0.520319 -1.113069 11 8 0 1.590820 1.191098 -0.709769 12 16 0 2.060889 -0.145451 -0.692854 13 8 0 3.230638 -0.746496 -0.171458 14 6 0 -0.200722 1.818290 1.067294 15 1 0 -0.409316 2.871301 0.935684 16 1 0 0.728155 1.640753 1.590868 17 6 0 0.444678 -1.040430 1.331431 18 1 0 1.130292 -0.408578 1.878454 19 1 0 0.702451 -2.087263 1.407549 --------------------------------------------------------------------- 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 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831642 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 3.956904 3.391591 8 H 2.130253 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922283 3.497230 2.186223 1.090805 10 H 2.183887 3.395278 3.962851 3.468411 2.134405 11 O 4.946700 4.311914 3.225801 2.930154 3.890487 12 S 4.927771 4.031283 3.116879 3.473300 4.554899 13 O 6.009364 4.930788 4.011691 4.591067 5.816078 14 C 4.213783 3.778197 2.485209 1.345830 2.438438 15 H 4.870077 4.659545 3.485118 2.138596 2.695362 16 H 4.922487 4.226519 2.779309 2.148303 3.452702 17 C 3.677305 2.443671 1.347422 2.487359 3.782421 18 H 4.604593 3.454672 2.149531 2.785446 4.231800 19 H 4.046480 2.703545 2.140250 3.487153 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 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 O 4.763020 5.913779 4.911203 4.232336 5.647428 12 S 5.156497 5.793264 4.326203 5.155482 6.113900 13 O 6.403474 6.828750 4.981651 6.445904 7.402977 14 C 3.673222 5.301173 4.656933 2.632319 4.570476 15 H 4.038086 5.929474 5.610496 2.427002 4.757380 16 H 4.604316 6.006787 4.932593 3.713245 5.562557 17 C 4.222921 4.575112 2.640282 4.659206 5.308995 18 H 4.929840 5.562707 3.717022 4.936386 6.012786 19 H 4.881881 4.766608 2.440004 5.614379 5.940192 11 12 13 14 15 11 O 0.000000 12 S 1.416903 0.000000 13 O 2.594812 1.414716 0.000000 14 C 2.600182 3.474088 4.459469 0.000000 15 H 3.087255 4.225499 5.250094 1.081511 0.000000 16 H 2.497861 3.190939 3.881646 1.080954 1.799265 17 C 3.234170 2.740594 3.179095 2.942547 4.023376 18 H 3.077328 2.747157 2.954282 2.718183 3.743904 19 H 4.002485 3.166651 3.268433 4.023038 5.103532 16 17 18 19 16 H 0.000000 17 C 2.708580 0.000000 18 H 2.108122 1.080989 0.000000 19 H 3.732609 1.080787 1.795211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144544 0.6413747 0.5654403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5058021963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000472 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995931011056E-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=6.00D-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=2.42D-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 0.000120697 -0.000111231 -0.000351832 2 6 -0.000027677 0.000045001 0.000017210 3 6 -0.000424812 0.000152544 0.000458739 4 6 -0.000650620 0.000117174 0.000512337 5 6 -0.000614370 -0.000068856 0.000334706 6 6 -0.000183532 -0.000153330 -0.000132922 7 1 0.000045289 -0.000009409 -0.000061584 8 1 0.000014977 0.000009174 -0.000005392 9 1 -0.000075145 -0.000013564 0.000046728 10 1 -0.000006104 -0.000023607 -0.000027944 11 8 0.001528844 0.000208269 -0.001102911 12 16 0.002126576 0.000214510 -0.001619065 13 8 0.000081094 -0.000986892 -0.000249411 14 6 -0.000988707 0.000226591 0.000883543 15 1 -0.000111428 0.000006109 0.000111230 16 1 -0.000077516 0.000027493 0.000068600 17 6 -0.000647514 0.000292191 0.000947781 18 1 -0.000059183 0.000038831 0.000068900 19 1 -0.000050868 0.000029003 0.000101287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126576 RMS 0.000545380 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309244 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03849 # 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 -2.755696 -1.157466 -0.477581 2 6 0 -1.623883 -1.555189 0.136392 3 6 0 -0.680771 -0.595608 0.734026 4 6 0 -1.013263 0.846179 0.609419 5 6 0 -2.258338 1.195073 -0.092576 6 6 0 -3.081219 0.257340 -0.601119 7 1 0 -3.461058 -1.871062 -0.902248 8 1 0 -1.368923 -2.610353 0.232169 9 1 0 -2.481765 2.258926 -0.182734 10 1 0 -4.003539 0.516848 -1.117158 11 8 0 1.604601 1.192868 -0.719404 12 16 0 2.070103 -0.144371 -0.700066 13 8 0 3.231653 -0.755537 -0.173533 14 6 0 -0.212558 1.820887 1.077717 15 1 0 -0.425026 2.873629 0.950818 16 1 0 0.717476 1.644291 1.599486 17 6 0 0.437028 -1.036892 1.342573 18 1 0 1.122464 -0.402729 1.886920 19 1 0 0.695837 -2.083231 1.421097 --------------------------------------------------------------------- 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 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876158 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391650 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922406 3.497483 2.186289 1.090793 10 H 2.183917 3.395215 3.962982 3.468613 2.134358 11 O 4.959308 4.325195 3.245617 2.956209 3.913465 12 S 4.936010 4.041732 3.134891 3.493291 4.571494 13 O 6.008523 4.930692 4.019490 4.604109 5.826786 14 C 4.213916 3.778336 2.485316 1.345544 2.438533 15 H 4.870531 4.659933 3.485399 2.138488 2.695784 16 H 4.922089 4.226023 2.778715 2.147713 3.452583 17 C 3.677089 2.443534 1.347047 2.487331 3.782369 18 H 4.604413 3.454697 2.148958 2.784440 4.230980 19 H 4.046615 2.703774 2.140125 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492083 0.000000 9 H 2.130900 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 O 4.779761 5.923006 4.920551 4.257097 5.662724 12 S 5.167909 5.797938 4.333247 5.173294 6.123749 13 O 6.407894 6.824061 4.976971 6.459893 7.406578 14 C 3.673198 5.301274 4.657040 2.632473 4.570507 15 H 4.038420 5.929877 5.610834 2.427545 4.757804 16 H 4.603952 6.006373 4.931998 3.713384 5.562307 17 C 4.222681 4.574946 2.640121 4.659220 5.308768 18 H 4.929197 5.562745 3.717367 4.935417 6.012155 19 H 4.881985 4.766836 2.440214 5.614601 5.940309 11 12 13 14 15 11 O 0.000000 12 S 1.416077 0.000000 13 O 2.596451 1.414199 0.000000 14 C 2.631752 3.497612 4.479529 0.000000 15 H 3.119933 4.249636 5.273169 1.081439 0.000000 16 H 2.523494 3.211985 3.901776 1.080922 1.799264 17 C 3.253737 2.763313 3.191813 2.942620 4.023528 18 H 3.093753 2.767176 2.969616 2.716903 3.742396 19 H 4.017514 3.185454 3.276580 4.023087 5.103719 16 17 18 19 16 H 0.000000 17 C 2.708024 0.000000 18 H 2.106401 1.080879 0.000000 19 H 3.731850 1.080728 1.795296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034598 0.6378750 0.5634176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1331408791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102189376623E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=5.57D-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 0.000114908 -0.000104398 -0.000319721 2 6 -0.000018334 0.000045656 0.000013466 3 6 -0.000393459 0.000147404 0.000418650 4 6 -0.000611527 0.000110476 0.000473423 5 6 -0.000582106 -0.000069181 0.000313068 6 6 -0.000177617 -0.000146882 -0.000111538 7 1 0.000043195 -0.000008316 -0.000055727 8 1 0.000015206 0.000009340 -0.000005353 9 1 -0.000071286 -0.000013933 0.000043850 10 1 -0.000006711 -0.000022639 -0.000024058 11 8 0.001449849 0.000202433 -0.000986479 12 16 0.001955244 0.000177526 -0.001475339 13 8 0.000055346 -0.000921724 -0.000235957 14 6 -0.000917958 0.000212984 0.000796221 15 1 -0.000102164 0.000006441 0.000097384 16 1 -0.000073480 0.000026392 0.000065305 17 6 -0.000580317 0.000283786 0.000840400 18 1 -0.000055052 0.000036679 0.000064458 19 1 -0.000043735 0.000027955 0.000087947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955244 RMS 0.000501968 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30776 # 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 -2.754220 -1.158884 -0.481655 2 6 0 -1.624101 -1.554683 0.136498 3 6 0 -0.685607 -0.593696 0.739450 4 6 0 -1.021040 0.847773 0.615546 5 6 0 -2.265810 1.194331 -0.088501 6 6 0 -3.083714 0.255344 -0.602573 7 1 0 -3.455515 -1.873437 -0.911353 8 1 0 -1.366559 -2.609325 0.231225 9 1 0 -2.492725 2.257657 -0.175968 10 1 0 -4.005168 0.513234 -1.120999 11 8 0 1.618778 1.194757 -0.728773 12 16 0 2.079285 -0.143378 -0.707216 13 8 0 3.232521 -0.764727 -0.175641 14 6 0 -0.224489 1.823562 1.087948 15 1 0 -0.440695 2.875978 0.965299 16 1 0 0.706431 1.648027 1.608440 17 6 0 0.429589 -1.033176 1.353320 18 1 0 1.114526 -0.396793 1.895512 19 1 0 0.689648 -2.078994 1.433894 --------------------------------------------------------------------- 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 2.869571 2.522888 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876249 2.467674 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921565 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963085 3.468793 2.134318 11 O 4.972304 4.338707 3.265644 2.982655 3.937000 12 S 4.944178 4.051999 3.152817 3.513416 4.588258 13 O 6.007501 4.930338 4.027204 4.617241 5.837563 14 C 4.214046 3.778454 2.485401 1.345296 2.438638 15 H 4.870954 4.660270 3.485631 2.138397 2.696197 16 H 4.921723 4.225559 2.778172 2.147184 3.452487 17 C 3.676897 2.443413 1.346715 2.487288 3.782302 18 H 4.604226 3.454694 2.148425 2.783504 4.230207 19 H 4.046746 2.703991 2.140021 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492138 0.000000 9 H 2.130849 4.305078 5.012142 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 4.797067 5.932588 4.929997 4.282500 5.678652 12 S 5.179429 5.802481 4.339977 5.191384 6.133752 13 O 6.412304 6.819116 4.971882 6.474044 7.410197 14 C 3.673192 5.301371 4.657122 2.632644 4.570551 15 H 4.038750 5.930254 5.611118 2.428094 4.758221 16 H 4.603623 6.005986 4.931436 3.713537 5.562082 17 C 4.222452 4.574802 2.639979 4.659208 5.308550 18 H 4.928583 5.562755 3.717651 4.934510 6.011551 19 H 4.882068 4.767055 2.440420 5.614774 5.940405 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598018 1.413719 0.000000 14 C 2.663364 3.521199 4.499646 0.000000 15 H 3.152430 4.273653 5.296130 1.081373 0.000000 16 H 2.549588 3.233593 3.922431 1.080896 1.799275 17 C 3.273067 2.785506 3.204093 2.942650 4.023610 18 H 3.110333 2.787323 2.985122 2.715713 3.740994 19 H 4.032103 3.203443 3.283915 4.023092 5.103822 16 17 18 19 16 H 0.000000 17 C 2.707504 0.000000 18 H 2.104814 1.080784 0.000000 19 H 3.731144 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): 1.7927313 0.6343936 0.5613710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7638006646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581585659E-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 0.000107636 -0.000097855 -0.000288104 2 6 -0.000009519 0.000045813 0.000009120 3 6 -0.000362934 0.000141802 0.000380324 4 6 -0.000573222 0.000104373 0.000436151 5 6 -0.000549135 -0.000068796 0.000290127 6 6 -0.000172012 -0.000140657 -0.000091993 7 1 0.000040773 -0.000007375 -0.000050009 8 1 0.000015393 0.000009477 -0.000005498 9 1 -0.000067237 -0.000014102 0.000040618 10 1 -0.000007266 -0.000021697 -0.000020523 11 8 0.001375604 0.000195649 -0.000884648 12 16 0.001799663 0.000146391 -0.001346852 13 8 0.000031822 -0.000860135 -0.000222607 14 6 -0.000855126 0.000200212 0.000721769 15 1 -0.000094217 0.000006500 0.000086021 16 1 -0.000069822 0.000025295 0.000062138 17 6 -0.000521402 0.000273739 0.000747145 18 1 -0.000051298 0.000034517 0.000060214 19 1 -0.000037702 0.000026849 0.000076608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799663 RMS 0.000462811 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57702 # 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 -2.752736 -1.160327 -0.485621 2 6 0 -1.624211 -1.554135 0.136555 3 6 0 -0.690437 -0.591697 0.744782 4 6 0 -1.028942 0.849383 0.621648 5 6 0 -2.273418 1.193537 -0.084416 6 6 0 -3.086338 0.253265 -0.603884 7 1 0 -3.449927 -1.875871 -0.920257 8 1 0 -1.363972 -2.608223 0.230167 9 1 0 -2.503902 2.256299 -0.169210 10 1 0 -4.006998 0.509484 -1.124576 11 8 0 1.633339 1.196757 -0.737892 12 16 0 2.088427 -0.142465 -0.714307 13 8 0 3.233229 -0.774048 -0.177771 14 6 0 -0.236529 1.826307 1.098032 15 1 0 -0.456373 2.878349 0.979246 16 1 0 0.695030 1.651946 1.617734 17 6 0 0.422350 -1.029304 1.363696 18 1 0 1.106492 -0.390783 1.904213 19 1 0 0.683853 -2.074578 1.445999 --------------------------------------------------------------------- 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 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 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 3.921662 9 H 3.440257 3.922595 3.497873 2.186407 1.090769 10 H 2.183966 3.395092 3.963165 3.468955 2.134282 11 O 4.985693 4.352435 3.285852 3.009444 3.961034 12 S 4.952292 4.062075 3.170620 3.533628 4.605144 13 O 6.006310 4.929711 4.034787 4.630410 5.848356 14 C 4.214171 3.778556 2.485470 1.345079 2.438749 15 H 4.871347 4.660567 3.485825 2.138321 2.696595 16 H 4.921389 4.225130 2.777678 2.146712 3.452411 17 C 3.676725 2.443303 1.346420 2.487237 3.782223 18 H 4.604036 3.454669 2.147929 2.782636 4.229481 19 H 4.046870 2.704194 2.139933 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492192 0.000000 9 H 2.130802 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 O 4.814923 5.942549 4.939523 4.308456 5.695197 12 S 5.191048 5.806933 4.346384 5.209672 6.143904 13 O 6.416686 6.813947 4.966374 6.488278 7.413823 14 C 3.673198 5.301465 4.657185 2.632826 4.570606 15 H 4.039069 5.930606 5.611358 2.428636 4.758627 16 H 4.603328 6.005627 4.930910 3.713701 5.561883 17 C 4.222231 4.574674 2.639852 4.659178 5.308341 18 H 4.927998 5.562739 3.717884 4.933667 6.010975 19 H 4.882131 4.767262 2.440617 5.614907 5.940481 11 12 13 14 15 11 O 0.000000 12 S 1.414629 0.000000 13 O 2.599511 1.413273 0.000000 14 C 2.695061 3.544863 4.519816 0.000000 15 H 3.184841 4.297609 5.319009 1.081311 0.000000 16 H 2.576159 3.255746 3.943570 1.080877 1.799294 17 C 3.292190 2.807204 3.215948 2.942654 4.023644 18 H 3.127071 2.807580 3.000760 2.714613 3.739698 19 H 4.046299 3.220685 3.290490 4.023070 5.103867 16 17 18 19 16 H 0.000000 17 C 2.707026 0.000000 18 H 2.103358 1.080703 0.000000 19 H 3.730496 1.080628 1.795480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822607 0.6309338 0.5593037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3978976904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790091638E-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 0.000099619 -0.000091657 -0.000257967 2 6 -0.000001607 0.000045540 0.000004934 3 6 -0.000333939 0.000135852 0.000344659 4 6 -0.000536277 0.000098697 0.000401185 5 6 -0.000516133 -0.000067830 0.000266892 6 6 -0.000166399 -0.000134667 -0.000074713 7 1 0.000038179 -0.000006576 -0.000044602 8 1 0.000015488 0.000009588 -0.000005695 9 1 -0.000063120 -0.000014084 0.000037240 10 1 -0.000007720 -0.000020779 -0.000017389 11 8 0.001305445 0.000188177 -0.000795599 12 16 0.001659092 0.000120833 -0.001232526 13 8 0.000010248 -0.000802246 -0.000209657 14 6 -0.000798740 0.000187859 0.000657938 15 1 -0.000087285 0.000006341 0.000076618 16 1 -0.000066471 0.000024153 0.000059106 17 6 -0.000469868 0.000262681 0.000666382 18 1 -0.000047903 0.000032388 0.000056197 19 1 -0.000032609 0.000025731 0.000066997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659092 RMS 0.000427542 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84628 # 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 -2.751259 -1.161791 -0.489454 2 6 0 -1.624213 -1.553545 0.136556 3 6 0 -0.695241 -0.589620 0.750007 4 6 0 -1.036943 0.851006 0.627706 5 6 0 -2.281129 1.192694 -0.080356 6 6 0 -3.089082 0.251109 -0.605050 7 1 0 -3.444335 -1.878357 -0.928901 8 1 0 -1.361167 -2.607051 0.228986 9 1 0 -2.515231 2.254858 -0.162532 10 1 0 -4.009021 0.505609 -1.127888 11 8 0 1.648264 1.198863 -0.746775 12 16 0 2.097527 -0.141621 -0.721346 13 8 0 3.233765 -0.783482 -0.179916 14 6 0 -0.248682 1.829112 1.108002 15 1 0 -0.472091 2.880739 0.992755 16 1 0 0.683286 1.656025 1.627364 17 6 0 0.415297 -1.025297 1.373730 18 1 0 1.098374 -0.384712 1.913011 19 1 0 0.678420 -2.070006 1.457477 --------------------------------------------------------------------- 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 2.523486 1.485638 0.000000 5 C 2.435567 2.832034 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876366 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 H 3.440361 3.922665 3.498021 2.186462 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999470 4.366363 3.306212 3.036533 3.985508 12 S 4.960367 4.071962 3.188280 3.553892 4.622109 13 O 6.004951 4.928803 4.042205 4.643570 5.859115 14 C 4.214292 3.778646 2.485526 1.344890 2.438865 15 H 4.871714 4.660830 3.485988 2.138254 2.696976 16 H 4.921088 4.224737 2.777231 2.146289 3.452353 17 C 3.676569 2.443204 1.346157 2.487180 3.782137 18 H 4.603843 3.454627 2.147469 2.781831 4.228802 19 H 4.046985 2.704382 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492245 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088309 2.457999 4.305913 2.494633 0.000000 11 O 4.833298 5.952899 4.949117 4.334877 5.712331 12 S 5.202756 5.811330 4.352475 5.228089 6.154195 13 O 6.421021 6.808579 4.960444 6.502520 7.417436 14 C 3.673216 5.301556 4.657234 2.633014 4.570669 15 H 4.039378 5.930935 5.611562 2.429164 4.759017 16 H 4.603067 6.005298 4.930422 3.713872 5.561710 17 C 4.222020 4.574558 2.639736 4.659132 5.308140 18 H 4.927443 5.562702 3.718074 4.932885 6.010427 19 H 4.882178 4.767456 2.440803 5.615006 5.940539 11 12 13 14 15 11 O 0.000000 12 S 1.413994 0.000000 13 O 2.600929 1.412858 0.000000 14 C 2.726869 3.568613 4.540023 0.000000 15 H 3.217230 4.321542 5.341819 1.081255 0.000000 16 H 2.603212 3.278421 3.965147 1.080861 1.799319 17 C 3.311138 2.828449 3.227391 2.942640 4.023644 18 H 3.143970 2.827938 3.016496 2.713599 3.738502 19 H 4.060151 3.237253 3.296360 4.023031 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706591 0.000000 18 H 2.102022 1.080633 0.000000 19 H 3.729905 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): 1.7720367 0.6274986 0.5572190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0355526738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833084161E-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 0.000091445 -0.000085832 -0.000229961 2 6 0.000005116 0.000044887 0.000001448 3 6 -0.000306945 0.000129633 0.000312237 4 6 -0.000501040 0.000093313 0.000368893 5 6 -0.000483648 -0.000066434 0.000244148 6 6 -0.000160481 -0.000128858 -0.000059950 7 1 0.000035550 -0.000005893 -0.000039616 8 1 0.000015455 0.000009664 -0.000005843 9 1 -0.000059030 -0.000013909 0.000033870 10 1 -0.000008027 -0.000019880 -0.000014688 11 8 0.001238827 0.000180251 -0.000717500 12 16 0.001532375 0.000100367 -0.001131162 13 8 -0.000009594 -0.000747921 -0.000197325 14 6 -0.000747532 0.000175728 0.000602692 15 1 -0.000081132 0.000006022 0.000068736 16 1 -0.000063361 0.000022953 0.000056175 17 6 -0.000424818 0.000250990 0.000596564 18 1 -0.000044837 0.000030303 0.000052422 19 1 -0.000028322 0.000024616 0.000058861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532375 RMS 0.000395760 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006097577 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11555 # 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 -2.749801 -1.163276 -0.493137 2 6 0 -1.624115 -1.552919 0.136508 3 6 0 -0.700009 -0.587477 0.755118 4 6 0 -1.045020 0.852637 0.633708 5 6 0 -2.288909 1.191806 -0.076349 6 6 0 -3.091935 0.248883 -0.606080 7 1 0 -3.438769 -1.880889 -0.937253 8 1 0 -1.358159 -2.605812 0.227691 9 1 0 -2.526655 2.253341 -0.155992 10 1 0 -4.011221 0.501617 -1.130950 11 8 0 1.663530 1.201067 -0.755434 12 16 0 2.106583 -0.140834 -0.728342 13 8 0 3.234115 -0.793011 -0.182067 14 6 0 -0.260944 1.831963 1.117885 15 1 0 -0.487860 2.883137 1.005898 16 1 0 0.671219 1.660236 1.637323 17 6 0 0.408415 -1.021175 1.383453 18 1 0 1.090183 -0.378593 1.921895 19 1 0 0.673315 -2.065301 1.468390 --------------------------------------------------------------------- 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 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958549 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 5.013622 4.380481 3.326707 3.063880 4.010364 12 S 4.968418 4.081673 3.205793 3.574180 4.639113 13 O 6.003425 4.927611 4.049432 4.656677 5.869793 14 C 4.214411 3.778725 2.485572 1.344724 2.438983 15 H 4.872057 4.661063 3.486124 2.138197 2.697339 16 H 4.920819 4.224378 2.776826 2.145912 3.452312 17 C 3.676426 2.443113 1.345921 2.487119 3.782045 18 H 4.603649 3.454571 2.147042 2.781087 4.228167 19 H 4.047092 2.704556 2.139799 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 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852155 5.963637 4.958778 4.361681 5.730013 12 S 5.214539 5.815700 4.358275 5.246575 6.164606 13 O 6.425282 6.803027 4.954103 6.516702 7.421007 14 C 3.673242 5.301644 4.657272 2.633205 4.570739 15 H 4.039675 5.931243 5.611737 2.429674 4.759394 16 H 4.602837 6.004999 4.929970 3.714048 5.561563 17 C 4.221817 4.574452 2.639630 4.659075 5.307947 18 H 4.926915 5.562646 3.718227 4.932160 6.009905 19 H 4.882211 4.767636 2.440977 5.615077 5.940582 11 12 13 14 15 11 O 0.000000 12 S 1.413410 0.000000 13 O 2.602275 1.412473 0.000000 14 C 2.758796 3.592446 4.560242 0.000000 15 H 3.249635 4.345472 5.364553 1.081202 0.000000 16 H 2.630742 3.301589 3.987108 1.080849 1.799347 17 C 3.329942 2.849290 3.238440 2.942613 4.023619 18 H 3.161035 2.848395 3.032300 2.712662 3.737399 19 H 4.073707 3.253224 3.301580 4.022980 5.103849 16 17 18 19 16 H 0.000000 17 C 2.706193 0.000000 18 H 2.100793 1.080574 0.000000 19 H 3.729366 1.080549 1.795671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620453 0.6240904 0.5551206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6768753063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726577678E-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 0.000083541 -0.000080374 -0.000204447 2 6 0.000010508 0.000043903 -0.000001007 3 6 -0.000282202 0.000123193 0.000283310 4 6 -0.000467697 0.000088096 0.000339420 5 6 -0.000452058 -0.000064740 0.000222413 6 6 -0.000154056 -0.000123178 -0.000047762 7 1 0.000032987 -0.000005301 -0.000035105 8 1 0.000015268 0.000009697 -0.000005876 9 1 -0.000055042 -0.000013612 0.000030622 10 1 -0.000008159 -0.000018992 -0.000012420 11 8 0.001175304 0.000172076 -0.000648593 12 16 0.001418208 0.000084397 -0.001041524 13 8 -0.000027903 -0.000696880 -0.000185787 14 6 -0.000700449 0.000163765 0.000554252 15 1 -0.000075574 0.000005595 0.000062028 16 1 -0.000060423 0.000021699 0.000053298 17 6 -0.000385467 0.000238879 0.000536304 18 1 -0.000042062 0.000028271 0.000048896 19 1 -0.000024723 0.000023508 0.000051978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418208 RMS 0.000367060 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006379038 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38482 # 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 -2.748368 -1.164780 -0.496663 2 6 0 -1.623925 -1.552262 0.136422 3 6 0 -0.704738 -0.585279 0.760123 4 6 0 -1.053155 0.854268 0.639649 5 6 0 -2.296731 1.190874 -0.072416 6 6 0 -3.094880 0.246593 -0.606987 7 1 0 -3.433249 -1.883460 -0.945297 8 1 0 -1.354972 -2.604514 0.226304 9 1 0 -2.538124 2.251752 -0.149630 10 1 0 -4.013572 0.497521 -1.133790 11 8 0 1.679112 1.203366 -0.763879 12 16 0 2.115597 -0.140089 -0.735310 13 8 0 3.234268 -0.802618 -0.184221 14 6 0 -0.273305 1.834846 1.127699 15 1 0 -0.503680 2.885534 1.018730 16 1 0 0.658857 1.664550 1.647590 17 6 0 0.401686 -1.016960 1.392900 18 1 0 1.081925 -0.372440 1.930860 19 1 0 0.668501 -2.060486 1.478805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526318 1.472012 0.000000 6 C 1.457468 2.439722 2.876418 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 3.921876 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028131 4.394779 3.347324 3.091446 4.035542 12 S 4.976455 4.091232 3.223167 3.594475 4.656128 13 O 6.001726 4.926136 4.056450 4.669693 5.880345 14 C 4.214527 3.778797 2.485609 1.344578 2.439103 15 H 4.872379 4.661271 3.486237 2.138146 2.697685 16 H 4.920580 4.224051 2.776459 2.145574 3.452287 17 C 3.676294 2.443028 1.345708 2.487056 3.781949 18 H 4.603456 3.454506 2.146646 2.780396 4.227573 19 H 4.047191 2.704718 2.139748 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 H 2.130684 4.305150 5.012434 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871450 5.974750 4.968509 4.388792 5.748191 12 S 5.226381 5.820063 4.363822 5.265078 6.175115 13 O 6.429439 6.797296 4.947371 6.530765 7.424502 14 C 3.673277 5.301731 4.657299 2.633397 4.570816 15 H 4.039961 5.931533 5.611887 2.430166 4.759757 16 H 4.602636 6.004729 4.929551 3.714228 5.561440 17 C 4.221622 4.574354 2.639531 4.659009 5.307760 18 H 4.926415 5.562576 3.718351 4.931488 6.009409 19 H 4.882230 4.767804 2.441141 5.615126 5.940611 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603553 1.412115 0.000000 14 C 2.790836 3.616355 4.580439 0.000000 15 H 3.282067 4.369401 5.387190 1.081153 0.000000 16 H 2.658720 3.325211 4.009388 1.080840 1.799377 17 C 3.348636 2.869786 3.249118 2.942575 4.023575 18 H 3.178272 2.868959 3.048147 2.711794 3.736378 19 H 4.087015 3.268687 3.306213 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705828 0.000000 18 H 2.099657 1.080524 0.000000 19 H 3.728871 1.080516 1.795765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522699 0.6207112 0.5530120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3219550051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112484515258E-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 0.000076203 -0.000075279 -0.000181553 2 6 0.000014505 0.000042621 -0.000002308 3 6 -0.000259766 0.000116550 0.000257901 4 6 -0.000436296 0.000082974 0.000312697 5 6 -0.000421643 -0.000062874 0.000202012 6 6 -0.000147005 -0.000117556 -0.000038046 7 1 0.000030559 -0.000004775 -0.000031079 8 1 0.000014921 0.000009677 -0.000005759 9 1 -0.000051200 -0.000013228 0.000027566 10 1 -0.000008107 -0.000018106 -0.000010567 11 8 0.001114497 0.000163815 -0.000587270 12 16 0.001315268 0.000072334 -0.000962386 13 8 -0.000044834 -0.000648809 -0.000175167 14 6 -0.000656633 0.000151978 0.000511131 15 1 -0.000070469 0.000005103 0.000056214 16 1 -0.000057597 0.000020402 0.000050427 17 6 -0.000351135 0.000226479 0.000484392 18 1 -0.000039552 0.000026289 0.000045627 19 1 -0.000021717 0.000022406 0.000046168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315268 RMS 0.000341057 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006704896 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65408 # 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 -2.746962 -1.166300 -0.500033 2 6 0 -1.623658 -1.551579 0.136314 3 6 0 -0.709429 -0.583041 0.765033 4 6 0 -1.061332 0.855894 0.645528 5 6 0 -2.304568 1.189900 -0.068571 6 6 0 -3.097895 0.244245 -0.607793 7 1 0 -3.427784 -1.886065 -0.953034 8 1 0 -1.351634 -2.603165 0.224856 9 1 0 -2.549598 2.250098 -0.143470 10 1 0 -4.016041 0.493334 -1.136445 11 8 0 1.694983 1.205756 -0.772113 12 16 0 2.124574 -0.139372 -0.742265 13 8 0 3.234210 -0.812289 -0.186375 14 6 0 -0.285749 1.837744 1.137449 15 1 0 -0.519537 2.887918 1.031281 16 1 0 0.646232 1.668940 1.658135 17 6 0 0.395089 -1.012673 1.402111 18 1 0 1.073601 -0.366271 1.939908 19 1 0 0.663939 -2.055582 1.488791 --------------------------------------------------------------------- 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 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876426 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959019 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921928 9 H 3.440620 3.922804 3.498324 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 O 5.042971 4.409253 3.368057 3.119195 4.060989 12 S 4.984488 4.100668 3.240426 3.614764 4.673128 13 O 5.999844 4.924385 4.063253 4.682582 5.890730 14 C 4.214641 3.778860 2.485638 1.344450 2.439224 15 H 4.872682 4.661457 3.486331 2.138100 2.698013 16 H 4.920370 4.223752 2.776124 2.145272 3.452276 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.603267 3.454434 2.146280 2.779757 4.227018 19 H 4.047282 2.704868 2.139706 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494529 0.000000 11 O 4.891134 5.986220 4.978323 4.416142 5.766809 12 S 5.238266 5.824435 4.369167 5.283560 6.185697 13 O 6.433461 6.791386 4.940275 6.544653 7.427882 14 C 3.673320 5.301816 4.657318 2.633590 4.570899 15 H 4.040236 5.931806 5.612014 2.430638 4.760107 16 H 4.602464 6.004487 4.929162 3.714411 5.561342 17 C 4.221433 4.574263 2.639439 4.658935 5.307580 18 H 4.925941 5.562495 3.718450 4.930864 6.008938 19 H 4.882239 4.767959 2.441293 5.615155 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604768 1.411780 0.000000 14 C 2.822965 3.640325 4.600576 0.000000 15 H 3.314513 4.393322 5.409699 1.081108 0.000000 16 H 2.687103 3.349240 4.031916 1.080832 1.799408 17 C 3.367254 2.890004 3.259455 2.942528 4.023515 18 H 3.195691 2.889650 3.064024 2.710988 3.735430 19 H 4.100129 3.283736 3.310325 4.022852 5.103736 16 17 18 19 16 H 0.000000 17 C 2.705489 0.000000 18 H 2.098601 1.080481 0.000000 19 H 3.728412 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): 1.7426919 0.6173624 0.5508968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9708524421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114118948983E-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 0.000069575 -0.000070532 -0.000161234 2 6 0.000017159 0.000041069 -0.000002470 3 6 -0.000239600 0.000109734 0.000235850 4 6 -0.000406793 0.000077868 0.000288535 5 6 -0.000392554 -0.000060930 0.000183085 6 6 -0.000139332 -0.000111946 -0.000030582 7 1 0.000028309 -0.000004294 -0.000027519 8 1 0.000014425 0.000009594 -0.000005489 9 1 -0.000047528 -0.000012790 0.000024739 10 1 -0.000007877 -0.000017220 -0.000009086 11 8 0.001056094 0.000155653 -0.000532125 12 16 0.001222340 0.000063559 -0.000892537 13 8 -0.000060535 -0.000603397 -0.000165571 14 6 -0.000615391 0.000140430 0.000472115 15 1 -0.000065716 0.000004581 0.000051082 16 1 -0.000054834 0.000019084 0.000047528 17 6 -0.000321242 0.000213872 0.000439782 18 1 -0.000037277 0.000024364 0.000042618 19 1 -0.000019223 0.000021303 0.000041277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222340 RMS 0.000317404 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007085479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92335 # 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 -2.745583 -1.167835 -0.503253 2 6 0 -1.623330 -1.550877 0.136206 3 6 0 -0.714088 -0.580774 0.769871 4 6 0 -1.069537 0.857506 0.651348 5 6 0 -2.312400 1.188887 -0.064821 6 6 0 -3.100960 0.241845 -0.608518 7 1 0 -3.422377 -1.888696 -0.960477 8 1 0 -1.348182 -2.601772 0.223387 9 1 0 -2.561041 2.248384 -0.137527 10 1 0 -4.018595 0.489068 -1.138959 11 8 0 1.711117 1.208233 -0.780134 12 16 0 2.133519 -0.138665 -0.749227 13 8 0 3.233929 -0.822008 -0.188530 14 6 0 -0.298254 1.840643 1.147134 15 1 0 -0.535408 2.890278 1.043569 16 1 0 0.633385 1.673378 1.668914 17 6 0 0.388599 -1.008335 1.411132 18 1 0 1.065211 -0.360103 1.949048 19 1 0 0.659585 -2.050614 1.498420 --------------------------------------------------------------------- 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 2.524354 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 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496769 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394807 3.963327 3.469566 2.134155 11 O 5.058117 4.423902 3.388905 3.147092 4.086653 12 S 4.992528 4.110018 3.257603 3.635042 4.690096 13 O 5.997768 4.922365 4.069836 4.695315 5.900913 14 C 4.214752 3.778916 2.485660 1.344336 2.439345 15 H 4.872967 4.661623 3.486407 2.138058 2.698325 16 H 4.920185 4.223479 2.775817 2.145001 3.452277 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.603082 3.454358 2.145940 2.779163 4.226499 19 H 4.047365 2.705007 2.139670 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911155 5.998021 4.988237 4.443669 5.785806 12 S 5.250177 5.828826 4.374370 5.301987 6.196325 13 O 6.437313 6.785289 4.932846 6.558322 7.431106 14 C 3.673368 5.301900 4.657328 2.633782 4.570986 15 H 4.040501 5.932064 5.612121 2.431091 4.760444 16 H 4.602317 6.004271 4.928799 3.714595 5.561264 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.925492 5.562408 3.718528 4.930284 6.008491 19 H 4.882239 4.768103 2.441436 5.615170 5.940633 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605923 1.411468 0.000000 14 C 2.855149 3.664337 4.620609 0.000000 15 H 3.346945 4.417214 5.432038 1.081065 0.000000 16 H 2.715824 3.373619 4.054612 1.080825 1.799439 17 C 3.385835 2.910021 3.269486 2.942472 4.023441 18 H 3.213301 2.910498 3.079924 2.710237 3.734548 19 H 4.113103 3.298476 3.313989 4.022777 5.103656 16 17 18 19 16 H 0.000000 17 C 2.705172 0.000000 18 H 2.097616 1.080446 0.000000 19 H 3.727984 1.080461 1.795947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332910 0.6140452 0.5487783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6235952163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640276384E-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 0.000063697 -0.000066101 -0.000143338 2 6 0.000018598 0.000039273 -0.000001609 3 6 -0.000221568 0.000102763 0.000216871 4 6 -0.000379092 0.000072744 0.000266643 5 6 -0.000364858 -0.000058974 0.000165650 6 6 -0.000131120 -0.000106351 -0.000025052 7 1 0.000026254 -0.000003843 -0.000024387 8 1 0.000013798 0.000009442 -0.000005076 9 1 -0.000044043 -0.000012323 0.000022153 10 1 -0.000007495 -0.000016331 -0.000007925 11 8 0.000999881 0.000147694 -0.000481970 12 16 0.001138289 0.000057594 -0.000830851 13 8 -0.000075100 -0.000560400 -0.000157055 14 6 -0.000576198 0.000129186 0.000436244 15 1 -0.000061235 0.000004055 0.000046473 16 1 -0.000052096 0.000017762 0.000044588 17 6 -0.000295316 0.000201126 0.000401578 18 1 -0.000035220 0.000022495 0.000039883 19 1 -0.000017177 0.000020189 0.000037180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138289 RMS 0.000295796 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007539479 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19262 # 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 -2.744228 -1.169384 -0.506331 2 6 0 -1.622959 -1.550163 0.136120 3 6 0 -0.718724 -0.578493 0.774659 4 6 0 -1.077758 0.859095 0.657113 5 6 0 -2.320207 1.187834 -0.061174 6 6 0 -3.104052 0.239399 -0.609187 7 1 0 -3.417027 -1.891348 -0.967646 8 1 0 -1.344649 -2.600347 0.221939 9 1 0 -2.572426 2.246613 -0.131806 10 1 0 -4.021197 0.484736 -1.141374 11 8 0 1.727489 1.210799 -0.787934 12 16 0 2.142439 -0.137950 -0.756218 13 8 0 3.233412 -0.831762 -0.190690 14 6 0 -0.310795 1.843527 1.156744 15 1 0 -0.551263 2.892601 1.055592 16 1 0 0.620362 1.677836 1.679875 17 6 0 0.382186 -1.003970 1.420012 18 1 0 1.056746 -0.353956 1.958297 19 1 0 0.655390 -2.045605 1.507772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187504 3.496905 3.922012 9 H 3.440758 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963328 3.469659 2.134138 11 O 5.073542 4.438725 3.409871 3.175101 4.112486 12 S 5.000582 4.119324 3.274739 3.655308 4.707016 13 O 5.995482 4.920086 4.076202 4.707861 5.910857 14 C 4.214861 3.778965 2.485674 1.344235 2.439466 15 H 4.873235 4.661771 3.486468 2.138020 2.698622 16 H 4.920023 4.223227 2.775534 2.144758 3.452288 17 C 3.675953 2.442808 1.345182 2.486858 3.781646 18 H 4.602903 3.454280 2.145625 2.778610 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 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931465 6.010129 4.998270 4.471317 5.805124 12 S 5.262098 5.833247 4.379494 5.320337 6.206971 13 O 6.440961 6.778991 4.925119 6.571728 7.434132 14 C 3.673421 5.301981 4.657331 2.633973 4.571077 15 H 4.040755 5.932307 5.612211 2.431525 4.760768 16 H 4.602191 6.004078 4.928458 3.714779 5.561205 17 C 4.221075 4.574098 2.639273 4.658772 5.307234 18 H 4.925066 5.562316 3.718589 4.929744 6.008066 19 H 4.882230 4.768235 2.441570 5.615171 5.940628 11 12 13 14 15 11 O 0.000000 12 S 1.411494 0.000000 13 O 2.607022 1.411176 0.000000 14 C 2.887337 3.688365 4.640491 0.000000 15 H 3.379313 4.441051 5.454161 1.081024 0.000000 16 H 2.744801 3.398286 4.077393 1.080820 1.799468 17 C 3.404419 2.929925 3.279254 2.942409 4.023356 18 H 3.231120 2.931549 3.095856 2.709536 3.733725 19 H 4.125994 3.313021 3.317286 4.022696 5.103564 16 17 18 19 16 H 0.000000 17 C 2.704873 0.000000 18 H 2.096695 1.080416 0.000000 19 H 3.727582 1.080438 1.796034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240462 0.6107601 0.5466595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2801771660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057508259E-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 0.000058534 -0.000061981 -0.000127627 2 6 0.000018989 0.000037258 0.000000089 3 6 -0.000205497 0.000095651 0.000200656 4 6 -0.000353076 0.000067573 0.000246687 5 6 -0.000338595 -0.000057064 0.000149677 6 6 -0.000122504 -0.000100764 -0.000021126 7 1 0.000024397 -0.000003410 -0.000021643 8 1 0.000013067 0.000009223 -0.000004551 9 1 -0.000040748 -0.000011843 0.000019806 10 1 -0.000006987 -0.000015443 -0.000007029 11 8 0.000945696 0.000140081 -0.000435851 12 16 0.001062211 0.000053937 -0.000776257 13 8 -0.000088661 -0.000519601 -0.000149679 14 6 -0.000538660 0.000118331 0.000402777 15 1 -0.000056971 0.000003550 0.000042264 16 1 -0.000049355 0.000016453 0.000041608 17 6 -0.000272947 0.000188304 0.000369016 18 1 -0.000033366 0.000020679 0.000037410 19 1 -0.000015528 0.000019065 0.000033773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062211 RMS 0.000275982 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008072139 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46189 # 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 -2.742893 -1.170947 -0.509278 2 6 0 -1.622561 -1.549446 0.136077 3 6 0 -0.723350 -0.576213 0.779426 4 6 0 -1.085984 0.860653 0.662826 5 6 0 -2.327972 1.186742 -0.057631 6 6 0 -3.107150 0.236914 -0.609821 7 1 0 -3.411727 -1.894015 -0.974567 8 1 0 -1.341073 -2.598900 0.220550 9 1 0 -2.583728 2.244788 -0.126310 10 1 0 -4.023813 0.480350 -1.143733 11 8 0 1.744073 1.213455 -0.795499 12 16 0 2.151346 -0.137210 -0.763262 13 8 0 3.232646 -0.841538 -0.192863 14 6 0 -0.323342 1.846382 1.166259 15 1 0 -0.567065 2.894878 1.067337 16 1 0 0.607211 1.682292 1.690956 17 6 0 0.375818 -0.999599 1.428807 18 1 0 1.048189 -0.347851 1.967682 19 1 0 0.651302 -2.040582 1.516928 --------------------------------------------------------------------- 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 2.871685 2.524670 1.486500 0.000000 5 C 2.436153 2.832287 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 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963322 3.469745 2.134124 11 O 5.089220 4.453726 3.430959 3.203186 4.138444 12 S 5.008662 4.128631 3.291881 3.675562 4.723881 13 O 5.992971 4.917557 4.082358 4.720193 5.920530 14 C 4.214965 3.779007 2.485681 1.344146 2.439585 15 H 4.873487 4.661902 3.486515 2.137984 2.698903 16 H 4.919878 4.222992 2.775270 2.144540 3.452307 17 C 3.675853 2.442744 1.345036 2.486791 3.781543 18 H 4.602730 3.454201 2.145332 2.778097 4.225557 19 H 4.047510 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 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.952017 6.022517 5.008446 4.499036 5.824708 12 S 5.274020 5.837705 4.384609 5.338590 6.217614 13 O 6.444371 6.772479 4.917127 6.584834 7.436917 14 C 3.673478 5.302059 4.657325 2.634162 4.571170 15 H 4.040998 5.932535 5.612285 2.431942 4.761080 16 H 4.602083 6.003903 4.928135 3.714963 5.561161 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.924663 5.562221 3.718637 4.929239 6.007664 19 H 4.882213 4.768358 2.441695 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411100 0.000000 13 O 2.608067 1.410902 0.000000 14 C 2.919469 3.712380 4.660169 0.000000 15 H 3.411554 4.464796 5.476013 1.080986 0.000000 16 H 2.773936 3.423174 4.100171 1.080815 1.799497 17 C 3.423049 2.949809 3.288808 2.942340 4.023262 18 H 3.249169 2.952859 3.111838 2.708881 3.732956 19 H 4.138868 3.327495 3.320306 4.022610 5.103462 16 17 18 19 16 H 0.000000 17 C 2.704590 0.000000 18 H 2.095835 1.080390 0.000000 19 H 3.727201 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): 1.7149364 0.6075074 0.5445430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9405641639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378545760E-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 0.000054012 -0.000058160 -0.000113847 2 6 0.000018517 0.000035058 0.000002401 3 6 -0.000191190 0.000088410 0.000186854 4 6 -0.000328619 0.000062363 0.000228363 5 6 -0.000313750 -0.000055226 0.000135063 6 6 -0.000113665 -0.000095224 -0.000018443 7 1 0.000022726 -0.000002991 -0.000019238 8 1 0.000012260 0.000008937 -0.000003944 9 1 -0.000037643 -0.000011362 0.000017684 10 1 -0.000006390 -0.000014560 -0.000006342 11 8 0.000893495 0.000132910 -0.000393040 12 16 0.000993270 0.000052179 -0.000727803 13 8 -0.000101289 -0.000480849 -0.000143457 14 6 -0.000502517 0.000107940 0.000371186 15 1 -0.000052884 0.000003085 0.000038365 16 1 -0.000046598 0.000015173 0.000038606 17 6 -0.000253793 0.000175469 0.000341410 18 1 -0.000031717 0.000018920 0.000035215 19 1 -0.000014226 0.000017927 0.000030964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993270 RMS 0.000257757 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008695994 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73117 # 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 -2.741575 -1.172522 -0.512106 2 6 0 -1.622154 -1.548735 0.136099 3 6 0 -0.727979 -0.573948 0.784198 4 6 0 -1.094202 0.862170 0.668488 5 6 0 -2.335680 1.185610 -0.054195 6 6 0 -3.110234 0.234393 -0.610441 7 1 0 -3.406473 -1.896692 -0.981265 8 1 0 -1.337488 -2.597445 0.219258 9 1 0 -2.594926 2.242912 -0.121035 10 1 0 -4.026412 0.475922 -1.146072 11 8 0 1.760848 1.216205 -0.802809 12 16 0 2.160248 -0.136422 -0.770382 13 8 0 3.231617 -0.851326 -0.195059 14 6 0 -0.335861 1.849196 1.175653 15 1 0 -0.582769 2.897100 1.078777 16 1 0 0.593988 1.686724 1.702088 17 6 0 0.369458 -0.995247 1.437574 18 1 0 1.039518 -0.341812 1.977240 19 1 0 0.647262 -2.035571 1.525976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468454 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 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 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105129 4.468908 3.452174 3.231311 4.164482 12 S 5.016780 4.137983 3.309079 3.695806 4.740682 13 O 5.990218 4.914788 4.088311 4.732282 5.929903 14 C 4.215065 3.779041 2.485683 1.344067 2.439702 15 H 4.873723 4.662017 3.486551 2.137952 2.699170 16 H 4.919749 4.222772 2.775024 2.144342 3.452332 17 C 3.675759 2.442684 1.344902 2.486724 3.781440 18 H 4.602564 3.454122 2.145061 2.777619 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 H 2.130542 4.305220 5.012584 0.000000 10 H 1.088402 2.457801 4.305813 2.494415 0.000000 11 O 4.972766 6.035161 5.018788 4.526777 5.844504 12 S 5.285931 5.842208 4.389781 5.356730 6.228232 13 O 6.447511 6.765733 4.908901 6.597605 7.439423 14 C 3.673536 5.302133 4.657312 2.634347 4.571264 15 H 4.041231 5.932749 5.612343 2.432342 4.761379 16 H 4.601990 6.003743 4.927828 3.715144 5.561129 17 C 4.220739 4.573952 2.639128 4.658595 5.306905 18 H 4.924281 5.562125 3.718674 4.928767 6.007281 19 H 4.882190 4.768470 2.441811 5.615144 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410734 0.000000 13 O 2.609062 1.410644 0.000000 14 C 2.951471 3.736347 4.679591 0.000000 15 H 3.443591 4.488406 5.497535 1.080949 0.000000 16 H 2.803116 3.448208 4.122857 1.080810 1.799523 17 C 3.441773 2.969777 3.298206 2.942267 4.023162 18 H 3.267477 2.974499 3.127904 2.708270 3.732238 19 H 4.151790 3.342028 3.323145 4.022520 5.103352 16 17 18 19 16 H 0.000000 17 C 2.704321 0.000000 18 H 2.095034 1.080369 0.000000 19 H 3.726840 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): 1.7059411 0.6042873 0.5424310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6046993082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610446644E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.000050038 -0.000054629 -0.000101763 2 6 0.000017363 0.000032693 0.000005145 3 6 -0.000178445 0.000081086 0.000175122 4 6 -0.000305622 0.000057111 0.000211413 5 6 -0.000290310 -0.000053479 0.000121722 6 6 -0.000104785 -0.000089774 -0.000016704 7 1 0.000021223 -0.000002585 -0.000017124 8 1 0.000011404 0.000008596 -0.000003284 9 1 -0.000034720 -0.000010887 0.000015772 10 1 -0.000005736 -0.000013687 -0.000005812 11 8 0.000843286 0.000126240 -0.000353022 12 16 0.000930814 0.000051993 -0.000684621 13 8 -0.000113076 -0.000444046 -0.000138393 14 6 -0.000467595 0.000098079 0.000341087 15 1 -0.000048958 0.000002670 0.000034725 16 1 -0.000043819 0.000013939 0.000035600 17 6 -0.000237570 0.000162690 0.000318176 18 1 -0.000030257 0.000017219 0.000033279 19 1 -0.000013234 0.000016771 0.000028680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930814 RMS 0.000240968 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009418894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00044 # 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 -2.740270 -1.174111 -0.514825 2 6 0 -1.621756 -1.548039 0.136203 3 6 0 -0.732627 -0.571715 0.789003 4 6 0 -1.102401 0.863637 0.674097 5 6 0 -2.343317 1.184437 -0.050865 6 6 0 -3.113287 0.231840 -0.611063 7 1 0 -3.401256 -1.899373 -0.987765 8 1 0 -1.333926 -2.595994 0.218097 9 1 0 -2.606000 2.240986 -0.115978 10 1 0 -4.028968 0.471464 -1.148420 11 8 0 1.777792 1.219054 -0.809839 12 16 0 2.169159 -0.135568 -0.777602 13 8 0 3.230312 -0.861116 -0.197289 14 6 0 -0.348316 1.851955 1.184892 15 1 0 -0.598326 2.899257 1.089874 16 1 0 0.580750 1.691111 1.713196 17 6 0 0.363064 -0.990940 1.446378 18 1 0 1.030705 -0.335864 1.987016 19 1 0 0.643206 -2.030601 1.535008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 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 3.392182 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440929 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134098 11 O 5.121246 4.484275 3.473522 3.259432 4.190559 12 S 5.024950 4.147427 3.326385 3.716039 4.757416 13 O 5.987207 4.911786 4.094070 4.744101 5.938946 14 C 4.215158 3.779068 2.485679 1.343997 2.439817 15 H 4.873942 4.662117 3.486576 2.137922 2.699424 16 H 4.919629 4.222562 2.774793 2.144163 3.452362 17 C 3.675670 2.442627 1.344779 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 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993672 6.048040 5.029317 4.554494 5.864469 12 S 5.297826 5.846769 4.395079 5.374746 6.238812 13 O 6.450350 6.758737 4.900471 6.610006 7.441611 14 C 3.673594 5.302202 4.657292 2.634529 4.571357 15 H 4.041451 5.932946 5.612386 2.432726 4.761664 16 H 4.601908 6.003594 4.927532 3.715322 5.561105 17 C 4.220577 4.573883 2.639062 4.658502 5.306746 18 H 4.923919 5.562029 3.718702 4.928322 6.006915 19 H 4.882161 4.768572 2.441920 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410393 0.000000 13 O 2.610008 1.410400 0.000000 14 C 2.983262 3.760227 4.698697 0.000000 15 H 3.475331 4.511829 5.518665 1.080914 0.000000 16 H 2.832217 3.473309 4.145358 1.080805 1.799547 17 C 3.460642 2.989937 3.307507 2.942191 4.023059 18 H 3.286078 2.996549 3.144097 2.707703 3.731570 19 H 4.164835 3.356761 3.325909 4.022429 5.103238 16 17 18 19 16 H 0.000000 17 C 2.704067 0.000000 18 H 2.094293 1.080351 0.000000 19 H 3.726498 1.080383 1.796274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970408 0.6010998 0.5403255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2725156426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759664463E-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=6.21D-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 0.000046518 -0.000051384 -0.000091135 2 6 0.000015695 0.000030203 0.000008132 3 6 -0.000167082 0.000073706 0.000165170 4 6 -0.000283995 0.000051838 0.000195596 5 6 -0.000268255 -0.000051833 0.000109546 6 6 -0.000096046 -0.000084469 -0.000015618 7 1 0.000019874 -0.000002191 -0.000015266 8 1 0.000010525 0.000008207 -0.000002608 9 1 -0.000031980 -0.000010423 0.000014053 10 1 -0.000005056 -0.000012834 -0.000005397 11 8 0.000795162 0.000120118 -0.000315468 12 16 0.000874284 0.000053058 -0.000645944 13 8 -0.000124110 -0.000409109 -0.000134474 14 6 -0.000433821 0.000088810 0.000312276 15 1 -0.000045174 0.000002317 0.000031291 16 1 -0.000041028 0.000012760 0.000032624 17 6 -0.000224005 0.000150048 0.000298770 18 1 -0.000028992 0.000015578 0.000031597 19 1 -0.000012515 0.000015601 0.000026854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874284 RMS 0.000225497 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010253927 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26971 # 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 -2.738976 -1.175715 -0.517444 2 6 0 -1.621382 -1.547369 0.136408 3 6 0 -0.737307 -0.569531 0.793869 4 6 0 -1.110565 0.865045 0.679650 5 6 0 -2.350869 1.183222 -0.047644 6 6 0 -3.116294 0.229260 -0.611701 7 1 0 -3.396073 -1.902056 -0.994091 8 1 0 -1.330418 -2.594560 0.217093 9 1 0 -2.616930 2.239010 -0.111136 10 1 0 -4.031458 0.466984 -1.150800 11 8 0 1.794884 1.222012 -0.816560 12 16 0 2.178091 -0.134625 -0.784944 13 8 0 3.228717 -0.870899 -0.199568 14 6 0 -0.360664 1.854649 1.193936 15 1 0 -0.613680 2.901343 1.100580 16 1 0 0.567559 1.695434 1.724202 17 6 0 0.356594 -0.986705 1.455282 18 1 0 1.021715 -0.330033 1.997061 19 1 0 0.639068 -2.025700 1.544119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473095 0.000000 4 C 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876330 2.468756 1.346877 7 H 1.089284 2.133860 3.470081 3.960025 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922121 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137553 4.499832 3.495010 3.287507 4.216634 12 S 5.033186 4.157009 3.343850 3.736259 4.774076 13 O 5.983921 4.908559 4.099645 4.755617 5.947627 14 C 4.215245 3.779087 2.485671 1.343934 2.439928 15 H 4.874145 4.662202 3.486592 2.137894 2.699664 16 H 4.919517 4.222360 2.774574 2.144000 3.452394 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 2.705565 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 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014697 6.061134 5.040056 4.582140 5.884560 12 S 5.309702 5.851397 4.400567 5.392623 6.249342 13 O 6.452858 6.751473 4.891863 6.622005 7.443448 14 C 3.673651 5.302263 4.657263 2.634708 4.571447 15 H 4.041659 5.933128 5.612416 2.433095 4.761935 16 H 4.601835 6.003452 4.927245 3.715497 5.561087 17 C 4.220420 4.573817 2.638999 4.658407 5.306589 18 H 4.923573 5.561933 3.718722 4.927902 6.006565 19 H 4.882126 4.768664 2.442022 5.615083 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410075 0.000000 13 O 2.610907 1.410170 0.000000 14 C 3.014748 3.783972 4.717427 0.000000 15 H 3.506673 4.535006 5.539333 1.080880 0.000000 16 H 2.861106 3.498391 4.167580 1.080800 1.799568 17 C 3.479709 3.010399 3.316780 2.942117 4.022955 18 H 3.305012 3.019096 3.160471 2.707179 3.730950 19 H 4.178080 3.371838 3.328708 4.022338 5.103123 16 17 18 19 16 H 0.000000 17 C 2.703830 0.000000 18 H 2.093616 1.080337 0.000000 19 H 3.726176 1.080368 1.796347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882175 0.5979450 0.5382283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9439475066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832246562E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000043373 -0.000048423 -0.000081768 2 6 0.000013661 0.000027619 0.000011213 3 6 -0.000156923 0.000066309 0.000156746 4 6 -0.000263686 0.000046578 0.000180774 5 6 -0.000247566 -0.000050287 0.000098458 6 6 -0.000087596 -0.000079365 -0.000014981 7 1 0.000018660 -0.000001814 -0.000013626 8 1 0.000009644 0.000007780 -0.000001936 9 1 -0.000029415 -0.000009969 0.000012506 10 1 -0.000004380 -0.000012007 -0.000005059 11 8 0.000749257 0.000114561 -0.000280203 12 16 0.000823200 0.000055116 -0.000611099 13 8 -0.000134461 -0.000375994 -0.000131666 14 6 -0.000401177 0.000080170 0.000284615 15 1 -0.000041536 0.000002032 0.000028045 16 1 -0.000038238 0.000011648 0.000029710 17 6 -0.000212864 0.000137633 0.000282701 18 1 -0.000027915 0.000013995 0.000030149 19 1 -0.000012038 0.000014419 0.000025421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823200 RMS 0.000211264 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011209883 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53897 # 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 -2.737691 -1.177334 -0.519970 2 6 0 -1.621047 -1.546735 0.136726 3 6 0 -0.742035 -0.567411 0.798819 4 6 0 -1.118680 0.866382 0.685139 5 6 0 -2.358320 1.181962 -0.044532 6 6 0 -3.119243 0.226656 -0.612364 7 1 0 -3.390919 -1.904736 -1.000265 8 1 0 -1.326991 -2.593157 0.216270 9 1 0 -2.627698 2.236987 -0.106505 10 1 0 -4.033865 0.462494 -1.153229 11 8 0 1.812102 1.225088 -0.822941 12 16 0 2.187053 -0.133571 -0.792428 13 8 0 3.226817 -0.880666 -0.201914 14 6 0 -0.372860 1.857266 1.202739 15 1 0 -0.628768 2.903352 1.110837 16 1 0 0.554479 1.699678 1.735024 17 6 0 0.350002 -0.982568 1.464353 18 1 0 1.012507 -0.324350 2.007434 19 1 0 0.634778 -2.020903 1.553403 --------------------------------------------------------------------- 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 2.872327 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960145 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922889 3.498570 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.154032 4.515582 3.516642 3.315488 4.242665 12 S 5.041506 4.166772 3.361523 3.756458 4.790657 13 O 5.980346 4.905111 4.105043 4.766800 5.955918 14 C 4.215323 3.779097 2.485659 1.343877 2.440035 15 H 4.874330 4.662273 3.486601 2.137868 2.699891 16 H 4.919409 4.222164 2.774368 2.143852 3.452427 17 C 3.675503 2.442522 1.344558 2.486527 3.781129 18 H 4.602102 3.453894 2.144352 2.776376 4.223981 19 H 4.047720 2.705652 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 H 2.130479 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035809 6.074427 5.051026 4.609669 5.904741 12 S 5.321557 5.856107 4.406307 5.410348 6.259816 13 O 6.455006 6.743924 4.883101 6.633567 7.444903 14 C 3.673705 5.302316 4.657225 2.634882 4.571534 15 H 4.041855 5.933291 5.612431 2.433451 4.762191 16 H 4.601767 6.003313 4.926964 3.715667 5.561072 17 C 4.220265 4.573753 2.638941 4.658308 5.306432 18 H 4.923241 5.561837 3.718737 4.927503 6.006228 19 H 4.882083 4.768747 2.442117 5.615040 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611760 1.409952 0.000000 14 C 3.045832 3.807529 4.735715 0.000000 15 H 3.537502 4.557869 5.559464 1.080848 0.000000 16 H 2.889644 3.523367 4.189426 1.080796 1.799587 17 C 3.499028 3.031272 3.326093 2.942045 4.022853 18 H 3.324325 3.042233 3.177086 2.706700 3.730380 19 H 4.191606 3.387403 3.331658 4.022249 5.103009 16 17 18 19 16 H 0.000000 17 C 2.703612 0.000000 18 H 2.093009 1.080325 0.000000 19 H 3.725876 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): 1.6794555 0.5948234 0.5361412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6189448674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000484 0.000110 0.000391 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833982866E-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 0.000040540 -0.000045750 -0.000073481 2 6 0.000011369 0.000024967 0.000014264 3 6 -0.000147798 0.000058954 0.000149641 4 6 -0.000244637 0.000041367 0.000166813 5 6 -0.000228232 -0.000048838 0.000088373 6 6 -0.000079557 -0.000074505 -0.000014616 7 1 0.000017567 -0.000001455 -0.000012176 8 1 0.000008781 0.000007326 -0.000001293 9 1 -0.000027026 -0.000009527 0.000011125 10 1 -0.000003731 -0.000011215 -0.000004767 11 8 0.000705731 0.000109550 -0.000247169 12 16 0.000777131 0.000057932 -0.000579494 13 8 -0.000144197 -0.000344661 -0.000129916 14 6 -0.000369718 0.000072186 0.000258096 15 1 -0.000038041 0.000001817 0.000024968 16 1 -0.000035472 0.000010609 0.000026889 17 6 -0.000203922 0.000125534 0.000269509 18 1 -0.000027019 0.000012476 0.000028907 19 1 -0.000011769 0.000013235 0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777131 RMS 0.000198205 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012300467 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80824 # 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 -2.736417 -1.178971 -0.522411 2 6 0 -1.620766 -1.546149 0.137170 3 6 0 -0.746824 -0.565374 0.803876 4 6 0 -1.126726 0.867640 0.690553 5 6 0 -2.365658 1.180656 -0.041532 6 6 0 -3.122122 0.224029 -0.613060 7 1 0 -3.385792 -1.907410 -1.006304 8 1 0 -1.323670 -2.591800 0.215646 9 1 0 -2.638283 2.234917 -0.102083 10 1 0 -4.036174 0.458001 -1.155713 11 8 0 1.829427 1.228290 -0.828953 12 16 0 2.196057 -0.132385 -0.800069 13 8 0 3.224599 -0.890406 -0.204342 14 6 0 -0.384856 1.859796 1.211252 15 1 0 -0.643525 2.905278 1.120583 16 1 0 0.541575 1.703825 1.745579 17 6 0 0.343242 -0.978560 1.473655 18 1 0 1.003040 -0.318845 2.018193 19 1 0 0.630264 -2.016240 1.562955 --------------------------------------------------------------------- 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 2.872456 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 3.960253 3.392286 8 H 2.129945 1.089868 2.187503 3.497435 3.922156 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 O 5.170668 4.531527 3.538422 3.343323 4.268610 12 S 5.049925 4.176756 3.379448 3.776625 4.807151 13 O 5.976466 4.901448 4.110273 4.777614 5.963788 14 C 4.215392 3.779098 2.485644 1.343827 2.440138 15 H 4.874497 4.662328 3.486603 2.137844 2.700107 16 H 4.919301 4.221970 2.774174 2.143715 3.452460 17 C 3.675424 2.442473 1.344458 2.486465 3.781024 18 H 4.601959 3.453821 2.144147 2.776018 4.223635 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 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 O 5.056974 6.087904 5.062243 4.637032 5.924980 12 S 5.333389 5.860912 4.412356 5.427904 6.270227 13 O 6.456770 6.736075 4.874206 6.644658 7.445947 14 C 3.673754 5.302359 4.657179 2.635052 4.571616 15 H 4.042037 5.933434 5.612431 2.433795 4.762432 16 H 4.601701 6.003173 4.926686 3.715833 5.561058 17 C 4.220112 4.573691 2.638888 4.658205 5.306276 18 H 4.922922 5.561741 3.718748 4.927119 6.005901 19 H 4.882033 4.768819 2.442206 5.614988 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.612569 1.409746 0.000000 14 C 3.076407 3.830837 4.753491 0.000000 15 H 3.567698 4.580341 5.578980 1.080816 0.000000 16 H 2.917689 3.548141 4.210801 1.080791 1.799603 17 C 3.518656 3.052664 3.335516 2.941980 4.022756 18 H 3.344067 3.066049 3.194005 2.706268 3.729859 19 H 4.205496 3.403601 3.334879 4.022166 5.102899 16 17 18 19 16 H 0.000000 17 C 2.703417 0.000000 18 H 2.092477 1.080315 0.000000 19 H 3.725601 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): 1.6707416 0.5917357 0.5340660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2974895354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770498647E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000037959 -0.000043355 -0.000066125 2 6 0.000008966 0.000022301 0.000017190 3 6 -0.000139594 0.000051678 0.000143661 4 6 -0.000226834 0.000036225 0.000153692 5 6 -0.000210224 -0.000047482 0.000079209 6 6 -0.000072039 -0.000069935 -0.000014383 7 1 0.000016579 -0.000001118 -0.000010894 8 1 0.000007945 0.000006856 -0.000000684 9 1 -0.000024802 -0.000009094 0.000009884 10 1 -0.000003118 -0.000010461 -0.000004515 11 8 0.000664773 0.000105048 -0.000216376 12 16 0.000735608 0.000061317 -0.000550586 13 8 -0.000153345 -0.000315104 -0.000129171 14 6 -0.000339508 0.000064875 0.000232736 15 1 -0.000034703 0.000001666 0.000022061 16 1 -0.000032752 0.000009649 0.000024187 17 6 -0.000196931 0.000113855 0.000258743 18 1 -0.000026298 0.000011023 0.000027848 19 1 -0.000011683 0.000012054 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735608 RMS 0.000186270 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013524645 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07750 # 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 -2.735155 -1.180627 -0.524769 2 6 0 -1.620553 -1.545621 0.137750 3 6 0 -0.751687 -0.563438 0.809059 4 6 0 -1.134685 0.868810 0.695881 5 6 0 -2.372866 1.179302 -0.038646 6 6 0 -3.124924 0.221383 -0.613791 7 1 0 -3.380695 -1.910074 -1.012221 8 1 0 -1.320479 -2.590504 0.215232 9 1 0 -2.648664 2.232799 -0.097869 10 1 0 -4.038376 0.453515 -1.158257 11 8 0 1.846837 1.231631 -0.834565 12 16 0 2.205109 -0.131045 -0.807877 13 8 0 3.222049 -0.900108 -0.206874 14 6 0 -0.396600 1.862229 1.219423 15 1 0 -0.657880 2.907116 1.129753 16 1 0 0.528916 1.707860 1.755787 17 6 0 0.336269 -0.974708 1.483247 18 1 0 0.993272 -0.313549 2.029394 19 1 0 0.625457 -2.011748 1.572860 --------------------------------------------------------------------- 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 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441105 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 O 5.187448 4.547672 3.560351 3.370961 4.294429 12 S 5.058456 4.186995 3.397659 3.796738 4.823545 13 O 5.972271 4.897575 4.115342 4.788023 5.971208 14 C 4.215450 3.779090 2.485628 1.343781 2.440236 15 H 4.874645 4.662368 3.486601 2.137822 2.700310 16 H 4.919192 4.221777 2.773992 2.143589 3.452492 17 C 3.675347 2.442428 1.344366 2.486405 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 2.492812 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078164 6.101554 5.073725 4.664182 5.945249 12 S 5.345197 5.865825 4.418763 5.445272 6.280572 13 O 6.458126 6.727915 4.865200 6.655243 7.446556 14 C 3.673799 5.302389 4.657122 2.635217 4.571692 15 H 4.042204 5.933557 5.612416 2.434128 4.762657 16 H 4.601637 6.003030 4.926409 3.715995 5.561042 17 C 4.219959 4.573630 2.638839 4.658096 5.306118 18 H 4.922613 5.561646 3.718757 4.926747 6.005580 19 H 4.881974 4.768882 2.442290 5.614925 5.940359 11 12 13 14 15 11 O 0.000000 12 S 1.409240 0.000000 13 O 2.613334 1.409549 0.000000 14 C 3.106370 3.853826 4.770687 0.000000 15 H 3.597138 4.602340 5.597801 1.080785 0.000000 16 H 2.945104 3.572614 4.231607 1.080785 1.799616 17 C 3.538644 3.074667 3.345116 2.941923 4.022667 18 H 3.364286 3.090625 3.211292 2.705885 3.729389 19 H 4.219831 3.420564 3.338486 4.022091 5.102795 16 17 18 19 16 H 0.000000 17 C 2.703250 0.000000 18 H 2.092028 1.080306 0.000000 19 H 3.725354 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): 1.6620661 0.5886833 0.5320047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9796047221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000479 0.000096 0.000390 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647288958E-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 0.000035600 -0.000041237 -0.000059581 2 6 0.000006505 0.000019639 0.000019946 3 6 -0.000132127 0.000044569 0.000138652 4 6 -0.000210224 0.000031220 0.000141324 5 6 -0.000193536 -0.000046203 0.000070949 6 6 -0.000065076 -0.000065691 -0.000014234 7 1 0.000015687 -0.000000809 -0.000009754 8 1 0.000007150 0.000006375 -0.000000124 9 1 -0.000022750 -0.000008674 0.000008781 10 1 -0.000002562 -0.000009754 -0.000004279 11 8 0.000626490 0.000100973 -0.000187876 12 16 0.000698244 0.000065093 -0.000523914 13 8 -0.000161956 -0.000287289 -0.000129315 14 6 -0.000310671 0.000058218 0.000208628 15 1 -0.000031526 0.000001574 0.000019321 16 1 -0.000030099 0.000008766 0.000021625 17 6 -0.000191666 0.000102693 0.000249979 18 1 -0.000025740 0.000009641 0.000026936 19 1 -0.000011742 0.000010895 0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698244 RMS 0.000175408 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014891366 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34676 # 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 -2.733906 -1.182304 -0.527048 2 6 0 -1.620417 -1.545162 0.138472 3 6 0 -0.756633 -0.561617 0.814384 4 6 0 -1.142536 0.869881 0.701108 5 6 0 -2.379930 1.177898 -0.035874 6 6 0 -3.127640 0.218720 -0.614558 7 1 0 -3.375627 -1.912726 -1.018029 8 1 0 -1.317437 -2.589281 0.215039 9 1 0 -2.658821 2.230637 -0.093860 10 1 0 -4.040465 0.449044 -1.160856 11 8 0 1.864313 1.235119 -0.839755 12 16 0 2.214213 -0.129531 -0.815856 13 8 0 3.219155 -0.909761 -0.209527 14 6 0 -0.408041 1.864557 1.227201 15 1 0 -0.671762 2.908863 1.138281 16 1 0 0.516567 1.711769 1.765570 17 6 0 0.329044 -0.971041 1.493180 18 1 0 0.983165 -0.308493 2.041089 19 1 0 0.620292 -2.007457 1.583199 --------------------------------------------------------------------- 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 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960433 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184057 3.394370 3.963150 3.470159 2.134054 11 O 5.204357 4.564014 3.582428 3.398352 4.320081 12 S 5.067111 4.197515 3.416183 3.816774 4.839824 13 O 5.967749 4.893495 4.120254 4.797992 5.978147 14 C 4.215496 3.779070 2.485610 1.343740 2.440330 15 H 4.874773 4.662393 3.486595 2.137802 2.700503 16 H 4.919078 4.221582 2.773820 2.143474 3.452523 17 C 3.675271 2.442386 1.344279 2.486347 3.780805 18 H 4.601683 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 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099350 6.115364 5.085485 4.691071 5.965519 12 S 5.356976 5.870858 4.425569 5.462429 6.290848 13 O 6.459050 6.719432 4.856100 6.665289 7.446709 14 C 3.673837 5.302405 4.657053 2.635380 4.571761 15 H 4.042357 5.933657 5.612385 2.434453 4.762867 16 H 4.601571 6.002880 4.926129 3.716153 5.561024 17 C 4.219805 4.573569 2.638796 4.657979 5.305955 18 H 4.922310 5.561550 3.718766 4.926383 6.005262 19 H 4.881904 4.768934 2.442370 5.614850 5.940277 11 12 13 14 15 11 O 0.000000 12 S 1.408996 0.000000 13 O 2.614057 1.409363 0.000000 14 C 3.135616 3.876427 4.787231 0.000000 15 H 3.625703 4.623780 5.615845 1.080755 0.000000 16 H 2.971756 3.596685 4.251754 1.080780 1.799626 17 C 3.559041 3.097361 3.354953 2.941879 4.022589 18 H 3.385029 3.116030 3.229001 2.705553 3.728972 19 H 4.234689 3.438409 3.342588 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703115 0.000000 18 H 2.091670 1.080300 0.000000 19 H 3.725139 1.080318 1.796613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534230 0.5856680 0.5299595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6653751101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469696310E-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 0.000033442 -0.000039377 -0.000053738 2 6 0.000004078 0.000017024 0.000022489 3 6 -0.000125288 0.000037670 0.000134464 4 6 -0.000194793 0.000026381 0.000129761 5 6 -0.000178116 -0.000045000 0.000063481 6 6 -0.000058725 -0.000061792 -0.000014072 7 1 0.000014880 -0.000000526 -0.000008744 8 1 0.000006405 0.000005897 0.000000381 9 1 -0.000020857 -0.000008262 0.000007798 10 1 -0.000002065 -0.000009097 -0.000004059 11 8 0.000591021 0.000097279 -0.000161718 12 16 0.000664479 0.000069070 -0.000499008 13 8 -0.000169999 -0.000261209 -0.000130257 14 6 -0.000283303 0.000052199 0.000185819 15 1 -0.000028525 0.000001522 0.000016754 16 1 -0.000027536 0.000007963 0.000019223 17 6 -0.000187855 0.000092148 0.000242754 18 1 -0.000025324 0.000008337 0.000026142 19 1 -0.000011919 0.000009774 0.000022530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664479 RMS 0.000165557 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016396316 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61601 # 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 -2.732672 -1.184004 -0.529250 2 6 0 -1.620368 -1.544783 0.139340 3 6 0 -0.761671 -0.559929 0.819860 4 6 0 -1.150258 0.870847 0.706219 5 6 0 -2.386836 1.176444 -0.033220 6 6 0 -3.130266 0.216041 -0.615360 7 1 0 -3.370594 -1.915364 -1.023734 8 1 0 -1.314559 -2.588145 0.215071 9 1 0 -2.668733 2.228431 -0.090054 10 1 0 -4.042438 0.444595 -1.163503 11 8 0 1.881834 1.238761 -0.844503 12 16 0 2.223366 -0.127827 -0.824001 13 8 0 3.215909 -0.919351 -0.212321 14 6 0 -0.419128 1.866771 1.234539 15 1 0 -0.685106 2.910516 1.146107 16 1 0 0.504592 1.715540 1.774857 17 6 0 0.321533 -0.967583 1.503495 18 1 0 0.972686 -0.303705 2.053317 19 1 0 0.614712 -2.003398 1.594033 --------------------------------------------------------------------- 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 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 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 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394326 3.963109 3.470196 2.134048 11 O 5.221384 4.580555 3.604651 3.425446 4.345528 12 S 5.075895 4.208334 3.435031 3.836699 4.855968 13 O 5.962894 4.889212 4.125011 4.807487 5.984579 14 C 4.215527 3.779039 2.485592 1.343703 2.440418 15 H 4.874879 4.662401 3.486587 2.137783 2.700686 16 H 4.918958 4.221383 2.773661 2.143367 3.452553 17 C 3.675196 2.442347 1.344198 2.486291 3.780690 18 H 4.601549 3.453622 2.143608 2.775092 4.222661 19 H 4.047805 2.705927 2.139480 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 H 2.130416 4.305277 5.012613 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120509 6.129326 5.097533 4.717659 5.985772 12 S 5.368720 5.876017 4.432804 5.479349 6.301050 13 O 6.459527 6.710622 4.846924 6.674765 7.446388 14 C 3.673868 5.302405 4.656972 2.635540 4.571823 15 H 4.042496 5.933732 5.612336 2.434771 4.763061 16 H 4.601503 6.002720 4.925845 3.716308 5.561002 17 C 4.219649 4.573509 2.638761 4.657854 5.305786 18 H 4.922010 5.561454 3.718777 4.926021 6.004943 19 H 4.881823 4.768975 2.442449 5.614761 5.940179 11 12 13 14 15 11 O 0.000000 12 S 1.408768 0.000000 13 O 2.614739 1.409185 0.000000 14 C 3.164054 3.898561 4.803058 0.000000 15 H 3.653283 4.644574 5.633039 1.080725 0.000000 16 H 2.997526 3.620256 4.271155 1.080774 1.799632 17 C 3.579887 3.120800 3.365079 2.941850 4.022524 18 H 3.406335 3.142307 3.247181 2.705274 3.728608 19 H 4.250136 3.457227 3.347282 4.021973 5.102618 16 17 18 19 16 H 0.000000 17 C 2.703016 0.000000 18 H 2.091412 1.080294 0.000000 19 H 3.724959 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): 1.6448108 0.5826922 0.5279328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549383038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242837881E-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 0.000031469 -0.000037764 -0.000048506 2 6 0.000001755 0.000014488 0.000024798 3 6 -0.000118937 0.000031056 0.000130950 4 6 -0.000180465 0.000021768 0.000118960 5 6 -0.000163945 -0.000043857 0.000056790 6 6 -0.000052980 -0.000058256 -0.000013891 7 1 0.000014145 -0.000000276 -0.000007843 8 1 0.000005713 0.000005425 0.000000836 9 1 -0.000019123 -0.000007862 0.000006928 10 1 -0.000001631 -0.000008491 -0.000003847 11 8 0.000558415 0.000093778 -0.000137931 12 16 0.000633808 0.000073154 -0.000475385 13 8 -0.000177505 -0.000236812 -0.000131899 14 6 -0.000257513 0.000046779 0.000164400 15 1 -0.000025705 0.000001500 0.000014361 16 1 -0.000025088 0.000007230 0.000016988 17 6 -0.000185194 0.000082323 0.000236644 18 1 -0.000025030 0.000007111 0.000025403 19 1 -0.000012188 0.000008706 0.000022244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633808 RMS 0.000156638 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043362 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88526 # 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 -2.731458 -1.185729 -0.531374 2 6 0 -1.620412 -1.544490 0.140358 3 6 0 -0.766802 -0.558384 0.825492 4 6 0 -1.157831 0.871702 0.711200 5 6 0 -2.393572 1.174939 -0.030685 6 6 0 -3.132798 0.213349 -0.616194 7 1 0 -3.365600 -1.917986 -1.029340 8 1 0 -1.311858 -2.587106 0.215329 9 1 0 -2.678384 2.226184 -0.086451 10 1 0 -4.044293 0.440172 -1.166189 11 8 0 1.899387 1.242565 -0.848801 12 16 0 2.232563 -0.125921 -0.832298 13 8 0 3.212301 -0.928866 -0.215273 14 6 0 -0.429816 1.868866 1.241393 15 1 0 -0.697850 2.912074 1.153181 16 1 0 0.493045 1.719163 1.783587 17 6 0 0.313713 -0.964353 1.514218 18 1 0 0.961812 -0.299206 2.066099 19 1 0 0.608676 -1.999594 1.605409 --------------------------------------------------------------------- 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 2.525436 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 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963062 3.470226 2.134041 11 O 5.238520 4.597293 3.627015 3.452205 4.370742 12 S 5.084806 4.219457 3.454198 3.856476 4.871955 13 O 5.957698 4.884730 4.129614 4.816477 5.990483 14 C 4.215544 3.778995 2.485574 1.343669 2.440503 15 H 4.874963 4.662391 3.486576 2.137766 2.700860 16 H 4.918827 4.221178 2.773514 2.143268 3.452582 17 C 3.675121 2.442313 1.344123 2.486238 3.780567 18 H 4.601416 3.453563 2.143452 2.774827 4.222346 19 H 4.047802 2.705980 2.139461 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 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141622 6.143432 5.109877 4.743909 6.005989 12 S 5.380419 5.881305 4.440482 5.496007 6.311170 13 O 6.459542 6.701480 4.837685 6.683645 7.445581 14 C 3.673891 5.302387 4.656876 2.635698 4.571878 15 H 4.042619 5.933781 5.612267 2.435087 4.763240 16 H 4.601431 6.002546 4.925552 3.716461 5.560975 17 C 4.219488 4.573449 2.638734 4.657716 5.305609 18 H 4.921711 5.561356 3.718792 4.925657 6.004620 19 H 4.881727 4.769006 2.442528 5.614655 5.940062 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615380 1.409017 0.000000 14 C 3.191606 3.920157 4.818112 0.000000 15 H 3.679787 4.664639 5.649316 1.080697 0.000000 16 H 3.022319 3.643228 4.289738 1.080768 1.799634 17 C 3.601209 3.145010 3.375531 2.941837 4.022474 18 H 3.428227 3.169470 3.265859 2.705052 3.728299 19 H 4.266225 3.477079 3.352642 4.021935 5.102548 16 17 18 19 16 H 0.000000 17 C 2.702958 0.000000 18 H 2.091260 1.080290 0.000000 19 H 3.724818 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): 1.6362327 0.5797589 0.5259269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484904426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971495607E-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 0.000029667 -0.000036378 -0.000043784 2 6 -0.000000418 0.000012060 0.000026853 3 6 -0.000112940 0.000024809 0.000127948 4 6 -0.000167178 0.000017436 0.000108929 5 6 -0.000150963 -0.000042765 0.000050801 6 6 -0.000047827 -0.000055087 -0.000013656 7 1 0.000013472 -0.000000061 -0.000007036 8 1 0.000005079 0.000004968 0.000001237 9 1 -0.000017540 -0.000007474 0.000006157 10 1 -0.000001258 -0.000007939 -0.000003644 11 8 0.000528651 0.000090391 -0.000116493 12 16 0.000605608 0.000077168 -0.000452597 13 8 -0.000184418 -0.000214064 -0.000134107 14 6 -0.000233392 0.000041903 0.000144417 15 1 -0.000023075 0.000001485 0.000012148 16 1 -0.000022771 0.000006567 0.000014925 17 6 -0.000183360 0.000073293 0.000231190 18 1 -0.000024825 0.000005971 0.000024689 19 1 -0.000012512 0.000007715 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605608 RMS 0.000148552 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019815449 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15451 # 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 -2.730264 -1.187481 -0.533418 2 6 0 -1.620554 -1.544292 0.141524 3 6 0 -0.772028 -0.556992 0.831278 4 6 0 -1.165238 0.872443 0.716037 5 6 0 -2.400127 1.173382 -0.028269 6 6 0 -3.135235 0.210644 -0.617053 7 1 0 -3.360648 -1.920593 -1.034846 8 1 0 -1.309341 -2.586173 0.215814 9 1 0 -2.687763 2.223896 -0.083046 10 1 0 -4.046035 0.435780 -1.168900 11 8 0 1.916962 1.246532 -0.852644 12 16 0 2.241791 -0.123802 -0.840724 13 8 0 3.208328 -0.938296 -0.218403 14 6 0 -0.440069 1.870838 1.247732 15 1 0 -0.709950 2.913536 1.159465 16 1 0 0.481974 1.722631 1.791713 17 6 0 0.305571 -0.961366 1.525354 18 1 0 0.950535 -0.295008 2.079438 19 1 0 0.602155 -1.996063 1.617347 --------------------------------------------------------------------- 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 2.872930 2.525467 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 H 3.441241 3.922832 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134035 11 O 5.255762 4.614228 3.649516 3.478601 4.395703 12 S 5.093837 4.230876 3.473665 3.876062 4.887758 13 O 5.952159 4.880049 4.134060 4.824938 5.995841 14 C 4.215543 3.778936 2.485556 1.343638 2.440584 15 H 4.875024 4.662364 3.486564 2.137751 2.701027 16 H 4.918684 4.220964 2.773380 2.143177 3.452610 17 C 3.675046 2.442283 1.344053 2.486187 3.780436 18 H 4.601283 3.453508 2.143306 2.774581 4.222030 19 H 4.047790 2.706027 2.139440 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 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494261 0.000000 11 O 5.162680 6.157682 5.122525 4.769803 6.026165 12 S 5.392058 5.886719 4.448604 5.512374 6.321201 13 O 6.459084 6.692005 4.828393 6.691911 7.444280 14 C 3.673906 5.302348 4.656763 2.635858 4.571924 15 H 4.042728 5.933802 5.612178 2.435402 4.763404 16 H 4.601354 6.002354 4.925247 3.716614 5.560942 17 C 4.219320 4.573390 2.638718 4.657563 5.305421 18 H 4.921409 5.561258 3.718813 4.925284 6.004287 19 H 4.881617 4.769028 2.442609 5.614530 5.939924 11 12 13 14 15 11 O 0.000000 12 S 1.408358 0.000000 13 O 2.615982 1.408857 0.000000 14 C 3.218220 3.941144 4.832348 0.000000 15 H 3.705152 4.683904 5.664630 1.080669 0.000000 16 H 3.046061 3.665515 4.307448 1.080761 1.799632 17 C 3.623020 3.169983 3.386329 2.941842 4.022440 18 H 3.450715 3.197499 3.285045 2.704885 3.728044 19 H 4.282989 3.497982 3.358718 4.021911 5.102493 16 17 18 19 16 H 0.000000 17 C 2.702943 0.000000 18 H 2.091220 1.080287 0.000000 19 H 3.724719 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): 1.6276968 0.5768714 0.5239443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462689809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659988099E-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 0.000028020 -0.000035198 -0.000039487 2 6 -0.000002388 0.000009764 0.000028656 3 6 -0.000107174 0.000019000 0.000125273 4 6 -0.000154854 0.000013439 0.000099646 5 6 -0.000139095 -0.000041719 0.000045448 6 6 -0.000043243 -0.000052262 -0.000013352 7 1 0.000012852 0.000000119 -0.000006307 8 1 0.000004503 0.000004531 0.000001588 9 1 -0.000016100 -0.000007102 0.000005474 10 1 -0.000000946 -0.000007441 -0.000003445 11 8 0.000501637 0.000087008 -0.000097335 12 16 0.000579231 0.000080968 -0.000430174 13 8 -0.000190684 -0.000192919 -0.000136751 14 6 -0.000211003 0.000037519 0.000125890 15 1 -0.000020642 0.000001458 0.000010118 16 1 -0.000020599 0.000005968 0.000013029 17 6 -0.000181992 0.000065126 0.000225956 18 1 -0.000024668 0.000004926 0.000023955 19 1 -0.000012855 0.000006816 0.000021816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579231 RMS 0.000141176 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696904 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42376 # 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 -2.729093 -1.189264 -0.535381 2 6 0 -1.620793 -1.544194 0.142837 3 6 0 -0.777342 -0.555757 0.837210 4 6 0 -1.172466 0.873067 0.720718 5 6 0 -2.406498 1.171774 -0.025971 6 6 0 -3.137577 0.207925 -0.617933 7 1 0 -3.355745 -1.923187 -1.040247 8 1 0 -1.307008 -2.585352 0.216520 9 1 0 -2.696863 2.221569 -0.079835 10 1 0 -4.047668 0.431417 -1.171623 11 8 0 1.934560 1.250666 -0.856041 12 16 0 2.251032 -0.121469 -0.849250 13 8 0 3.203985 -0.947634 -0.221729 14 6 0 -0.449862 1.872687 1.253533 15 1 0 -0.721374 2.914905 1.164938 16 1 0 0.471409 1.725941 1.799202 17 6 0 0.297107 -0.958625 1.536894 18 1 0 0.938859 -0.291116 2.093312 19 1 0 0.595142 -1.992811 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 2.872991 2.525489 1.487021 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 3.470284 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273114 4.631364 3.672148 3.504620 4.420410 12 S 5.102974 4.242572 3.493394 3.895413 4.903351 13 O 5.946274 4.875170 4.138343 4.832855 6.000644 14 C 4.215524 3.778861 2.485539 1.343610 2.440663 15 H 4.875061 4.662317 3.486550 2.137736 2.701188 16 H 4.918527 4.220739 2.773257 2.143093 3.452638 17 C 3.674970 2.442259 1.343987 2.486139 3.780295 18 H 4.601148 3.453459 2.143169 2.774352 4.221709 19 H 4.047768 2.706070 2.139417 3.487722 4.665422 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183684 6.172083 5.135483 4.795334 6.046305 12 S 5.403621 5.892251 4.457156 5.528426 6.331132 13 O 6.458150 6.682196 4.819050 6.699552 7.442483 14 C 3.673912 5.302286 4.656630 2.636021 4.571963 15 H 4.042822 5.933792 5.612067 2.435720 4.763556 16 H 4.601271 6.002143 4.924926 3.716770 5.560904 17 C 4.219144 4.573332 2.638715 4.657393 5.305220 18 H 4.921100 5.561158 3.718843 4.924899 6.003941 19 H 4.881489 4.769040 2.442697 5.614384 5.939763 11 12 13 14 15 11 O 0.000000 12 S 1.408175 0.000000 13 O 2.616546 1.408705 0.000000 14 C 3.243868 3.961462 4.845741 0.000000 15 H 3.729347 4.702310 5.678952 1.080642 0.000000 16 H 3.068714 3.687042 4.324249 1.080754 1.799627 17 C 3.645319 3.195674 3.397472 2.941867 4.022423 18 H 3.473787 3.226337 3.304728 2.704776 3.727844 19 H 4.300443 3.519915 3.365529 4.021904 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702976 0.000000 18 H 2.091298 1.080285 0.000000 19 H 3.724662 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): 1.6192155 0.5740329 0.5219869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485318510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312050930E-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 0.000026503 -0.000034205 -0.000035521 2 6 -0.000004115 0.000007623 0.000030189 3 6 -0.000101537 0.000013704 0.000122737 4 6 -0.000143393 0.000009828 0.000091072 5 6 -0.000128271 -0.000040709 0.000040661 6 6 -0.000039183 -0.000049768 -0.000012966 7 1 0.000012274 0.000000263 -0.000005639 8 1 0.000003985 0.000004118 0.000001892 9 1 -0.000014792 -0.000006749 0.000004871 10 1 -0.000000691 -0.000006996 -0.000003247 11 8 0.000477236 0.000083493 -0.000080321 12 16 0.000554010 0.000084413 -0.000407668 13 8 -0.000196253 -0.000173286 -0.000139711 14 6 -0.000190377 0.000033571 0.000108818 15 1 -0.000018407 0.000001403 0.000008268 16 1 -0.000018582 0.000005428 0.000011297 17 6 -0.000180707 0.000057862 0.000220525 18 1 -0.000024519 0.000003980 0.000023167 19 1 -0.000013181 0.000006026 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554010 RMS 0.000134374 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675591 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69300 # 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 -2.727946 -1.191081 -0.537257 2 6 0 -1.621126 -1.544196 0.144294 3 6 0 -0.782736 -0.554678 0.843273 4 6 0 -1.179508 0.873578 0.725235 5 6 0 -2.412684 1.170114 -0.023790 6 6 0 -3.139829 0.205188 -0.618825 7 1 0 -3.350894 -1.925776 -1.045534 8 1 0 -1.304855 -2.584646 0.217444 9 1 0 -2.705687 2.219204 -0.076814 10 1 0 -4.049202 0.427079 -1.174343 11 8 0 1.952192 1.254966 -0.859001 12 16 0 2.260264 -0.118922 -0.857835 13 8 0 3.199271 -0.956878 -0.225268 14 6 0 -0.459182 1.874414 1.258785 15 1 0 -0.732111 2.916184 1.169597 16 1 0 0.461370 1.729097 1.806033 17 6 0 0.288338 -0.956125 1.548808 18 1 0 0.926804 -0.287519 2.107680 19 1 0 0.587649 -1.989834 1.642877 --------------------------------------------------------------------- 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 3.960672 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498388 2.187056 1.090529 10 H 2.184042 3.394154 3.962881 3.470289 2.134025 11 O 5.290591 4.648710 3.694913 3.530270 4.444875 12 S 5.112195 4.254510 3.513332 3.914486 4.918708 13 O 5.940041 4.870087 4.142454 4.840220 6.004892 14 C 4.215485 3.778769 2.485523 1.343583 2.440739 15 H 4.875073 4.662251 3.486536 2.137723 2.701344 16 H 4.918352 4.220500 2.773145 2.143016 3.452666 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 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494256 0.000000 11 O 5.204651 6.186650 5.148758 4.820519 6.066430 12 S 5.415088 5.897885 4.466105 5.544141 6.340951 13 O 6.456738 6.672051 4.809655 6.706569 7.440191 14 C 3.673908 5.302200 4.656476 2.636188 4.571994 15 H 4.042902 5.933752 5.611931 2.436047 4.763695 16 H 4.601181 6.001907 4.924586 3.716930 5.560859 17 C 4.218958 4.573275 2.638726 4.657203 5.305002 18 H 4.920782 5.561056 3.718883 4.924496 6.003579 19 H 4.881343 4.769044 2.442792 5.614213 5.939578 11 12 13 14 15 11 O 0.000000 12 S 1.408005 0.000000 13 O 2.617074 1.408562 0.000000 14 C 3.268556 3.981062 4.858282 0.000000 15 H 3.752378 4.719816 5.692278 1.080616 0.000000 16 H 3.090269 3.707748 4.340133 1.080747 1.799618 17 C 3.668089 3.222008 3.408941 2.941913 4.022424 18 H 3.497410 3.255890 3.324875 2.704725 3.727696 19 H 4.318576 3.542812 3.373060 4.021914 5.102428 16 17 18 19 16 H 0.000000 17 C 2.703058 0.000000 18 H 2.091497 1.080283 0.000000 19 H 3.724649 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108049 0.5712466 0.5200560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555365808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930750984E-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=1.83D-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 0.000025097 -0.000033369 -0.000031804 2 6 -0.000005577 0.000005649 0.000031441 3 6 -0.000095937 0.000008987 0.000120145 4 6 -0.000132705 0.000006644 0.000083136 5 6 -0.000118395 -0.000039721 0.000036363 6 6 -0.000035617 -0.000047588 -0.000012473 7 1 0.000011724 0.000000369 -0.000005017 8 1 0.000003526 0.000003735 0.000002153 9 1 -0.000013605 -0.000006418 0.000004332 10 1 -0.000000486 -0.000006603 -0.000003046 11 8 0.000455245 0.000079739 -0.000065266 12 16 0.000529315 0.000087364 -0.000384675 13 8 -0.000201067 -0.000155069 -0.000142868 14 6 -0.000171510 0.000030015 0.000093179 15 1 -0.000016371 0.000001311 0.000006600 16 1 -0.000016727 0.000004942 0.000009719 17 6 -0.000179125 0.000051518 0.000214534 18 1 -0.000024335 0.000003139 0.000022297 19 1 -0.000013450 0.000005354 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529315 RMS 0.000128005 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96225 # 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 -2.726824 -1.192938 -0.539041 2 6 0 -1.621546 -1.544300 0.145888 3 6 0 -0.788197 -0.553749 0.849447 4 6 0 -1.186358 0.873980 0.729580 5 6 0 -2.418689 1.168400 -0.021724 6 6 0 -3.141996 0.202428 -0.619721 7 1 0 -3.346100 -1.928367 -1.050694 8 1 0 -1.302871 -2.584055 0.218578 9 1 0 -2.714243 2.216798 -0.073978 10 1 0 -4.050650 0.422754 -1.177043 11 8 0 1.969884 1.259431 -0.861542 12 16 0 2.269460 -0.116166 -0.866438 13 8 0 3.194184 -0.966034 -0.229041 14 6 0 -0.468030 1.876027 1.263487 15 1 0 -0.742172 2.917380 1.173454 16 1 0 0.451858 1.732108 1.812205 17 6 0 0.279289 -0.953852 1.561048 18 1 0 0.914405 -0.284198 2.122475 19 1 0 0.579707 -1.987116 1.656396 --------------------------------------------------------------------- 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 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 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 2.187471 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 O 5.308219 4.666282 3.717810 3.555573 4.469133 12 S 5.121473 4.266650 3.533413 3.933236 4.933802 13 O 5.933459 4.864794 4.146381 4.847036 6.008589 14 C 4.215425 3.778659 2.485507 1.343559 2.440814 15 H 4.875059 4.662165 3.486522 2.137711 2.701498 16 H 4.918158 4.220245 2.773045 2.142945 3.452695 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.600873 3.453376 2.142921 2.773940 4.221037 19 H 4.047693 2.706148 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225615 6.201413 5.162360 4.845395 6.086575 12 S 5.426439 5.903604 4.475409 5.559497 6.350646 13 O 6.454852 6.661570 4.800194 6.712971 7.437410 14 C 3.673895 5.302088 4.656299 2.636363 4.572019 15 H 4.042969 5.933679 5.611769 2.436384 4.763825 16 H 4.601084 6.001646 4.924224 3.717096 5.560808 17 C 4.218760 4.573218 2.638753 4.656991 5.304768 18 H 4.920451 5.560953 3.718935 4.924071 6.003197 19 H 4.881177 4.769041 2.442899 5.614018 5.939365 11 12 13 14 15 11 O 0.000000 12 S 1.407848 0.000000 13 O 2.617568 1.408426 0.000000 14 C 3.292318 3.999908 4.869985 0.000000 15 H 3.774288 4.736400 5.704629 1.080591 0.000000 16 H 3.110747 3.727589 4.355112 1.080739 1.799605 17 C 3.691297 3.248875 3.420699 2.941979 4.022442 18 H 3.521531 3.286033 3.345433 2.704729 3.727598 19 H 4.337357 3.566569 3.381268 4.021940 5.102418 16 17 18 19 16 H 0.000000 17 C 2.703190 0.000000 18 H 2.091819 1.080282 0.000000 19 H 3.724681 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): 1.6024842 0.5685156 0.5181524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675231874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518456471E-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=1.81D-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 0.000023766 -0.000032665 -0.000028262 2 6 -0.000006745 0.000003855 0.000032409 3 6 -0.000090313 0.000004894 0.000117302 4 6 -0.000122703 0.000003912 0.000075774 5 6 -0.000109377 -0.000038747 0.000032483 6 6 -0.000032499 -0.000045691 -0.000011865 7 1 0.000011191 0.000000437 -0.000004428 8 1 0.000003122 0.000003384 0.000002371 9 1 -0.000012526 -0.000006109 0.000003846 10 1 -0.000000328 -0.000006259 -0.000002841 11 8 0.000435433 0.000075603 -0.000051946 12 16 0.000504602 0.000089718 -0.000360864 13 8 -0.000205100 -0.000138130 -0.000146129 14 6 -0.000154359 0.000026816 0.000078918 15 1 -0.000014531 0.000001178 0.000005109 16 1 -0.000015035 0.000004508 0.000008284 17 6 -0.000176896 0.000046085 0.000207698 18 1 -0.000024072 0.000002408 0.000021323 19 1 -0.000013631 0.000004804 0.000020817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504602 RMS 0.000121936 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901628 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23150 # 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 -2.725730 -1.194843 -0.540725 2 6 0 -1.622043 -1.544505 0.147614 3 6 0 -0.793709 -0.552960 0.855708 4 6 0 -1.193020 0.874279 0.733745 5 6 0 -2.424525 1.166632 -0.019770 6 6 0 -3.144090 0.199636 -0.620612 7 1 0 -3.341367 -1.930976 -1.055707 8 1 0 -1.301039 -2.583576 0.219918 9 1 0 -2.722548 2.214350 -0.071322 10 1 0 -4.052028 0.418428 -1.179708 11 8 0 1.987674 1.264061 -0.863677 12 16 0 2.278590 -0.113209 -0.875011 13 8 0 3.188721 -0.975113 -0.233069 14 6 0 -0.476419 1.877533 1.267648 15 1 0 -0.751582 2.918498 1.176535 16 1 0 0.442862 1.734986 1.817723 17 6 0 0.270001 -0.951782 1.573556 18 1 0 0.901709 -0.281122 2.137619 19 1 0 0.571366 -1.984633 1.670335 --------------------------------------------------------------------- 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 2.873106 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 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134018 11 O 5.326039 4.684102 3.740848 3.580573 4.493236 12 S 5.130780 4.278938 3.553561 3.951621 4.948608 13 O 5.926522 4.859278 4.150109 4.853312 6.011747 14 C 4.215342 3.778529 2.485491 1.343536 2.440890 15 H 4.875020 4.662058 3.486506 2.137700 2.701651 16 H 4.917942 4.219972 2.772955 2.142880 3.452726 17 C 3.674733 2.442225 1.343816 2.486003 3.779793 18 H 4.600731 3.453343 2.142809 2.773752 4.220681 19 H 4.047640 2.706184 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246626 6.216415 5.176304 4.870017 6.106797 12 S 5.437651 5.909386 4.485012 5.574480 6.360205 13 O 6.452497 6.650749 4.790647 6.718775 7.434146 14 C 3.673872 5.301947 4.656097 2.636547 4.572036 15 H 4.043024 5.933573 5.611581 2.436735 4.763945 16 H 4.600979 6.001355 4.923835 3.717271 5.560751 17 C 4.218549 4.573163 2.638798 4.656754 5.304514 18 H 4.920107 5.560848 3.719001 4.923620 6.002794 19 H 4.880992 4.769031 2.443019 5.613795 5.939125 11 12 13 14 15 11 O 0.000000 12 S 1.407705 0.000000 13 O 2.618030 1.408299 0.000000 14 C 3.315215 4.017974 4.880881 0.000000 15 H 3.795149 4.752056 5.716046 1.080567 0.000000 16 H 3.130195 3.746537 4.369225 1.080731 1.799589 17 C 3.714899 3.276144 3.432692 2.942065 4.022478 18 H 3.546081 3.316615 3.366334 2.704788 3.727549 19 H 4.356737 3.591048 3.390078 4.021982 5.102423 16 17 18 19 16 H 0.000000 17 C 2.703372 0.000000 18 H 2.092263 1.080281 0.000000 19 H 3.724755 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): 1.5942746 0.5658426 0.5162760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847075541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076872766E-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 0.000022481 -0.000032071 -0.000024838 2 6 -0.000007610 0.000002247 0.000033085 3 6 -0.000084625 0.000001459 0.000114046 4 6 -0.000113306 0.000001643 0.000068901 5 6 -0.000101126 -0.000037781 0.000028945 6 6 -0.000029789 -0.000044048 -0.000011131 7 1 0.000010664 0.000000469 -0.000003860 8 1 0.000002770 0.000003067 0.000002551 9 1 -0.000011544 -0.000005823 0.000003405 10 1 -0.000000212 -0.000005961 -0.000002626 11 8 0.000417545 0.000070937 -0.000040110 12 16 0.000479446 0.000091414 -0.000336020 13 8 -0.000208334 -0.000122319 -0.000149407 14 6 -0.000138854 0.000023952 0.000065974 15 1 -0.000012883 0.000001009 0.000003789 16 1 -0.000013505 0.000004121 0.000006983 17 6 -0.000173729 0.000041528 0.000199823 18 1 -0.000023696 0.000001788 0.000020238 19 1 -0.000013694 0.000004371 0.000020250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479446 RMS 0.000116058 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030173434 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50075 # 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 -2.724663 -1.196804 -0.542299 2 6 0 -1.622606 -1.544808 0.149466 3 6 0 -0.799253 -0.552297 0.862027 4 6 0 -1.199498 0.874485 0.737726 5 6 0 -2.430203 1.164807 -0.017927 6 6 0 -3.146121 0.196802 -0.621488 7 1 0 -3.336699 -1.933617 -1.060551 8 1 0 -1.299339 -2.583205 0.221456 9 1 0 -2.730624 2.211855 -0.068845 10 1 0 -4.053354 0.414081 -1.182320 11 8 0 2.005615 1.268856 -0.865419 12 16 0 2.287621 -0.110060 -0.883505 13 8 0 3.182878 -0.984132 -0.237376 14 6 0 -0.484373 1.878947 1.271282 15 1 0 -0.760385 2.919549 1.178873 16 1 0 0.434360 1.737751 1.822604 17 6 0 0.260520 -0.949886 1.586262 18 1 0 0.888773 -0.278251 2.153015 19 1 0 0.562687 -1.982351 1.684615 --------------------------------------------------------------------- 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 2.525480 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 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394030 3.962627 3.470308 2.134015 11 O 5.344101 4.702200 3.764034 3.605323 4.517251 12 S 5.140080 4.291317 3.573688 3.969599 4.963101 13 O 5.919228 4.853522 4.153618 4.859065 6.014381 14 C 4.215237 3.778379 2.485475 1.343514 2.440965 15 H 4.874955 4.661930 3.486491 2.137690 2.701804 16 H 4.917703 4.219679 2.772874 2.142821 3.452759 17 C 3.674651 2.442228 1.343768 2.485960 3.779595 18 H 4.600584 3.453317 2.142704 2.773575 4.220309 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 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267750 6.231712 5.190607 4.894460 6.127167 12 S 5.448703 5.915207 4.494849 5.589074 6.369613 13 O 6.449681 6.639580 4.780987 6.724005 7.430409 14 C 3.673839 5.301778 4.655868 2.636743 4.572048 15 H 4.043067 5.933434 5.611366 2.437103 4.764058 16 H 4.600865 6.001034 4.923419 3.717456 5.560688 17 C 4.218324 4.573109 2.638861 4.656493 5.304240 18 H 4.919747 5.560742 3.719082 4.923141 6.002366 19 H 4.880786 4.769016 2.443154 5.613544 5.938857 11 12 13 14 15 11 O 0.000000 12 S 1.407574 0.000000 13 O 2.618462 1.408180 0.000000 14 C 3.337326 4.035245 4.891012 0.000000 15 H 3.815059 4.766789 5.726588 1.080544 0.000000 16 H 3.148678 3.764573 4.382524 1.080723 1.799570 17 C 3.738838 3.303664 3.444852 2.942171 4.022529 18 H 3.570969 3.347464 3.387500 2.704900 3.727546 19 H 4.376649 3.616090 3.399396 4.022039 5.102442 16 17 18 19 16 H 0.000000 17 C 2.703603 0.000000 18 H 2.092827 1.080280 0.000000 19 H 3.724871 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): 1.5861991 0.5632301 0.5144265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3072891877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607141303E-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 0.000021211 -0.000031566 -0.000021483 2 6 -0.000008168 0.000000822 0.000033461 3 6 -0.000078858 -0.000001310 0.000110264 4 6 -0.000104450 -0.000000166 0.000062436 5 6 -0.000093561 -0.000036806 0.000025692 6 6 -0.000027451 -0.000042628 -0.000010267 7 1 0.000010133 0.000000464 -0.000003307 8 1 0.000002469 0.000002786 0.000002693 9 1 -0.000010646 -0.000005562 0.000002998 10 1 -0.000000134 -0.000005707 -0.000002400 11 8 0.000401316 0.000065586 -0.000029498 12 16 0.000453572 0.000092447 -0.000310078 13 8 -0.000210771 -0.000107478 -0.000152625 14 6 -0.000124903 0.000021407 0.000054273 15 1 -0.000011418 0.000000812 0.000002634 16 1 -0.000012127 0.000003780 0.000005802 17 6 -0.000169416 0.000037792 0.000190823 18 1 -0.000023181 0.000001281 0.000019045 19 1 -0.000013618 0.000004047 0.000019537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453572 RMS 0.000110290 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587244 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.77000 # 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 -2.723626 -1.198831 -0.543751 2 6 0 -1.623219 -1.545205 0.151437 3 6 0 -0.804807 -0.551743 0.868373 4 6 0 -1.205801 0.874609 0.741516 5 6 0 -2.435741 1.162922 -0.016194 6 6 0 -3.148104 0.193912 -0.622338 7 1 0 -3.332102 -1.936311 -1.065197 8 1 0 -1.297747 -2.582936 0.223186 9 1 0 -2.738497 2.209308 -0.066546 10 1 0 -4.054649 0.409690 -1.184863 11 8 0 2.023767 1.273813 -0.866774 12 16 0 2.296516 -0.106733 -0.891872 13 8 0 3.176648 -0.993115 -0.241988 14 6 0 -0.491922 1.880282 1.274406 15 1 0 -0.768633 2.920543 1.180508 16 1 0 0.426322 1.740425 1.826867 17 6 0 0.250903 -0.948127 1.599088 18 1 0 0.875663 -0.275538 2.168562 19 1 0 0.553745 -1.980229 1.699146 --------------------------------------------------------------------- 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 3.497390 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362467 4.720607 3.787377 3.629885 4.541255 12 S 5.149340 4.303722 3.593703 3.987131 4.977258 13 O 5.911567 4.847506 4.156886 4.864312 6.016510 14 C 4.215108 3.778208 2.485459 1.343493 2.441043 15 H 4.874865 4.661782 3.486475 2.137680 2.701958 16 H 4.917442 4.219367 2.772801 2.142767 3.452795 17 C 3.674566 2.442239 1.343722 2.485917 3.779381 18 H 4.600434 3.453297 2.142606 2.773408 4.219919 19 H 4.047509 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 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.289063 6.247368 5.205284 4.918808 6.147767 12 S 5.459572 5.921043 4.504849 5.603264 6.378859 13 O 6.446409 6.628056 4.771177 6.728687 7.426206 14 C 3.673797 5.301581 4.655614 2.636951 4.572054 15 H 4.043100 5.933262 5.611124 2.437491 4.764165 16 H 4.600742 6.000682 4.922973 3.717653 5.560619 17 C 4.218084 4.573057 2.638944 4.656205 5.303945 18 H 4.919370 5.560634 3.719178 4.922633 6.001914 19 H 4.880559 4.768997 2.443304 5.613265 5.938562 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.618866 1.408068 0.000000 14 C 3.358741 4.051712 4.900436 0.000000 15 H 3.834133 4.780617 5.736328 1.080522 0.000000 16 H 3.166269 3.781688 4.395077 1.080715 1.799548 17 C 3.763049 3.331270 3.457104 2.942296 4.022595 18 H 3.596094 3.378398 3.408842 2.705063 3.727585 19 H 4.397011 3.641512 3.409108 4.022111 5.102474 16 17 18 19 16 H 0.000000 17 C 2.703881 0.000000 18 H 2.093507 1.080278 0.000000 19 H 3.725026 1.080259 1.797208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782819 0.5606807 0.5126026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354682930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109984253E-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 0.000019934 -0.000031119 -0.000018185 2 6 -0.000008412 -0.000000418 0.000033549 3 6 -0.000073030 -0.000003425 0.000105884 4 6 -0.000096093 -0.000001538 0.000056307 5 6 -0.000086596 -0.000035814 0.000022679 6 6 -0.000025456 -0.000041410 -0.000009274 7 1 0.000009590 0.000000422 -0.000002766 8 1 0.000002214 0.000002539 0.000002798 9 1 -0.000009825 -0.000005322 0.000002620 10 1 -0.000000090 -0.000005490 -0.000002164 11 8 0.000386486 0.000059374 -0.000019857 12 16 0.000426873 0.000092876 -0.000283121 13 8 -0.000212433 -0.000093448 -0.000155722 14 6 -0.000112398 0.000019178 0.000043733 15 1 -0.000010124 0.000000598 0.000001630 16 1 -0.000010897 0.000003482 0.000004736 17 6 -0.000163840 0.000034810 0.000180715 18 1 -0.000022511 0.000000881 0.000017752 19 1 -0.000013393 0.000003822 0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426873 RMS 0.000104591 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035186349 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03925 # 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 -2.722621 -1.200936 -0.545067 2 6 0 -1.623869 -1.545692 0.153521 3 6 0 -0.810347 -0.551279 0.874712 4 6 0 -1.211937 0.874662 0.745108 5 6 0 -2.441157 1.160972 -0.014570 6 6 0 -3.150054 0.190951 -0.623150 7 1 0 -3.327583 -1.939081 -1.069615 8 1 0 -1.296236 -2.582761 0.225103 9 1 0 -2.746194 2.206703 -0.064427 10 1 0 -4.055939 0.405227 -1.187316 11 8 0 2.042195 1.278932 -0.867737 12 16 0 2.305238 -0.103237 -0.900063 13 8 0 3.170022 -1.002087 -0.246933 14 6 0 -0.499100 1.881556 1.277037 15 1 0 -0.776387 2.921491 1.181481 16 1 0 0.418713 1.743037 1.830533 17 6 0 0.241212 -0.946467 1.611952 18 1 0 0.862452 -0.272932 2.184149 19 1 0 0.544624 -1.978225 1.713834 --------------------------------------------------------------------- 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 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832356 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960597 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922222 9 H 3.441449 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134011 11 O 5.381202 4.739356 3.810879 3.654323 4.565332 12 S 5.158521 4.316086 3.613508 4.004172 4.991051 13 O 5.903530 4.841205 4.159887 4.869076 6.018152 14 C 4.214957 3.778018 2.485443 1.343473 2.441122 15 H 4.874752 4.661615 3.486458 2.137670 2.702116 16 H 4.917157 4.219034 2.772736 2.142718 3.452834 17 C 3.674479 2.442257 1.343680 2.485875 3.779151 18 H 4.600279 3.453283 2.142513 2.773248 4.219512 19 H 4.047431 2.706293 2.139217 3.487535 4.664421 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494319 0.000000 11 O 5.310647 6.263456 5.220354 4.943151 6.168689 12 S 5.470232 5.926867 4.514937 5.617035 6.387928 13 O 6.442689 6.616165 4.761178 6.732849 7.421547 14 C 3.673746 5.301355 4.655332 2.637172 4.572054 15 H 4.043123 5.933060 5.610855 2.437899 4.764267 16 H 4.600612 6.000299 4.922498 3.717862 5.560544 17 C 4.217829 4.573006 2.639044 4.655892 5.303629 18 H 4.918976 5.560525 3.719289 4.922094 6.001437 19 H 4.880313 4.768974 2.443471 5.612960 5.938239 11 12 13 14 15 11 O 0.000000 12 S 1.407348 0.000000 13 O 2.619244 1.407963 0.000000 14 C 3.379555 4.067368 4.909210 0.000000 15 H 3.852492 4.793560 5.745344 1.080501 0.000000 16 H 3.183040 3.797875 4.406957 1.080707 1.799524 17 C 3.787453 3.358789 3.469363 2.942439 4.022675 18 H 3.621337 3.409222 3.430264 2.705273 3.727664 19 H 4.417725 3.667123 3.419088 4.022196 5.102517 16 17 18 19 16 H 0.000000 17 C 2.704203 0.000000 18 H 2.094297 1.080277 0.000000 19 H 3.725219 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): 1.5705487 0.5581973 0.5108036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694733522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585872758E-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 0.000018633 -0.000030713 -0.000014938 2 6 -0.000008363 -0.000001484 0.000033345 3 6 -0.000067163 -0.000004906 0.000100893 4 6 -0.000088194 -0.000002494 0.000050475 5 6 -0.000080177 -0.000034800 0.000019872 6 6 -0.000023767 -0.000040362 -0.000008170 7 1 0.000009031 0.000000345 -0.000002238 8 1 0.000002002 0.000002327 0.000002869 9 1 -0.000009071 -0.000005103 0.000002267 10 1 -0.000000078 -0.000005308 -0.000001915 11 8 0.000372805 0.000052094 -0.000010956 12 16 0.000399413 0.000092846 -0.000255365 13 8 -0.000213367 -0.000080070 -0.000158648 14 6 -0.000101220 0.000017257 0.000034262 15 1 -0.000008993 0.000000378 0.000000770 16 1 -0.000009802 0.000003229 0.000003770 17 6 -0.000156993 0.000032498 0.000169624 18 1 -0.000021682 0.000000587 0.000016383 19 1 -0.000013014 0.000003679 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399413 RMS 0.000098960 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038034022 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30850 # 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 -2.721650 -1.203132 -0.546233 2 6 0 -1.624536 -1.546264 0.155711 3 6 0 -0.815847 -0.550883 0.881008 4 6 0 -1.217915 0.874657 0.748492 5 6 0 -2.446469 1.158953 -0.013058 6 6 0 -3.151987 0.187902 -0.623913 7 1 0 -3.323150 -1.941950 -1.073770 8 1 0 -1.294777 -2.582672 0.227199 9 1 0 -2.753746 2.204032 -0.062491 10 1 0 -4.057247 0.400664 -1.189658 11 8 0 2.060967 1.284207 -0.868293 12 16 0 2.313747 -0.099585 -0.908032 13 8 0 3.162990 -1.011075 -0.252241 14 6 0 -0.505946 1.882787 1.279190 15 1 0 -0.783710 2.922407 1.181829 16 1 0 0.411499 1.745615 1.833617 17 6 0 0.231514 -0.944864 1.624770 18 1 0 0.849220 -0.270379 2.199665 19 1 0 0.535415 -1.976288 1.728579 --------------------------------------------------------------------- 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 3.960546 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497885 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470288 2.134010 11 O 5.400370 4.758475 3.834536 3.678694 4.589563 12 S 5.167585 4.328337 3.633001 4.020679 5.004453 13 O 5.895108 4.834590 4.162592 4.873374 6.019323 14 C 4.214784 3.777809 2.485426 1.343453 2.441203 15 H 4.874616 4.661430 3.486441 2.137661 2.702276 16 H 4.916850 4.218682 2.772678 2.142674 3.452877 17 C 3.674389 2.442282 1.343640 2.485833 3.778905 18 H 4.600119 3.453274 2.142426 2.773096 4.219088 19 H 4.047346 2.706331 2.139174 3.487496 4.664190 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457675 4.305695 2.494345 0.000000 11 O 5.332588 6.280049 5.235825 4.967580 6.190029 12 S 5.480659 5.932654 4.525032 5.630372 6.396806 13 O 6.438526 6.603896 4.750943 6.736518 7.416439 14 C 3.673686 5.301101 4.655026 2.637407 4.572050 15 H 4.043137 5.932828 5.610561 2.438327 4.764366 16 H 4.600473 5.999886 4.921993 3.718084 5.560465 17 C 4.217561 4.572957 2.639163 4.655553 5.303294 18 H 4.918564 5.560414 3.719414 4.921527 6.000936 19 H 4.880049 4.768948 2.443654 5.612628 5.937891 11 12 13 14 15 11 O 0.000000 12 S 1.407252 0.000000 13 O 2.619598 1.407866 0.000000 14 C 3.399855 4.082206 4.917398 0.000000 15 H 3.870256 4.805642 5.753718 1.080482 0.000000 16 H 3.199055 3.813128 4.418240 1.080699 1.799497 17 C 3.811957 3.386042 3.481538 2.942598 4.022768 18 H 3.646565 3.439737 3.451667 2.705527 3.727779 19 H 4.438680 3.692722 3.429203 4.022294 5.102572 16 17 18 19 16 H 0.000000 17 C 2.704568 0.000000 18 H 2.095191 1.080275 0.000000 19 H 3.725447 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): 1.5630267 0.5557834 0.5090286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095902830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.chk" B after Tr= -0.000416 -0.000018 0.000342 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035193368E-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 0.000017308 -0.000030325 -0.000011767 2 6 -0.000008038 -0.000002384 0.000032867 3 6 -0.000061307 -0.000005794 0.000095339 4 6 -0.000080738 -0.000003068 0.000044895 5 6 -0.000074256 -0.000033760 0.000017253 6 6 -0.000022354 -0.000039460 -0.000006964 7 1 0.000008456 0.000000237 -0.000001726 8 1 0.000001831 0.000002149 0.000002903 9 1 -0.000008374 -0.000004904 0.000001936 10 1 -0.000000094 -0.000005157 -0.000001656 11 8 0.000360023 0.000043564 -0.000002598 12 16 0.000371424 0.000092531 -0.000227126 13 8 -0.000213639 -0.000067207 -0.000161376 14 6 -0.000091257 0.000015639 0.000025775 15 1 -0.000008012 0.000000163 0.000000038 16 1 -0.000008832 0.000003016 0.000002895 17 6 -0.000148947 0.000030767 0.000157744 18 1 -0.000020700 0.000000391 0.000014961 19 1 -0.000012493 0.000003603 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371424 RMS 0.000093428 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041201873 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57775 # 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 -2.720715 -1.205430 -0.547232 2 6 0 -1.625203 -1.546915 0.157998 3 6 0 -0.821277 -0.550536 0.887225 4 6 0 -1.223743 0.874607 0.751658 5 6 0 -2.451695 1.156860 -0.011658 6 6 0 -3.153921 0.184750 -0.624613 7 1 0 -3.318811 -1.944942 -1.077626 8 1 0 -1.293337 -2.582659 0.229466 9 1 0 -2.761182 2.201287 -0.060743 10 1 0 -4.058601 0.395969 -1.191867 11 8 0 2.080142 1.289630 -0.868415 12 16 0 2.322002 -0.095789 -0.915734 13 8 0 3.155539 -1.020105 -0.257943 14 6 0 -0.512492 1.883996 1.280876 15 1 0 -0.790666 2.923305 1.181587 16 1 0 0.404645 1.748193 1.836132 17 6 0 0.221880 -0.943274 1.637456 18 1 0 0.836050 -0.267823 2.214996 19 1 0 0.526213 -1.974371 1.743281 --------------------------------------------------------------------- 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 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 1.088997 2.133893 3.470256 3.960485 3.392544 8 H 2.130123 1.089958 2.187467 3.497172 3.922236 9 H 3.441516 3.922666 3.497771 2.187189 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 O 5.420029 4.777980 3.858331 3.703044 4.614023 12 S 5.176494 4.340402 3.652076 4.036604 5.017436 13 O 5.886288 4.827631 4.164969 4.877226 6.020042 14 C 4.214591 3.777582 2.485408 1.343434 2.441286 15 H 4.874460 4.661228 3.486424 2.137652 2.702439 16 H 4.916522 4.218311 2.772627 2.142635 3.452923 17 C 3.674296 2.442313 1.343603 2.485791 3.778644 18 H 4.599955 3.453271 2.142344 2.772951 4.218647 19 H 4.047254 2.706369 2.139129 3.487455 4.663943 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.354962 6.297215 5.251697 4.992182 6.211877 12 S 5.490828 5.938379 4.535051 5.643255 6.405480 13 O 6.433927 6.591237 4.740426 6.739721 7.410890 14 C 3.673619 5.300822 4.654695 2.637655 4.572042 15 H 4.043144 5.932570 5.610245 2.438776 4.764463 16 H 4.600327 5.999446 4.921462 3.718318 5.560382 17 C 4.217278 4.572909 2.639299 4.655191 5.302939 18 H 4.918137 5.560302 3.719554 4.920932 6.000412 19 H 4.879766 4.768919 2.443852 5.612272 5.937519 11 12 13 14 15 11 O 0.000000 12 S 1.407167 0.000000 13 O 2.619929 1.407776 0.000000 14 C 3.419719 4.096218 4.925060 0.000000 15 H 3.887537 4.816885 5.761533 1.080464 0.000000 16 H 3.214366 3.827439 4.429000 1.080691 1.799468 17 C 3.836456 3.412847 3.493536 2.942772 4.022872 18 H 3.671628 3.469743 3.472950 2.705822 3.727927 19 H 4.459748 3.718103 3.439313 4.022403 5.102637 16 17 18 19 16 H 0.000000 17 C 2.704971 0.000000 18 H 2.096180 1.080273 0.000000 19 H 3.725706 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): 1.5557446 0.5534431 0.5072772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561892482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458392616E-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 0.000015973 -0.000029936 -0.000008695 2 6 -0.000007456 -0.000003124 0.000032132 3 6 -0.000055529 -0.000006139 0.000089277 4 6 -0.000073717 -0.000003297 0.000039566 5 6 -0.000068793 -0.000032690 0.000014818 6 6 -0.000021193 -0.000038677 -0.000005678 7 1 0.000007866 0.000000100 -0.000001240 8 1 0.000001697 0.000002002 0.000002907 9 1 -0.000007734 -0.000004726 0.000001625 10 1 -0.000000130 -0.000005035 -0.000001389 11 8 0.000347905 0.000033601 0.000005381 12 16 0.000343215 0.000092193 -0.000198850 13 8 -0.000213286 -0.000054783 -0.000163846 14 6 -0.000082396 0.000014311 0.000018176 15 1 -0.000007164 -0.000000038 -0.000000582 16 1 -0.000007978 0.000002843 0.000002104 17 6 -0.000139850 0.000029532 0.000145332 18 1 -0.000019585 0.000000282 0.000013521 19 1 -0.000011845 0.000003580 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347905 RMS 0.000088054 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044760164 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84700 # 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 -2.719818 -1.207844 -0.548049 2 6 0 -1.625847 -1.547638 0.160373 3 6 0 -0.826606 -0.550212 0.893322 4 6 0 -1.229426 0.874526 0.754591 5 6 0 -2.456852 1.154690 -0.010374 6 6 0 -3.155874 0.181477 -0.625236 7 1 0 -3.314575 -1.948083 -1.081143 8 1 0 -1.291884 -2.582711 0.231895 9 1 0 -2.768530 2.198461 -0.059189 10 1 0 -4.060028 0.391114 -1.193916 11 8 0 2.099772 1.295184 -0.868062 12 16 0 2.329963 -0.091860 -0.923127 13 8 0 3.147657 -1.029204 -0.264069 14 6 0 -0.518774 1.885204 1.282103 15 1 0 -0.797316 2.924200 1.180782 16 1 0 0.398122 1.750805 1.838084 17 6 0 0.212385 -0.941654 1.649925 18 1 0 0.823030 -0.265208 2.230028 19 1 0 0.517118 -1.972423 1.757841 --------------------------------------------------------------------- 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 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187208 1.090405 10 H 2.184028 3.393833 3.962030 3.470256 2.134009 11 O 5.440221 4.797870 3.882222 3.727401 4.638771 12 S 5.185208 4.352206 3.670627 4.051899 5.029970 13 O 5.877058 4.820297 4.166984 4.880647 6.020322 14 C 4.214380 3.777340 2.485390 1.343415 2.441371 15 H 4.874286 4.661012 3.486407 2.137644 2.702606 16 H 4.916175 4.217925 2.772582 2.142600 3.452973 17 C 3.674202 2.442351 1.343568 2.485750 3.778369 18 H 4.599788 3.453273 2.142267 2.772812 4.218192 19 H 4.047155 2.706408 2.139082 3.487413 4.663681 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377836 6.315009 5.267951 5.017027 6.234314 12 S 5.500714 5.944017 4.544908 5.655669 6.413936 13 O 6.428895 6.578175 4.729576 6.742482 7.404907 14 C 3.673544 5.300521 4.654342 2.637915 4.572030 15 H 4.043146 5.932288 5.609907 2.439244 4.764558 16 H 4.600176 5.998981 4.920907 3.718565 5.560296 17 C 4.216983 4.572863 2.639451 4.654809 5.302567 18 H 4.917696 5.560188 3.719707 4.920313 5.999868 19 H 4.879468 4.768888 2.444064 5.611894 5.937125 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620239 1.407692 0.000000 14 C 3.439202 4.109394 4.932254 0.000000 15 H 3.904431 4.827310 5.768866 1.080446 0.000000 16 H 3.228998 3.840795 4.439306 1.080683 1.799437 17 C 3.860821 3.439024 3.505262 2.942960 4.022986 18 H 3.696357 3.499040 3.494009 2.706155 3.728105 19 H 4.480783 3.743062 3.449277 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705408 0.000000 18 H 2.097254 1.080271 0.000000 19 H 3.725993 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): 1.5487329 0.5511813 0.5055500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0097522230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_irc.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856083356E-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 0.000014645 -0.000029524 -0.000005771 2 6 -0.000006642 -0.000003709 0.000031171 3 6 -0.000049895 -0.000006014 0.000082850 4 6 -0.000067123 -0.000003225 0.000034482 5 6 -0.000063769 -0.000031598 0.000012573 6 6 -0.000020244 -0.000037996 -0.000004343 7 1 0.000007268 -0.000000060 -0.000000786 8 1 0.000001596 0.000001891 0.000002878 9 1 -0.000007149 -0.000004565 0.000001342 10 1 -0.000000187 -0.000004936 -0.000001115 11 8 0.000336234 0.000022066 0.000013102 12 16 0.000315259 0.000092013 -0.000170940 13 8 -0.000212428 -0.000042661 -0.000166079 14 6 -0.000074530 0.000013263 0.000011372 15 1 -0.000006439 -0.000000216 -0.000001103 16 1 -0.000007225 0.000002705 0.000001386 17 6 -0.000129929 0.000028717 0.000132675 18 1 -0.000018356 0.000000247 0.000012084 19 1 -0.000011085 0.000003602 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336234 RMS 0.000082920 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048829420 at pt 381 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11624 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -0.00956 -12.11624 2 -0.00952 -11.84700 3 -0.00948 -11.57775 4 -0.00943 -11.30850 5 -0.00938 -11.03925 6 -0.00933 -10.77000 7 -0.00928 -10.50075 8 -0.00922 -10.23150 9 -0.00917 -9.96225 10 -0.00910 -9.69300 11 -0.00904 -9.42376 12 -0.00897 -9.15451 13 -0.00890 -8.88526 14 -0.00882 -8.61601 15 -0.00874 -8.34676 16 -0.00865 -8.07750 17 -0.00856 -7.80824 18 -0.00846 -7.53897 19 -0.00835 -7.26971 20 -0.00823 -7.00044 21 -0.00811 -6.73117 22 -0.00798 -6.46189 23 -0.00784 -6.19262 24 -0.00768 -5.92335 25 -0.00752 -5.65408 26 -0.00734 -5.38482 27 -0.00716 -5.11555 28 -0.00695 -4.84628 29 -0.00673 -4.57702 30 -0.00649 -4.30776 31 -0.00623 -4.03849 32 -0.00595 -3.76923 33 -0.00564 -3.49998 34 -0.00531 -3.23072 35 -0.00494 -2.96147 36 -0.00454 -2.69222 37 -0.00411 -2.42298 38 -0.00365 -2.15374 39 -0.00315 -1.88450 40 -0.00262 -1.61526 41 -0.00207 -1.34603 42 -0.00151 -1.07680 43 -0.00098 -0.80757 44 -0.00050 -0.53836 45 -0.00015 -0.26919 46 0.00000 0.00000 47 -0.00020 0.26919 48 -0.00092 0.53832 49 -0.00238 0.80751 50 -0.00479 1.07673 51 -0.00830 1.34596 52 -0.01287 1.61520 53 -0.01835 1.88445 54 -0.02447 2.15370 55 -0.03091 2.42295 56 -0.03735 2.69218 57 -0.04347 2.96139 58 -0.04899 3.23052 59 -0.05368 3.49943 60 -0.05742 3.76790 61 -0.06031 4.03596 62 -0.06253 4.30413 63 -0.06426 4.57235 64 -0.06563 4.84060 65 -0.06674 5.10916 66 -0.06767 5.37797 67 -0.06845 5.64689 68 -0.06911 5.91580 69 -0.06967 6.18465 70 -0.07015 6.45346 71 -0.07056 6.72230 72 -0.07092 6.99121 73 -0.07125 7.26021 74 -0.07156 7.52930 75 -0.07183 7.79843 76 -0.07210 8.06760 77 -0.07234 8.33679 78 -0.07257 8.60598 79 -0.07278 8.87519 80 -0.07299 9.14441 81 -0.07318 9.41364 82 -0.07336 9.68287 83 -0.07353 9.95212 84 -0.07370 10.22137 85 -0.07385 10.49062 86 -0.07400 10.75988 87 -0.07414 11.02915 88 -0.07426 11.29841 89 -0.07439 11.56768 90 -0.07450 11.83695 91 -0.07460 12.10622 92 -0.07470 12.37549 93 -0.07479 12.64476 94 -0.07487 12.91403 95 -0.07494 13.18330 96 -0.07500 13.45257 97 -0.07506 13.72184 98 -0.07510 13.99111 99 -0.07514 14.26038 -------------------------------------------------------------------------- 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 -2.719818 -1.207844 -0.548049 2 6 0 -1.625847 -1.547638 0.160373 3 6 0 -0.826606 -0.550212 0.893322 4 6 0 -1.229426 0.874526 0.754591 5 6 0 -2.456852 1.154690 -0.010374 6 6 0 -3.155874 0.181477 -0.625236 7 1 0 -3.314575 -1.948083 -1.081143 8 1 0 -1.291884 -2.582711 0.231895 9 1 0 -2.768530 2.198461 -0.059189 10 1 0 -4.060028 0.391114 -1.193916 11 8 0 2.099772 1.295184 -0.868062 12 16 0 2.329963 -0.091860 -0.923127 13 8 0 3.147657 -1.029204 -0.264069 14 6 0 -0.518774 1.885204 1.282103 15 1 0 -0.797316 2.924200 1.180782 16 1 0 0.398122 1.750805 1.838084 17 6 0 0.212385 -0.941654 1.649925 18 1 0 0.823030 -0.265208 2.230028 19 1 0 0.517118 -1.972423 1.757841 --------------------------------------------------------------------- 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 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187208 1.090405 10 H 2.184028 3.393833 3.962030 3.470256 2.134009 11 O 5.440221 4.797870 3.882222 3.727401 4.638771 12 S 5.185208 4.352206 3.670627 4.051899 5.029970 13 O 5.877058 4.820297 4.166984 4.880647 6.020322 14 C 4.214380 3.777340 2.485390 1.343415 2.441371 15 H 4.874286 4.661012 3.486407 2.137644 2.702606 16 H 4.916175 4.217925 2.772582 2.142600 3.452973 17 C 3.674202 2.442351 1.343568 2.485750 3.778369 18 H 4.599788 3.453273 2.142267 2.772812 4.218192 19 H 4.047155 2.706408 2.139082 3.487413 4.663681 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377836 6.315009 5.267951 5.017027 6.234314 12 S 5.500714 5.944017 4.544908 5.655669 6.413936 13 O 6.428895 6.578175 4.729576 6.742482 7.404907 14 C 3.673544 5.300521 4.654342 2.637915 4.572030 15 H 4.043146 5.932288 5.609907 2.439244 4.764558 16 H 4.600176 5.998981 4.920907 3.718565 5.560296 17 C 4.216983 4.572863 2.639451 4.654809 5.302567 18 H 4.917696 5.560188 3.719707 4.920313 5.999868 19 H 4.879468 4.768888 2.444064 5.611894 5.937125 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620239 1.407692 0.000000 14 C 3.439202 4.109394 4.932254 0.000000 15 H 3.904431 4.827310 5.768866 1.080446 0.000000 16 H 3.228998 3.840795 4.439306 1.080683 1.799437 17 C 3.860821 3.439024 3.505262 2.942960 4.022986 18 H 3.696357 3.499040 3.494009 2.706155 3.728105 19 H 4.480783 3.743062 3.449277 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705408 0.000000 18 H 2.097254 1.080271 0.000000 19 H 3.725993 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): 1.5487329 0.5511813 0.5055500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930883 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847519 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849363 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.570559 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854291 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330062 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389943 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837126 Mulliken charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069117 4 C 0.031959 5 C -0.149572 6 C -0.155893 7 H 0.145166 8 H 0.152481 9 H 0.150637 10 H 0.148142 11 O -0.570559 12 S 1.145709 13 O -0.576602 14 C -0.330062 15 H 0.157203 16 H 0.159004 17 C -0.389943 18 H 0.161988 19 H 0.162874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035654 3 C 0.069117 4 C 0.031959 5 C 0.001065 6 C -0.007751 11 O -0.570559 12 S 1.145709 13 O -0.576602 14 C -0.013855 17 C -0.065081 APT charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069117 4 C 0.031959 5 C -0.149572 6 C -0.155893 7 H 0.145166 8 H 0.152481 9 H 0.150637 10 H 0.148142 11 O -0.570559 12 S 1.145709 13 O -0.576602 14 C -0.330062 15 H 0.157203 16 H 0.159004 17 C -0.389943 18 H 0.161988 19 H 0.162874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035654 3 C 0.069117 4 C 0.031959 5 C 0.001065 6 C -0.007751 11 O -0.570559 12 S 1.145709 13 O -0.576602 14 C -0.013855 17 C -0.065081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1787 Y= 0.1587 Z= -1.4936 Tot= 1.9093 N-N= 3.220097522230D+02 E-N=-5.727554899553D+02 KE=-3.406295811384D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 -13.842 114.522 39.661 -1.432 43.581 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 11 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:41:41 2017.