Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7252. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_exo_IRC.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.04282 1.76573 0.85104 C -0.88543 0.81548 0.51376 C -0.58468 -0.60641 0.64636 C 0.63151 -1.04436 1.10574 H -2.32784 2.26489 -0.24814 H 0.86718 1.59273 1.53323 C -2.13044 1.19739 -0.14347 C -1.56565 -1.55529 0.12465 H 1.24712 -0.46877 1.78918 C -2.71875 -1.13958 -0.45114 C -3.01057 0.2716 -0.59299 H -1.33706 -2.61443 0.23616 H -3.45784 -1.84893 -0.824 H -3.94754 0.55298 -1.06832 O 1.45941 1.1865 -0.55392 H -0.06668 2.80522 0.56462 H 0.88953 -2.09557 1.12561 S 1.984 -0.16858 -0.60367 O 3.25513 -0.65127 -0.16773 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 = 150 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 0.042820 1.765726 0.851040 2 6 0 -0.885427 0.815483 0.513755 3 6 0 -0.584680 -0.606409 0.646358 4 6 0 0.631507 -1.044362 1.105736 5 1 0 -2.327840 2.264892 -0.248137 6 1 0 0.867177 1.592726 1.533230 7 6 0 -2.130437 1.197385 -0.143468 8 6 0 -1.565646 -1.555287 0.124650 9 1 0 1.247121 -0.468773 1.789178 10 6 0 -2.718753 -1.139578 -0.451143 11 6 0 -3.010574 0.271603 -0.592988 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 -3.947544 0.552975 -1.068324 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 16 0 1.984000 -0.168582 -0.603672 19 8 0 3.255128 -0.651268 -0.167730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370535 0.000000 3 C 2.462250 1.459387 0.000000 4 C 2.882363 2.471953 1.371839 0.000000 5 H 2.660336 2.182160 3.476075 4.641322 0.000000 6 H 1.083917 2.171418 2.780400 2.681888 3.719302 7 C 2.456645 1.458712 2.503370 3.770182 1.090640 8 C 3.760842 2.496928 1.461110 2.459889 3.913269 9 H 2.706184 2.797102 2.163441 1.085070 4.940033 10 C 4.214589 2.848574 2.458261 3.695562 3.432847 11 C 3.693350 2.457018 2.862140 4.228733 2.135006 12 H 4.633351 3.470642 2.183231 2.663934 5.002399 13 H 5.303406 3.937765 3.458446 4.592815 4.304889 14 H 4.591049 3.456652 3.948818 5.314671 2.495357 15 O 2.077534 2.603044 2.972117 2.901141 3.949643 16 H 1.083781 2.152208 3.451701 3.949630 2.462798 17 H 3.962562 3.463965 2.149551 1.082592 5.590372 18 S 3.102566 3.232745 2.890049 2.349107 4.963886 19 O 4.147129 4.445219 3.925414 2.942724 6.299205 6 7 8 9 10 6 H 0.000000 7 C 3.457355 0.000000 8 C 4.220511 2.822779 0.000000 9 H 2.111787 4.233096 3.444245 0.000000 10 C 4.925659 2.429439 1.354255 4.604039 0.000000 11 C 4.615530 1.354172 2.437283 4.934657 1.448003 12 H 4.923540 3.911971 1.089255 3.700502 2.134633 13 H 6.008935 3.391927 2.136949 5.556093 1.090161 14 H 5.570521 2.138341 3.397263 6.016131 2.180728 15 O 2.207254 3.613250 4.138694 2.876649 4.783117 16 H 1.811200 2.710281 4.631902 3.734256 4.860732 17 H 3.710817 4.644814 2.705866 1.792946 4.052131 18 S 2.985942 4.359615 3.879870 2.521673 4.804371 19 O 3.692030 5.694069 4.913512 2.809784 6.000502 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179469 2.491510 0.000000 14 H 1.087671 4.306829 2.463467 0.000000 15 O 4.562816 4.784508 5.784986 5.468188 0.000000 16 H 4.052875 5.576237 5.923628 4.774958 2.490052 17 H 4.875232 2.453170 4.770891 5.935099 3.730623 18 S 5.013945 4.209149 5.699624 5.993310 1.453930 19 O 6.347563 5.010521 6.850474 7.357972 2.598296 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 S 3.796540 2.810972 0.000000 19 O 4.849544 3.058560 1.427865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113332 0.6908228 0.5919173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132797708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777743803E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-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 4.089197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543435 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856676 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821427 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055115 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221128 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638792 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852235 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823312 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633156 Mulliken charges: 1 1 C -0.089197 2 C -0.142518 3 C 0.204490 4 C -0.543435 5 H 0.143324 6 H 0.147594 7 C -0.069793 8 C -0.259781 9 H 0.178573 10 C -0.055115 11 C -0.221128 12 H 0.160585 13 H 0.141274 14 H 0.154485 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 S 1.198139 19 O -0.633156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206161 2 C -0.142518 3 C 0.204490 4 C -0.188174 7 C 0.073531 8 C -0.099197 10 C 0.086159 11 C -0.066643 15 O -0.638792 18 S 1.198139 19 O -0.633156 APT charges: 1 1 C -0.089197 2 C -0.142518 3 C 0.204490 4 C -0.543435 5 H 0.143324 6 H 0.147594 7 C -0.069793 8 C -0.259781 9 H 0.178573 10 C -0.055115 11 C -0.221128 12 H 0.160585 13 H 0.141274 14 H 0.154485 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 S 1.198139 19 O -0.633156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206161 2 C -0.142518 3 C 0.204490 4 C -0.188174 7 C 0.073531 8 C -0.099197 10 C 0.086159 11 C -0.066643 15 O -0.638792 18 S 1.198139 19 O -0.633156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132797708D+02 E-N=-6.031433411755D+02 KE=-3.430468215101D+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 0.000000567 -0.000000301 0.000000422 2 6 0.000000685 0.000000160 0.000000404 3 6 -0.000004951 0.000000069 -0.000002346 4 6 0.000010195 -0.000000195 0.000002575 5 1 0.000000032 -0.000000222 0.000000145 6 1 -0.000000563 0.000000616 -0.000000916 7 6 0.000000058 0.000001334 0.000000263 8 6 0.000000605 0.000000439 -0.000000150 9 1 -0.000000657 0.000000445 0.000002268 10 6 -0.000000295 -0.000000256 -0.000000005 11 6 -0.000000390 -0.000000207 -0.000000716 12 1 -0.000000033 0.000000085 -0.000000057 13 1 -0.000000033 -0.000000024 -0.000000028 14 1 0.000000359 -0.000000153 0.000000204 15 8 -0.000002276 0.000000119 0.000004164 16 1 0.000000873 -0.000000846 -0.000000499 17 1 0.000000229 -0.000000604 -0.000000204 18 16 0.000002099 0.000001262 -0.000012003 19 8 -0.000006504 -0.000001721 0.000006480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012003 RMS 0.000002698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021112 1.772335 0.884811 2 6 0 -0.934265 0.819750 0.535295 3 6 0 -0.632068 -0.606604 0.667667 4 6 0 0.573363 -1.047303 1.138194 5 1 0 -2.378085 2.266454 -0.230930 6 1 0 0.820856 1.595888 1.544108 7 6 0 -2.180803 1.198896 -0.125898 8 6 0 -1.614138 -1.555135 0.141624 9 1 0 1.201605 -0.464671 1.803862 10 6 0 -2.765964 -1.139719 -0.433616 11 6 0 -3.058491 0.273219 -0.575761 12 1 0 -1.384863 -2.614254 0.252868 13 1 0 -3.505573 -1.848085 -0.807157 14 1 0 -3.995355 0.552745 -1.052569 15 8 0 1.424277 1.184647 -0.548271 16 1 0 -0.134862 2.813600 0.607967 17 1 0 0.834393 -2.097587 1.157523 18 16 0 1.942567 -0.165603 -0.591505 19 8 0 3.208606 -0.652995 -0.150542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365074 0.000000 3 C 2.465719 1.464012 0.000000 4 C 2.892743 2.474332 1.366996 0.000000 5 H 2.654120 2.182812 3.480017 4.643979 0.000000 6 H 1.083843 2.168074 2.780308 2.685607 3.719360 7 C 2.452474 1.461090 2.507619 3.772104 1.090703 8 C 3.763258 2.501456 1.463179 2.456869 3.914966 9 H 2.709961 2.796595 2.161814 1.085017 4.941013 10 C 4.213374 2.851916 2.459786 3.691914 3.434174 11 C 3.688671 2.458755 2.864914 4.227504 2.134209 12 H 4.636952 3.474936 2.183899 2.659659 5.004184 13 H 5.302043 3.940957 3.460262 4.589484 4.304962 14 H 4.586441 3.458738 3.951582 5.313453 2.495486 15 O 2.118550 2.621066 2.985908 2.924008 3.965976 16 H 1.083428 2.149364 3.456671 3.960972 2.456658 17 H 3.972726 3.467877 2.147905 1.082407 5.593985 18 S 3.129081 3.242956 2.899783 2.375704 4.971212 19 O 4.169563 4.450026 3.927136 2.959868 6.304027 6 7 8 9 10 6 H 0.000000 7 C 3.457814 0.000000 8 C 4.221979 2.824423 0.000000 9 H 2.111480 4.234633 3.446818 0.000000 10 C 4.925466 2.430272 1.352839 4.604737 0.000000 11 C 4.614394 1.352624 2.437966 4.935130 1.449887 12 H 4.925220 3.913706 1.089346 3.703526 2.133765 13 H 6.008942 3.391640 2.136242 5.557767 1.090108 14 H 5.570167 2.137482 3.396976 6.016870 2.181499 15 O 2.216142 3.629766 4.149015 2.881382 4.793115 16 H 1.809027 2.707712 4.635902 3.736760 4.861721 17 H 3.713677 4.648158 2.705847 1.794161 4.051148 18 S 2.986960 4.368160 3.888242 2.525123 4.810831 19 O 3.691973 5.698757 4.915086 2.807706 6.001042 11 12 13 14 15 11 C 0.000000 12 H 3.438772 0.000000 13 H 2.180219 2.491602 0.000000 14 H 1.087747 4.306821 2.462538 0.000000 15 O 4.574568 4.792154 5.793782 5.479601 0.000000 16 H 4.049983 5.581236 5.924152 4.772028 2.534026 17 H 4.876427 2.451620 4.770484 5.935927 3.745765 18 S 5.020299 4.216710 5.706091 5.998960 1.446952 19 O 6.349424 5.010911 6.851246 7.359654 2.592093 16 17 18 19 16 H 0.000000 17 H 5.035993 0.000000 18 S 3.824931 2.831909 0.000000 19 O 4.875592 3.071607 1.426483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973854 0.6881643 0.5904970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9600274631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_exo_IRC.chk" B after Tr= -0.090162 0.002154 0.034681 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387184575021E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000920653 0.000625557 0.001406820 2 6 -0.000484145 -0.000071555 0.000209841 3 6 -0.000392498 0.000072859 0.000133412 4 6 -0.000558299 -0.000327545 0.001383983 5 1 -0.000022565 0.000002114 -0.000011609 6 1 -0.000164903 0.000090342 -0.000073079 7 6 -0.000124986 0.000082906 0.000060021 8 6 0.000056093 -0.000053247 -0.000016261 9 1 -0.000081557 -0.000061456 -0.000017337 10 6 -0.000078232 0.000008728 -0.000123934 11 6 -0.000090601 -0.000129911 -0.000126315 12 1 -0.000000621 -0.000007176 -0.000016575 13 1 0.000001554 -0.000001297 -0.000015664 14 1 0.000001575 -0.000012254 -0.000024670 15 8 0.001258107 0.000166757 -0.001503021 16 1 -0.000206277 0.000049054 0.000265707 17 1 -0.000087893 -0.000033978 0.000156357 18 16 0.001741227 0.000020921 -0.001578737 19 8 0.000154674 -0.000420817 -0.000108940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741227 RMS 0.000528449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.071010477 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 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 -0.036341 1.777458 0.900055 2 6 0 -0.936512 0.822327 0.538785 3 6 0 -0.632836 -0.607409 0.670745 4 6 0 0.563119 -1.050546 1.152985 5 1 0 -2.381291 2.266694 -0.231605 6 1 0 0.819715 1.598997 1.539531 7 6 0 -2.183871 1.199176 -0.125970 8 6 0 -1.614975 -1.555853 0.140553 9 1 0 1.201266 -0.462244 1.803357 10 6 0 -2.765806 -1.140821 -0.434700 11 6 0 -3.059109 0.273272 -0.576995 12 1 0 -1.384847 -2.614935 0.251058 13 1 0 -3.505344 -1.848599 -0.809348 14 1 0 -3.995478 0.551280 -1.055812 15 8 0 1.436161 1.183137 -0.560853 16 1 0 -0.157374 2.820869 0.635613 17 1 0 0.825246 -2.100340 1.174072 18 16 0 1.949401 -0.164023 -0.598146 19 8 0 3.209991 -0.656748 -0.151515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361287 0.000000 3 C 2.469004 1.467575 0.000000 4 C 2.901885 2.476649 1.363537 0.000000 5 H 2.649301 2.183365 3.483073 4.646582 0.000000 6 H 1.083333 2.165421 2.780813 2.689859 3.718761 7 C 2.449290 1.462811 2.510819 3.773980 1.090747 8 C 3.765620 2.504923 1.464667 2.454475 3.916326 9 H 2.713649 2.796312 2.160512 1.084581 4.941951 10 C 4.212827 2.854459 2.460914 3.689259 3.435150 11 C 3.685293 2.460049 2.866925 4.226803 2.133650 12 H 4.640343 3.478298 2.184450 2.656192 5.005613 13 H 5.301352 3.943375 3.461580 4.586941 4.304988 14 H 4.582979 3.460271 3.953596 5.312762 2.495509 15 O 2.157715 2.639880 3.000606 2.947675 3.981889 16 H 1.083182 2.147231 3.461269 3.971730 2.450506 17 H 3.981801 3.471219 2.146668 1.082230 5.597213 18 S 3.155491 3.254841 2.911120 2.402948 4.979722 19 O 4.191638 4.456194 3.930123 2.977034 6.309942 6 7 8 9 10 6 H 0.000000 7 C 3.457641 0.000000 8 C 4.223498 2.825750 0.000000 9 H 2.112794 4.235772 3.448494 0.000000 10 C 4.925460 2.430956 1.351880 4.605109 0.000000 11 C 4.613297 1.351578 2.438463 4.935368 1.451184 12 H 4.927219 3.915103 1.089414 3.705630 2.133149 13 H 6.009101 3.391494 2.135769 5.558811 1.090058 14 H 5.569525 2.136890 3.396777 6.017327 2.181990 15 O 2.228130 3.646095 4.159744 2.889973 4.803460 16 H 1.806860 2.704918 4.639545 3.740101 4.862558 17 H 3.717350 4.650989 2.705421 1.794645 4.050244 18 S 2.992339 4.377807 3.897132 2.532954 4.818094 19 O 3.696139 5.704284 4.916705 2.809686 6.002056 11 12 13 14 15 11 C 0.000000 12 H 3.439559 0.000000 13 H 2.180700 2.491634 0.000000 14 H 1.087815 4.306764 2.461787 0.000000 15 O 4.586455 4.800275 5.802727 5.490622 0.000000 16 H 4.047312 5.585923 5.924588 4.768961 2.579351 17 H 4.877344 2.449750 4.769836 5.936569 3.763563 18 S 5.027608 4.224373 5.712849 6.005223 1.442098 19 O 6.351975 5.010898 6.851933 7.361784 2.588283 16 17 18 19 16 H 0.000000 17 H 5.047156 0.000000 18 S 3.856195 2.855487 0.000000 19 O 4.904339 3.086770 1.425253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829195 0.6852690 0.5889491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5777251652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422909732515E-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=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-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 -0.001748582 0.000803276 0.002083575 2 6 -0.000534540 0.000120154 0.000423004 3 6 -0.000353623 0.000025785 0.000338480 4 6 -0.001163005 -0.000416847 0.002059946 5 1 -0.000038661 0.000001829 -0.000009252 6 1 -0.000130177 0.000087329 -0.000062650 7 6 -0.000333011 0.000067015 0.000062896 8 6 -0.000022203 -0.000080393 -0.000084585 9 1 -0.000065494 -0.000028200 -0.000001084 10 6 -0.000042765 -0.000073912 -0.000187553 11 6 -0.000119064 -0.000100212 -0.000188802 12 1 0.000000603 -0.000007792 -0.000022978 13 1 0.000004332 -0.000005127 -0.000028200 14 1 0.000001119 -0.000018503 -0.000039010 15 8 0.002052453 -0.000005315 -0.002299788 16 1 -0.000285388 0.000048009 0.000369071 17 1 -0.000125326 -0.000038301 0.000224684 18 16 0.002647090 0.000337153 -0.002449292 19 8 0.000256240 -0.000715946 -0.000188463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647090 RMS 0.000820036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038907620 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.53837 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051054 1.782289 0.915059 2 6 0 -0.939202 0.824652 0.542408 3 6 0 -0.634025 -0.607932 0.673889 4 6 0 0.553005 -1.053291 1.167850 5 1 0 -2.384808 2.266813 -0.231970 6 1 0 0.817458 1.602494 1.536429 7 6 0 -2.187107 1.199369 -0.125742 8 6 0 -1.615779 -1.556437 0.139580 9 1 0 1.199888 -0.459975 1.804217 10 6 0 -2.765687 -1.141880 -0.436001 11 6 0 -3.059849 0.273130 -0.578335 12 1 0 -1.384685 -2.615460 0.249192 13 1 0 -3.504855 -1.849251 -0.812006 14 1 0 -3.995569 0.549743 -1.059363 15 8 0 1.447838 1.182129 -0.573410 16 1 0 -0.180374 2.827761 0.663905 17 1 0 0.815380 -2.102796 1.191773 18 16 0 1.956549 -0.162527 -0.604935 19 8 0 3.211547 -0.660933 -0.152560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358214 0.000000 3 C 2.472078 1.470618 0.000000 4 C 2.910206 2.478816 1.360655 0.000000 5 H 2.645156 2.183865 3.485682 4.649014 0.000000 6 H 1.082931 2.163093 2.781503 2.694249 3.717938 7 C 2.446587 1.464276 2.513526 3.775722 1.090782 8 C 3.767867 2.507910 1.465944 2.452371 3.917486 9 H 2.717205 2.796093 2.159344 1.084179 4.942821 10 C 4.212525 2.856673 2.461898 3.686991 3.435970 11 C 3.682477 2.461175 2.868616 4.226260 2.133172 12 H 4.643506 3.481207 2.184955 2.653102 5.006831 13 H 5.300904 3.945475 3.462720 4.584716 4.304989 14 H 4.580034 3.461593 3.955295 5.312224 2.495488 15 O 2.195998 2.659098 3.015663 2.971501 3.997786 16 H 1.082965 2.145467 3.465528 3.981754 2.444746 17 H 3.990133 3.474217 2.145599 1.082069 5.600154 18 S 3.181691 3.267460 2.923157 2.430260 4.988805 19 O 4.213514 4.463033 3.933732 2.994207 6.316422 6 7 8 9 10 6 H 0.000000 7 C 3.457273 0.000000 8 C 4.225006 2.826885 0.000000 9 H 2.114650 4.236732 3.449816 0.000000 10 C 4.925546 2.431556 1.351088 4.605362 0.000000 11 C 4.612261 1.350717 2.438864 4.935520 1.452255 12 H 4.929255 3.916297 1.089472 3.707322 2.132626 13 H 6.009333 3.391387 2.135384 5.559615 1.090010 14 H 5.568811 2.136398 3.396595 6.017674 2.182379 15 O 2.241764 3.662448 4.170594 2.900189 4.813906 16 H 1.805061 2.702255 4.642898 3.743614 4.863300 17 H 3.721286 4.653501 2.704839 1.794936 4.049327 18 S 2.999712 4.387969 3.906254 2.542641 4.825679 19 O 3.702357 5.710246 4.918369 2.813562 6.003247 11 12 13 14 15 11 C 0.000000 12 H 3.440194 0.000000 13 H 2.181086 2.491655 0.000000 14 H 1.087876 4.306686 2.461129 0.000000 15 O 4.598428 4.808487 5.811658 5.501522 0.000000 16 H 4.044833 5.590260 5.924942 4.765998 2.624905 17 H 4.878084 2.447768 4.769051 5.937071 3.782408 18 S 5.035350 4.232051 5.719690 6.011784 1.438013 19 O 6.354854 5.010681 6.852520 7.364139 2.585471 16 17 18 19 16 H 0.000000 17 H 5.057723 0.000000 18 S 3.888215 2.880116 0.000000 19 O 4.933835 3.102872 1.424103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684952 0.6822695 0.5873515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1878798320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470591391525E-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 -0.002116317 0.000856581 0.002420723 2 6 -0.000627459 0.000191538 0.000556700 3 6 -0.000396788 0.000034135 0.000456573 4 6 -0.001455760 -0.000391052 0.002442697 5 1 -0.000051391 0.000000171 -0.000003809 6 1 -0.000128712 0.000088763 -0.000041883 7 6 -0.000471607 0.000047971 0.000109941 8 6 -0.000058424 -0.000075361 -0.000106624 9 1 -0.000072201 -0.000012376 0.000022597 10 6 -0.000030429 -0.000112740 -0.000254382 11 6 -0.000153953 -0.000113772 -0.000238862 12 1 0.000003089 -0.000006195 -0.000027135 13 1 0.000009165 -0.000008906 -0.000040700 14 1 0.000001346 -0.000022840 -0.000050552 15 8 0.002433442 0.000011104 -0.002717954 16 1 -0.000329376 0.000044321 0.000427532 17 1 -0.000152024 -0.000034699 0.000272801 18 16 0.003259546 0.000467845 -0.002993298 19 8 0.000337853 -0.000964488 -0.000234366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259546 RMS 0.000986684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021736029 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80758 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065223 1.786734 0.929776 2 6 0 -0.942377 0.826753 0.546214 3 6 0 -0.635647 -0.608169 0.677164 4 6 0 0.543033 -1.055392 1.182777 5 1 0 -2.388762 2.266800 -0.231863 6 1 0 0.814074 1.606149 1.534917 7 6 0 -2.190594 1.199462 -0.125157 8 6 0 -1.616557 -1.556875 0.138709 9 1 0 1.197443 -0.457600 1.806449 10 6 0 -2.765576 -1.142921 -0.437574 11 6 0 -3.060735 0.272784 -0.579793 12 1 0 -1.384355 -2.615811 0.247296 13 1 0 -3.504035 -1.850074 -0.815245 14 1 0 -3.995655 0.548105 -1.063235 15 8 0 1.459314 1.181600 -0.585879 16 1 0 -0.203391 2.834097 0.692377 17 1 0 0.805003 -2.104749 1.210504 18 16 0 1.964049 -0.161068 -0.611916 19 8 0 3.213224 -0.665657 -0.153656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355759 0.000000 3 C 2.474824 1.473171 0.000000 4 C 2.917476 2.480751 1.358286 0.000000 5 H 2.641724 2.184301 3.487863 4.651192 0.000000 6 H 1.082575 2.161044 2.782200 2.698382 3.717005 7 C 2.444376 1.465502 2.515772 3.777271 1.090810 8 C 3.769900 2.510431 1.467025 2.450590 3.918433 9 H 2.720278 2.795815 2.158281 1.083778 4.943474 10 C 4.212414 2.858585 2.462762 3.685118 3.436640 11 C 3.680208 2.462156 2.870029 4.225855 2.132768 12 H 4.646320 3.483668 2.185401 2.650444 5.007826 13 H 5.300650 3.947286 3.463706 4.582834 4.304975 14 H 4.577618 3.462727 3.956717 5.311823 2.495434 15 O 2.233296 2.678744 3.031074 2.995305 4.013811 16 H 1.082783 2.144037 3.469333 3.990710 2.439651 17 H 3.997467 3.476826 2.144686 1.081918 5.602767 18 S 3.207599 3.280910 2.935991 2.457647 4.998595 19 O 4.235122 4.470585 3.937941 3.011290 6.323581 6 7 8 9 10 6 H 0.000000 7 C 3.456771 0.000000 8 C 4.226356 2.827815 0.000000 9 H 2.116545 4.237423 3.450849 0.000000 10 C 4.925647 2.432070 1.350446 4.605521 0.000000 11 C 4.611290 1.350026 2.439170 4.935554 1.453123 12 H 4.931126 3.917276 1.089520 3.708707 2.132188 13 H 6.009559 3.391315 2.135080 5.560230 1.089964 14 H 5.568064 2.136001 3.396427 6.017873 2.182685 15 O 2.257067 3.678914 4.181537 2.911835 4.824425 16 H 1.803598 2.699884 4.645883 3.746834 4.863975 17 H 3.725063 4.655685 2.704230 1.795066 4.048494 18 S 3.009052 4.398754 3.915668 2.554233 4.833609 19 O 3.710567 5.716706 4.920014 2.819339 6.004535 11 12 13 14 15 11 C 0.000000 12 H 3.440685 0.000000 13 H 2.181394 2.491665 0.000000 14 H 1.087931 4.306594 2.460580 0.000000 15 O 4.610512 4.816737 5.820522 5.512338 0.000000 16 H 4.042667 5.594129 5.925254 4.763318 2.670070 17 H 4.878704 2.445861 4.768262 5.937494 3.802000 18 S 5.043581 4.239789 5.726606 6.018694 1.434640 19 O 6.358052 5.010149 6.852891 7.366715 2.583675 16 17 18 19 16 H 0.000000 17 H 5.067299 0.000000 18 S 3.920458 2.905598 0.000000 19 O 4.963598 3.119527 1.423043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541814 0.6791626 0.5857076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7923506635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524190725980E-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 -0.002242750 0.000824168 0.002522351 2 6 -0.000703626 0.000221227 0.000642795 3 6 -0.000441830 0.000057157 0.000535488 4 6 -0.001585041 -0.000300365 0.002594433 5 1 -0.000061518 -0.000001783 0.000004204 6 1 -0.000127636 0.000085456 -0.000015197 7 6 -0.000571225 0.000025158 0.000166945 8 6 -0.000077685 -0.000057322 -0.000108014 9 1 -0.000079347 0.000001503 0.000045771 10 6 -0.000016368 -0.000134994 -0.000314126 11 6 -0.000182312 -0.000132490 -0.000271339 12 1 0.000005863 -0.000003608 -0.000028509 13 1 0.000015003 -0.000012151 -0.000051933 14 1 0.000001295 -0.000025656 -0.000057864 15 8 0.002579620 0.000055732 -0.002875009 16 1 -0.000341431 0.000033695 0.000445316 17 1 -0.000165596 -0.000025721 0.000297723 18 16 0.003612222 0.000540061 -0.003268610 19 8 0.000382362 -0.001150067 -0.000264424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612222 RMS 0.001063157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015057468 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078908 1.790780 0.944181 2 6 0 -0.946024 0.828681 0.550230 3 6 0 -0.637678 -0.608141 0.680621 4 6 0 0.533193 -1.056820 1.197682 5 1 0 -2.393215 2.266665 -0.231200 6 1 0 0.809680 1.609801 1.534908 7 6 0 -2.194369 1.199460 -0.124216 8 6 0 -1.617313 -1.557178 0.137941 9 1 0 1.194066 -0.454966 1.809853 10 6 0 -2.765430 -1.143961 -0.439438 11 6 0 -3.061762 0.272256 -0.581361 12 1 0 -1.383859 -2.615993 0.245419 13 1 0 -3.502839 -1.851068 -0.819115 14 1 0 -3.995764 0.546351 -1.067373 15 8 0 1.470652 1.181441 -0.598232 16 1 0 -0.226040 2.839782 0.720533 17 1 0 0.794328 -2.106111 1.229933 18 16 0 1.971877 -0.159611 -0.619054 19 8 0 3.214978 -0.670911 -0.154818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353781 0.000000 3 C 2.477198 1.475309 0.000000 4 C 2.923655 2.482417 1.356320 0.000000 5 H 2.638940 2.184672 3.489676 4.653076 0.000000 6 H 1.082266 2.159221 2.782790 2.702043 3.716065 7 C 2.442602 1.466532 2.517632 3.778598 1.090831 8 C 3.771675 2.512555 1.467943 2.449098 3.919192 9 H 2.722724 2.795422 2.157293 1.083391 4.943860 10 C 4.212424 2.860245 2.463527 3.683567 3.437191 11 C 3.678398 2.463017 2.871216 4.225534 2.132425 12 H 4.648744 3.485741 2.185785 2.648190 5.008624 13 H 5.300526 3.948856 3.464567 4.581250 4.304955 14 H 4.575665 3.463706 3.957913 5.311504 2.495361 15 O 2.269685 2.698839 3.046822 3.018932 4.030124 16 H 1.082623 2.142874 3.472638 3.998452 2.435345 17 H 4.003743 3.479056 2.143898 1.081778 5.605043 18 S 3.233179 3.295162 2.949595 2.485021 5.009119 19 O 4.256455 4.478818 3.942697 3.028226 6.331431 6 7 8 9 10 6 H 0.000000 7 C 3.456209 0.000000 8 C 4.227477 2.828564 0.000000 9 H 2.118162 4.237834 3.451667 0.000000 10 C 4.925714 2.432509 1.349922 4.605609 0.000000 11 C 4.610388 1.349467 2.439397 4.935466 1.453831 12 H 4.932721 3.918066 1.089560 3.709877 2.131818 13 H 6.009730 3.391268 2.134839 5.560709 1.089920 14 H 5.567322 2.135678 3.396270 6.017923 2.182929 15 O 2.273909 3.695592 4.192554 2.924586 4.834988 16 H 1.802436 2.697884 4.648474 3.749491 4.864591 17 H 3.728438 4.657556 2.703661 1.795098 4.047766 18 S 3.020112 4.410163 3.925369 2.567453 4.841827 19 O 3.720522 5.723658 4.921606 2.826774 6.005836 11 12 13 14 15 11 C 0.000000 12 H 3.441061 0.000000 13 H 2.181646 2.491670 0.000000 14 H 1.087978 4.306494 2.460127 0.000000 15 O 4.622735 4.824986 5.829281 5.523146 0.000000 16 H 4.040846 5.597478 5.925538 4.761014 2.714407 17 H 4.879225 2.444125 4.767524 5.937857 3.821989 18 S 5.052272 4.247598 5.733547 6.025953 1.431810 19 O 6.361522 5.009275 6.852964 7.369483 2.582730 16 17 18 19 16 H 0.000000 17 H 5.075677 0.000000 18 S 3.952429 2.931594 0.000000 19 O 4.993177 3.136381 1.422056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400617 0.6759618 0.5840251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3941335950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579738354895E-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 -0.002223057 0.000747652 0.002478296 2 6 -0.000762688 0.000226673 0.000694774 3 6 -0.000483241 0.000084767 0.000587951 4 6 -0.001606052 -0.000182699 0.002592481 5 1 -0.000069615 -0.000003605 0.000013358 6 1 -0.000126685 0.000078776 0.000011146 7 6 -0.000641405 0.000003834 0.000223521 8 6 -0.000085876 -0.000035693 -0.000097006 9 1 -0.000085369 0.000013449 0.000064431 10 6 0.000001061 -0.000146861 -0.000365352 11 6 -0.000203577 -0.000150745 -0.000289063 12 1 0.000008427 -0.000000859 -0.000027800 13 1 0.000021197 -0.000014666 -0.000061658 14 1 0.000000867 -0.000027451 -0.000061500 15 8 0.002586158 0.000103238 -0.002864216 16 1 -0.000331773 0.000022006 0.000434355 17 1 -0.000168387 -0.000014221 0.000304087 18 16 0.003773670 0.000574743 -0.003353449 19 8 0.000396346 -0.001278339 -0.000284355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773670 RMS 0.001080297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011745846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092161 1.794437 0.958249 2 6 0 -0.950142 0.830477 0.554479 3 6 0 -0.640104 -0.607869 0.684308 4 6 0 0.523488 -1.057567 1.212486 5 1 0 -2.398223 2.266421 -0.229912 6 1 0 0.804369 1.613334 1.536316 7 6 0 -2.198464 1.199373 -0.122915 8 6 0 -1.618049 -1.557361 0.137282 9 1 0 1.189869 -0.451966 1.814256 10 6 0 -2.765212 -1.145018 -0.441612 11 6 0 -3.062927 0.271558 -0.583026 12 1 0 -1.383204 -2.616019 0.243602 13 1 0 -3.501224 -1.852232 -0.823667 14 1 0 -3.995924 0.544465 -1.071723 15 8 0 1.481920 1.181578 -0.610440 16 1 0 -0.248025 2.844789 0.747958 17 1 0 0.783560 -2.106820 1.249741 18 16 0 1.980008 -0.158137 -0.626316 19 8 0 3.216770 -0.676684 -0.156060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352176 0.000000 3 C 2.479185 1.477098 0.000000 4 C 2.928751 2.483800 1.354676 0.000000 5 H 2.636744 2.184982 3.491179 4.654654 0.000000 6 H 1.082001 2.157585 2.783193 2.705082 3.715196 7 C 2.441215 1.467398 2.519171 3.779695 1.090845 8 C 3.773177 2.514343 1.468723 2.447864 3.919797 9 H 2.724458 2.794877 2.156360 1.083025 4.943951 10 C 4.212506 2.861688 2.464206 3.682287 3.437646 11 C 3.676974 2.463771 2.872211 4.225258 2.132135 12 H 4.650767 3.487481 2.186112 2.646315 5.009262 13 H 5.300484 3.950219 3.465319 4.579926 4.304934 14 H 4.574120 3.464552 3.958919 5.311233 2.495281 15 O 2.305236 2.719418 3.062920 3.042272 4.046875 16 H 1.082476 2.141928 3.475432 4.004922 2.431891 17 H 4.008947 3.480922 2.143218 1.081646 5.606991 18 S 3.258416 3.310198 2.963947 2.512293 5.020411 19 O 4.277516 4.487711 3.947965 3.044956 6.339989 6 7 8 9 10 6 H 0.000000 7 C 3.455635 0.000000 8 C 4.228322 2.829163 0.000000 9 H 2.119274 4.237965 3.452324 0.000000 10 C 4.925709 2.432887 1.349492 4.605641 0.000000 11 C 4.609549 1.349014 2.439561 4.935252 1.454414 12 H 4.933965 3.918699 1.089594 3.710901 2.131504 13 H 6.009808 3.391243 2.134647 5.561091 1.089877 14 H 5.566610 2.135416 3.396123 6.017822 2.183126 15 O 2.292171 3.712577 4.203651 2.938181 4.845584 16 H 1.801533 2.696299 4.650679 3.751416 4.865169 17 H 3.731233 4.659137 2.703182 1.795078 4.047162 18 S 3.032690 4.422203 3.935343 2.582063 4.850275 19 O 3.732023 5.731095 4.923120 2.835661 6.007077 11 12 13 14 15 11 C 0.000000 12 H 3.441349 0.000000 13 H 2.181856 2.491675 0.000000 14 H 1.088019 4.306395 2.459759 0.000000 15 O 4.635140 4.833225 5.837910 5.534028 0.000000 16 H 4.039394 5.600306 5.925817 4.759146 2.757576 17 H 4.879669 2.442635 4.766886 5.938178 3.842075 18 S 5.061393 4.255484 5.740454 6.033556 1.429398 19 O 6.365222 5.008044 6.852667 7.372421 2.582499 16 17 18 19 16 H 0.000000 17 H 5.082753 0.000000 18 S 3.983757 2.957777 0.000000 19 O 5.022232 3.153106 1.421130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261888 0.6726791 0.5823080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9952959492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634718809710E-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 -0.002121955 0.000654118 0.002347725 2 6 -0.000803906 0.000220073 0.000722446 3 6 -0.000516508 0.000110342 0.000622047 4 6 -0.001559316 -0.000062403 0.002491434 5 1 -0.000075957 -0.000005151 0.000022523 6 1 -0.000124463 0.000070053 0.000034153 7 6 -0.000689191 -0.000014021 0.000273595 8 6 -0.000087541 -0.000015540 -0.000079374 9 1 -0.000089102 0.000023618 0.000077700 10 6 0.000021703 -0.000152443 -0.000406805 11 6 -0.000217661 -0.000165283 -0.000294707 12 1 0.000010535 0.000001622 -0.000025661 13 1 0.000027295 -0.000016370 -0.000069689 14 1 0.000000129 -0.000028512 -0.000062199 15 8 0.002514989 0.000142307 -0.002749477 16 1 -0.000308923 0.000012131 0.000404772 17 1 -0.000163037 -0.000002385 0.000296461 18 16 0.003795670 0.000583960 -0.003307602 19 8 0.000387239 -0.001356115 -0.000297341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795670 RMS 0.001059468 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= -0.0000080875 Current lowest Hessian eigenvalue = 0.0000445921 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009885455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105032 1.797735 0.971956 2 6 0 -0.954726 0.832173 0.558982 3 6 0 -0.642914 -0.607375 0.688261 4 6 0 0.513931 -1.057644 1.227114 5 1 0 -2.403834 2.266079 -0.227953 6 1 0 0.798229 1.616679 1.539031 7 6 0 -2.202906 1.199211 -0.121255 8 6 0 -1.618769 -1.557439 0.136739 9 1 0 1.184957 -0.448538 1.819500 10 6 0 -2.764887 -1.146100 -0.444108 11 6 0 -3.064224 0.270704 -0.584774 12 1 0 -1.382397 -2.615904 0.241884 13 1 0 -3.499153 -1.853559 -0.828941 14 1 0 -3.996157 0.542431 -1.076231 15 8 0 1.493186 1.181957 -0.622476 16 1 0 -0.269143 2.849146 0.774314 17 1 0 0.772884 -2.106847 1.269620 18 16 0 1.988412 -0.156640 -0.633670 19 8 0 3.218567 -0.682954 -0.157393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350865 0.000000 3 C 2.480797 1.478593 0.000000 4 C 2.932816 2.484907 1.353291 0.000000 5 H 2.635074 2.185238 3.492424 4.655932 0.000000 6 H 1.081774 2.156107 2.783365 2.707420 3.714453 7 C 2.440166 1.468125 2.520445 3.780568 1.090854 8 C 3.774411 2.515847 1.469385 2.446860 3.920283 9 H 2.725462 2.794166 2.155468 1.082685 4.943746 10 C 4.212628 2.862942 2.464803 3.681231 3.438030 11 C 3.675874 2.464429 2.873045 4.225003 2.131890 12 H 4.652406 3.488938 2.186385 2.644790 5.009774 13 H 5.300494 3.951404 3.465974 4.578831 4.304918 14 H 4.572932 3.465282 3.959763 5.310983 2.495201 15 O 2.340021 2.740523 3.079394 3.065247 4.064201 16 H 1.082340 2.141162 3.477736 4.010143 2.429282 17 H 4.013116 3.482452 2.142633 1.081522 5.608630 18 S 3.283310 3.325993 2.979017 2.539374 5.032494 19 O 4.298320 4.497240 3.953717 3.061422 6.349264 6 7 8 9 10 6 H 0.000000 7 C 3.455088 0.000000 8 C 4.228868 2.829647 0.000000 9 H 2.119750 4.237831 3.452858 0.000000 10 C 4.925605 2.433217 1.349137 4.605625 0.000000 11 C 4.608768 1.348646 2.439678 4.934915 1.454897 12 H 4.934823 3.919210 1.089622 3.711827 2.131241 13 H 6.009770 3.391236 2.134495 5.561404 1.089835 14 H 5.565945 2.135203 3.395987 6.017576 2.183288 15 O 2.311723 3.729962 4.214851 2.952417 4.856218 16 H 1.800847 2.695138 4.652525 3.752538 4.865726 17 H 3.733345 4.660458 2.702826 1.795038 4.046692 18 S 3.046609 4.434868 3.945571 2.597843 4.858891 19 O 3.744890 5.739008 4.924536 2.845809 6.008197 11 12 13 14 15 11 C 0.000000 12 H 3.441571 0.000000 13 H 2.182034 2.491685 0.000000 14 H 1.088055 4.306304 2.459458 0.000000 15 O 4.647773 4.841472 5.846404 5.545068 0.000000 16 H 4.038312 5.602642 5.926114 4.757740 2.799348 17 H 4.880054 2.441438 4.766384 5.938471 3.862006 18 S 5.070912 4.263442 5.747264 6.041493 1.427311 19 O 6.369111 5.006455 6.851938 7.375505 2.582853 16 17 18 19 16 H 0.000000 17 H 5.088518 0.000000 18 S 4.014191 2.983844 0.000000 19 O 5.050537 3.169416 1.420255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125945 0.6693267 0.5805588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5972833167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687607154202E-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 -0.001980125 0.000560758 0.002170265 2 6 -0.000828245 0.000207944 0.000732276 3 6 -0.000539963 0.000131020 0.000641724 4 6 -0.001472109 0.000045958 0.002330908 5 1 -0.000080682 -0.000006432 0.000030899 6 1 -0.000120765 0.000060757 0.000052395 7 6 -0.000719154 -0.000028077 0.000314528 8 6 -0.000085484 0.000001101 -0.000058877 9 1 -0.000090380 0.000031847 0.000085957 10 6 0.000043948 -0.000153987 -0.000437763 11 6 -0.000225211 -0.000175204 -0.000290951 12 1 0.000012111 0.000003666 -0.000022662 13 1 0.000032950 -0.000017268 -0.000075862 14 1 -0.000000765 -0.000029019 -0.000060747 15 8 0.002404557 0.000171177 -0.002574661 16 1 -0.000279651 0.000005347 0.000365005 17 1 -0.000152197 0.000008264 0.000279208 18 16 0.003718641 0.000573407 -0.003176673 19 8 0.000362524 -0.001391255 -0.000304968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718641 RMS 0.001015350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008544115 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88450 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117571 1.800723 0.985274 2 6 0 -0.959767 0.833797 0.563748 3 6 0 -0.646095 -0.606678 0.692502 4 6 0 0.504540 -1.057087 1.241495 5 1 0 -2.410079 2.265646 -0.225297 6 1 0 0.791345 1.619820 1.542922 7 6 0 -2.207709 1.198983 -0.119238 8 6 0 -1.619474 -1.557430 0.136319 9 1 0 1.179427 -0.444664 1.825446 10 6 0 -2.764429 -1.147217 -0.446930 11 6 0 -3.065650 0.269703 -0.586590 12 1 0 -1.381450 -2.615664 0.240296 13 1 0 -3.496600 -1.855040 -0.834957 14 1 0 -3.996482 0.540240 -1.080851 15 8 0 1.504521 1.182541 -0.634312 16 1 0 -0.289294 2.852926 0.799363 17 1 0 0.762457 -2.106197 1.289289 18 16 0 1.997054 -0.155127 -0.641086 19 8 0 3.220341 -0.689690 -0.158824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349787 0.000000 3 C 2.482063 1.479844 0.000000 4 C 2.935942 2.485755 1.352118 0.000000 5 H 2.633862 2.185449 3.493457 4.656934 0.000000 6 H 1.081585 2.154764 2.783297 2.709049 3.713867 7 C 2.439408 1.468737 2.521503 3.781236 1.090858 8 C 3.775398 2.517117 1.469944 2.446057 3.920680 9 H 2.725777 2.793296 2.154610 1.082375 4.943267 10 C 4.212768 2.864034 2.465325 3.680361 3.438359 11 C 3.675043 2.464999 2.873737 4.224751 2.131687 12 H 4.653693 3.490160 2.186609 2.643580 5.010194 13 H 5.300536 3.952435 3.466543 4.577937 4.304911 14 H 4.572049 3.465907 3.960467 5.310738 2.495129 15 O 2.374108 2.762189 3.096271 3.087807 4.082218 16 H 1.082211 2.140544 3.479596 4.014207 2.427459 17 H 4.016329 3.483681 2.142132 1.081405 5.609988 18 S 3.307875 3.342512 2.994761 2.566173 5.045379 19 O 4.318887 4.507375 3.959921 3.077573 6.359250 6 7 8 9 10 6 H 0.000000 7 C 3.454592 0.000000 8 C 4.229125 2.830044 0.000000 9 H 2.119557 4.237460 3.453296 0.000000 10 C 4.925396 2.433511 1.348842 4.605570 0.000000 11 C 4.608041 1.348347 2.439762 4.934462 1.455301 12 H 4.935301 3.919631 1.089645 3.712685 2.131021 13 H 6.009611 3.391246 2.134374 5.561667 1.089795 14 H 5.565335 2.135029 3.395864 6.017195 2.183420 15 O 2.332419 3.747829 4.226188 2.967136 4.866911 16 H 1.800336 2.694378 4.654057 3.752877 4.866280 17 H 3.734750 4.661551 2.702607 1.794998 4.046360 18 S 3.061709 4.448143 3.956020 2.614599 4.867613 19 O 3.758963 5.747381 4.925839 2.857044 6.009144 11 12 13 14 15 11 C 0.000000 12 H 3.441746 0.000000 13 H 2.182186 2.491702 0.000000 14 H 1.088087 4.306223 2.459210 0.000000 15 O 4.660688 4.849756 5.854773 5.556346 0.000000 16 H 4.037580 5.604537 5.926446 4.756780 2.839609 17 H 4.880392 2.440549 4.766033 5.938745 3.881584 18 S 5.080789 4.271460 5.753914 6.049744 1.425479 19 O 6.373154 5.004513 6.850730 7.378712 2.583676 16 17 18 19 16 H 0.000000 17 H 5.093045 0.000000 18 S 4.043595 3.009527 0.000000 19 O 5.077971 3.185077 1.419425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992955 0.6659167 0.5787782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2010578561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737549950350E-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 -0.001823073 0.000477372 0.001972453 2 6 -0.000837312 0.000193788 0.000728576 3 6 -0.000553032 0.000146083 0.000648857 4 6 -0.001363045 0.000134990 0.002139216 5 1 -0.000083895 -0.000007533 0.000037999 6 1 -0.000115850 0.000052094 0.000065458 7 6 -0.000734608 -0.000038858 0.000345558 8 6 -0.000081383 0.000013913 -0.000038211 9 1 -0.000089503 0.000037967 0.000090033 10 6 0.000065827 -0.000152726 -0.000457793 11 6 -0.000227235 -0.000180706 -0.000280261 12 1 0.000013179 0.000005253 -0.000019275 13 1 0.000037904 -0.000017434 -0.000080047 14 1 -0.000001674 -0.000029082 -0.000057860 15 8 0.002278234 0.000191156 -0.002369603 16 1 -0.000248780 0.000001651 0.000321448 17 1 -0.000138203 0.000016882 0.000256135 18 16 0.003573989 0.000547010 -0.002994592 19 8 0.000328460 -0.001391818 -0.000308091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573989 RMS 0.000958002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15374 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129832 1.803465 0.998183 2 6 0 -0.965250 0.835373 0.568778 3 6 0 -0.649625 -0.605797 0.697036 4 6 0 0.495332 -1.055947 1.255566 5 1 0 -2.416979 2.265126 -0.221936 6 1 0 0.783799 1.622784 1.547835 7 6 0 -2.212882 1.198695 -0.116872 8 6 0 -1.620164 -1.557347 0.136024 9 1 0 1.173373 -0.440363 1.831972 10 6 0 -2.763819 -1.148371 -0.450068 11 6 0 -3.067196 0.268564 -0.588456 12 1 0 -1.380370 -2.615312 0.238862 13 1 0 -3.493554 -1.856664 -0.841705 14 1 0 -3.996909 0.537886 -1.085542 15 8 0 1.515993 1.183307 -0.645920 16 1 0 -0.308471 2.856225 0.822961 17 1 0 0.752402 -2.104904 1.308512 18 16 0 2.005893 -0.153609 -0.648537 19 8 0 3.222070 -0.696857 -0.160358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348893 0.000000 3 C 2.483026 1.480891 0.000000 4 C 2.938250 2.486377 1.351118 0.000000 5 H 2.633033 2.185622 3.494317 4.657692 0.000000 6 H 1.081428 2.153542 2.783009 2.710025 3.713446 7 C 2.438892 1.469254 2.522382 3.781722 1.090857 8 C 3.776170 2.518192 1.470417 2.445424 3.921014 9 H 2.725493 2.792288 2.153781 1.082095 4.942554 10 C 4.212915 2.864985 2.465776 3.679646 3.438649 11 C 3.674431 2.465489 2.874307 4.224494 2.131520 12 H 4.654675 3.491188 2.186792 2.642643 5.010546 13 H 5.300599 3.953333 3.467033 4.577216 4.304914 14 H 4.571420 3.466443 3.961048 5.310491 2.495065 15 O 2.407574 2.784443 3.113572 3.109929 4.101020 16 H 1.082090 2.140049 3.481068 4.017255 2.426317 17 H 4.018705 3.484647 2.141706 1.081295 5.611097 18 S 3.332139 3.359708 3.011116 2.592608 5.059058 19 O 4.339248 4.518077 3.966541 3.093362 6.369931 6 7 8 9 10 6 H 0.000000 7 C 3.454158 0.000000 8 C 4.229123 2.830378 0.000000 9 H 2.118744 4.236890 3.453657 0.000000 10 C 4.925091 2.433777 1.348597 4.605483 0.000000 11 C 4.607365 1.348104 2.439820 4.933911 1.455642 12 H 4.935433 3.919984 1.089664 3.713490 2.130839 13 H 6.009344 3.391272 2.134276 5.561894 1.089757 14 H 5.564787 2.134886 3.395753 6.016700 2.183529 15 O 2.354105 3.766250 4.237700 2.982221 4.877692 16 H 1.799965 2.693970 4.655323 3.752526 4.866839 17 H 3.735495 4.662446 2.702520 1.794972 4.046155 18 S 3.077846 4.462002 3.966649 2.632156 4.876382 19 O 3.774099 5.756190 4.927019 2.869204 6.009881 11 12 13 14 15 11 C 0.000000 12 H 3.441886 0.000000 13 H 2.182318 2.491730 0.000000 14 H 1.088115 4.306156 2.459002 0.000000 15 O 4.673936 4.858114 5.863047 5.567937 0.000000 16 H 4.037158 5.606055 5.926819 4.756223 2.878356 17 H 4.880693 2.439955 4.765836 5.939005 3.900668 18 S 5.090979 4.279514 5.760350 6.058281 1.423852 19 O 6.377317 5.002230 6.849014 7.382020 2.584857 16 17 18 19 16 H 0.000000 17 H 5.096470 0.000000 18 S 4.071939 3.034606 0.000000 19 O 5.104510 3.199913 1.418634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862977 0.6624614 0.5769665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8072267497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784141395133E-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 -0.001666351 0.000408342 0.001771871 2 6 -0.000833061 0.000179468 0.000714310 3 6 -0.000555836 0.000155909 0.000644505 4 6 -0.001244877 0.000202363 0.001936167 5 1 -0.000085706 -0.000008542 0.000043573 6 1 -0.000110153 0.000044793 0.000073652 7 6 -0.000738176 -0.000047133 0.000366866 8 6 -0.000076074 0.000023407 -0.000019331 9 1 -0.000086875 0.000041994 0.000090898 10 6 0.000085545 -0.000149437 -0.000466946 11 6 -0.000224960 -0.000182405 -0.000264671 12 1 0.000013824 0.000006439 -0.000015871 13 1 0.000041957 -0.000016985 -0.000082165 14 1 -0.000002498 -0.000028791 -0.000054103 15 8 0.002149566 0.000204215 -0.002154306 16 1 -0.000219368 0.000000387 0.000278499 17 1 -0.000122912 0.000023187 0.000230316 18 16 0.003386150 0.000508402 -0.002785976 19 8 0.000289805 -0.001365615 -0.000307286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386150 RMS 0.000894273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42298 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141871 1.806028 1.010670 2 6 0 -0.971150 0.836918 0.574065 3 6 0 -0.653474 -0.604748 0.701846 4 6 0 0.486327 -1.054288 1.269273 5 1 0 -2.424535 2.264520 -0.217887 6 1 0 0.775670 1.625634 1.553611 7 6 0 -2.218424 1.198349 -0.114169 8 6 0 -1.620835 -1.557198 0.135853 9 1 0 1.166883 -0.435680 1.838972 10 6 0 -2.763051 -1.149565 -0.453499 11 6 0 -3.068857 0.267296 -0.590355 12 1 0 -1.379165 -2.614860 0.237591 13 1 0 -3.490021 -1.858420 -0.849139 14 1 0 -3.997446 0.535364 -1.090269 15 8 0 1.527668 1.184239 -0.657275 16 1 0 -0.326742 2.859149 0.845056 17 1 0 0.742800 -2.103027 1.327101 18 16 0 2.014889 -0.152106 -0.655998 19 8 0 3.223736 -0.704410 -0.161993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348148 0.000000 3 C 2.483738 1.481771 0.000000 4 C 2.939884 2.486807 1.350261 0.000000 5 H 2.632513 2.185764 3.495035 4.658245 0.000000 6 H 1.081300 2.152432 2.782546 2.710451 3.713179 7 C 2.438567 1.469690 2.523115 3.782058 1.090853 8 C 3.776762 2.519109 1.470815 2.444931 3.921301 9 H 2.724734 2.791179 2.152984 1.081845 4.941663 10 C 4.213064 2.865817 2.466163 3.679059 3.438907 11 C 3.673993 2.465911 2.874773 4.224231 2.131382 12 H 4.655406 3.492056 2.186940 2.641933 5.010849 13 H 5.300677 3.954120 3.467455 4.576641 4.304925 14 H 4.570994 3.466901 3.961525 5.310239 2.495010 15 O 2.440497 2.807298 3.131305 3.131610 4.120677 16 H 1.081975 2.139654 3.482219 4.019457 2.425731 17 H 4.020383 3.485393 2.141346 1.081192 5.611993 18 S 3.356141 3.377521 3.028000 2.618607 5.073510 19 O 4.359444 4.529298 3.973526 3.108753 6.381273 6 7 8 9 10 6 H 0.000000 7 C 3.453789 0.000000 8 C 4.228912 2.830665 0.000000 9 H 2.117426 4.236167 3.453953 0.000000 10 C 4.924709 2.434022 1.348391 4.605370 0.000000 11 C 4.606741 1.347906 2.439862 4.933284 1.455933 12 H 4.935282 3.920288 1.089680 3.714243 2.130689 13 H 6.008990 3.391309 2.134198 5.562094 1.089721 14 H 5.564299 2.134769 3.395655 6.016117 2.183619 15 O 2.376625 3.785283 4.249424 2.997591 4.888602 16 H 1.799701 2.693850 4.656369 3.751624 4.867405 17 H 3.735679 4.663174 2.702549 1.794966 4.046062 18 S 3.094898 4.476410 3.977411 2.650359 4.885144 19 O 3.790175 5.765404 4.928065 2.882138 6.010387 11 12 13 14 15 11 C 0.000000 12 H 3.442002 0.000000 13 H 2.182434 2.491766 0.000000 14 H 1.088141 4.306103 2.458826 0.000000 15 O 4.687569 4.866582 5.871268 5.579911 0.000000 16 H 4.036992 5.607262 5.927233 4.755999 2.915676 17 H 4.880963 2.439619 4.765777 5.939252 3.919169 18 S 5.101438 4.287570 5.766528 6.067072 1.422393 19 O 6.381570 4.999618 6.846783 7.385405 2.586300 16 17 18 19 16 H 0.000000 17 H 5.098968 0.000000 18 S 4.099275 3.058919 0.000000 19 O 5.130205 3.213810 1.417883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736004 0.6589728 0.5751233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4161413497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827266176952E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-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 -0.001518800 0.000354267 0.001579792 2 6 -0.000817676 0.000165945 0.000691681 3 6 -0.000549075 0.000161364 0.000629723 4 6 -0.001126111 0.000249132 0.001735109 5 1 -0.000086246 -0.000009516 0.000047540 6 1 -0.000104111 0.000039129 0.000077735 7 6 -0.000732070 -0.000053586 0.000379034 8 6 -0.000069882 0.000030345 -0.000003607 9 1 -0.000083022 0.000044123 0.000089448 10 6 0.000101795 -0.000144662 -0.000465717 11 6 -0.000219676 -0.000181076 -0.000245744 12 1 0.000014168 0.000007304 -0.000012740 13 1 0.000044988 -0.000016067 -0.000082256 14 1 -0.000003205 -0.000028224 -0.000049875 15 8 0.002025727 0.000212107 -0.001941821 16 1 -0.000193037 0.000000703 0.000238848 17 1 -0.000107679 0.000027299 0.000204036 18 16 0.003173985 0.000461330 -0.002568131 19 8 0.000249927 -0.001319915 -0.000303055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173985 RMS 0.000828753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006099110 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 = 2.69223 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153746 1.808484 1.022737 2 6 0 -0.977434 0.838447 0.579585 3 6 0 -0.657601 -0.603546 0.706901 4 6 0 0.477538 -1.052177 1.282576 5 1 0 -2.432732 2.263826 -0.213189 6 1 0 0.767025 1.628447 1.560093 7 6 0 -2.224323 1.197947 -0.111147 8 6 0 -1.621481 -1.556992 0.135795 9 1 0 1.160036 -0.430675 1.846354 10 6 0 -2.762124 -1.150797 -0.457187 11 6 0 -3.070629 0.265905 -0.592267 12 1 0 -1.377836 -2.614316 0.236481 13 1 0 -3.486029 -1.860294 -0.857181 14 1 0 -3.998099 0.532677 -1.094994 15 8 0 1.539606 1.185326 -0.668358 16 1 0 -0.344229 2.861805 0.865677 17 1 0 0.733701 -2.100634 1.344923 18 16 0 2.023998 -0.150638 -0.663448 19 8 0 3.225322 -0.712306 -0.163726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347523 0.000000 3 C 2.484253 1.482513 0.000000 4 C 2.940989 2.487086 1.349523 0.000000 5 H 2.632228 2.185884 3.495637 4.658633 0.000000 6 H 1.081196 2.151426 2.781958 2.710454 3.713042 7 C 2.438388 1.470062 2.523727 3.782271 1.090846 8 C 3.777213 2.519895 1.471151 2.444550 3.921552 9 H 2.723638 2.790010 2.152218 1.081625 4.940651 10 C 4.213212 2.866549 2.466495 3.678575 3.439141 11 C 3.673689 2.466274 2.875150 4.223964 2.131268 12 H 4.655937 3.492794 2.187059 2.641402 5.011115 13 H 5.300767 3.954813 3.467819 4.576186 4.304942 14 H 4.570724 3.467294 3.961913 5.309984 2.494962 15 O 2.472968 2.830755 3.149463 3.152863 4.141233 16 H 1.081867 2.139340 3.483112 4.020990 2.425566 17 H 4.021514 3.485961 2.141043 1.081096 5.612711 18 S 3.379933 3.395882 3.045317 2.644110 5.088694 19 O 4.379518 4.540981 3.980819 3.123719 6.393230 6 7 8 9 10 6 H 0.000000 7 C 3.453482 0.000000 8 C 4.228547 2.830916 0.000000 9 H 2.115748 4.235340 3.454191 0.000000 10 C 4.924278 2.434250 1.348217 4.605238 0.000000 11 C 4.606166 1.347743 2.439889 4.932608 1.456183 12 H 4.934918 3.920552 1.089694 3.714939 2.130566 13 H 6.008577 3.391357 2.134135 5.562268 1.089687 14 H 5.563866 2.134671 3.395567 6.015475 2.183694 15 O 2.399840 3.804971 4.261389 3.013189 4.899688 16 H 1.799520 2.693949 4.657238 3.750329 4.867973 17 H 3.735432 4.663763 2.702669 1.794981 4.046058 18 S 3.112758 4.491319 3.988250 2.669074 4.893855 19 O 3.807086 5.774986 4.928966 2.895711 6.010649 11 12 13 14 15 11 C 0.000000 12 H 3.442099 0.000000 13 H 2.182535 2.491811 0.000000 14 H 1.088165 4.306061 2.458674 0.000000 15 O 4.701637 4.875190 5.879495 5.592329 0.000000 16 H 4.037022 5.608219 5.927677 4.756031 2.951724 17 H 4.881203 2.439488 4.765831 5.939483 3.937044 18 S 5.112123 4.295585 5.772421 6.076084 1.421077 19 O 6.385886 4.996686 6.844048 7.388847 2.587914 16 17 18 19 16 H 0.000000 17 H 5.100726 0.000000 18 S 4.125716 3.082354 0.000000 19 O 5.155156 3.226709 1.417171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611993 0.6554620 0.5732485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0279821563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866989713626E-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 -0.001384731 0.000313418 0.001402916 2 6 -0.000793474 0.000153652 0.000662513 3 6 -0.000533997 0.000163414 0.000605912 4 6 -0.001012194 0.000278320 0.001544487 5 1 -0.000085658 -0.000010477 0.000049933 6 1 -0.000098076 0.000035015 0.000078688 7 6 -0.000718188 -0.000058679 0.000382833 8 6 -0.000062863 0.000035420 0.000008151 9 1 -0.000078419 0.000044690 0.000086452 10 6 0.000113822 -0.000138825 -0.000455119 11 6 -0.000212623 -0.000177502 -0.000224611 12 1 0.000014340 0.000007928 -0.000010087 13 1 0.000046947 -0.000014838 -0.000080493 14 1 -0.000003813 -0.000027457 -0.000045430 15 8 0.001909899 0.000216144 -0.001740256 16 1 -0.000170383 0.000001830 0.000203844 17 1 -0.000093369 0.000029585 0.000178847 18 16 0.002951763 0.000409538 -0.002352671 19 8 0.000211016 -0.001261176 -0.000295909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951763 RMS 0.000764430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96147 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165517 1.810894 1.034399 2 6 0 -0.984066 0.839972 0.585309 3 6 0 -0.661961 -0.602203 0.712154 4 6 0 0.468977 -1.049681 1.295450 5 1 0 -2.441539 2.263040 -0.207901 6 1 0 0.757918 1.631306 1.567148 7 6 0 -2.230562 1.197487 -0.107838 8 6 0 -1.622091 -1.556732 0.135832 9 1 0 1.152903 -0.425412 1.854045 10 6 0 -2.761049 -1.152067 -0.461083 11 6 0 -3.072512 0.264399 -0.594167 12 1 0 -1.376378 -2.613685 0.235510 13 1 0 -3.481620 -1.862274 -0.865720 14 1 0 -3.998878 0.529825 -1.099681 15 8 0 1.551856 1.186561 -0.679152 16 1 0 -0.361082 2.864283 0.884910 17 1 0 0.725125 -2.097799 1.361896 18 16 0 2.033183 -0.149224 -0.670871 19 8 0 3.226816 -0.720499 -0.165549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.484620 1.483142 0.000000 4 C 2.941704 2.487252 1.348885 0.000000 5 H 2.632113 2.185986 3.496143 4.658893 0.000000 6 H 1.081113 2.150517 2.781301 2.710166 3.713005 7 C 2.438315 1.470382 2.524238 3.782392 1.090838 8 C 3.777557 2.520574 1.471435 2.444254 3.921773 9 H 2.722337 2.788821 2.151488 1.081432 4.939576 10 C 4.213358 2.867198 2.466780 3.678173 3.439352 11 C 3.673485 2.466587 2.875452 4.223695 2.131172 12 H 4.656319 3.493424 2.187153 2.641006 5.011350 13 H 5.300864 3.955426 3.468133 4.575826 4.304964 14 H 4.570568 3.467632 3.962228 5.309729 2.494917 15 O 2.505078 2.854800 3.168027 3.173714 4.162701 16 H 1.081767 2.139089 3.483805 4.022021 2.425702 17 H 4.022235 3.486390 2.140790 1.081008 5.613282 18 S 3.403570 3.414716 3.062964 2.669078 5.104556 19 O 4.399517 4.553063 3.988352 3.138241 6.405743 6 7 8 9 10 6 H 0.000000 7 C 3.453228 0.000000 8 C 4.228084 2.831137 0.000000 9 H 2.113862 4.234456 3.454378 0.000000 10 C 4.923821 2.434462 1.348068 4.605091 0.000000 11 C 4.605639 1.347609 2.439905 4.931907 1.456398 12 H 4.934412 3.920785 1.089706 3.715569 2.130466 13 H 6.008131 3.391412 2.134084 5.562419 1.089655 14 H 5.563483 2.134589 3.395487 6.014800 2.183756 15 O 2.423633 3.825337 4.273616 3.028978 4.910996 16 H 1.799400 2.694199 4.657964 3.748795 4.868532 17 H 3.734893 4.664238 2.702852 1.795015 4.046118 18 S 3.131344 4.506679 3.999109 2.688191 4.902485 19 O 3.824746 5.784892 4.929707 2.909803 6.010667 11 12 13 14 15 11 C 0.000000 12 H 3.442180 0.000000 13 H 2.182624 2.491861 0.000000 14 H 1.088187 4.306030 2.458542 0.000000 15 O 4.716183 4.883956 5.887791 5.605247 0.000000 16 H 4.037192 5.608982 5.928137 4.756244 2.986699 17 H 4.881414 2.439508 4.765968 5.939695 3.954286 18 S 5.122996 4.303510 5.778024 6.085289 1.419883 19 O 6.390248 4.993435 6.840834 7.392332 2.589626 16 17 18 19 16 H 0.000000 17 H 5.101922 0.000000 18 S 4.151407 3.104851 0.000000 19 O 5.179492 3.238595 1.416498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490889 0.6519390 0.5713421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6428303554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903482850839E-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 -0.001265500 0.000282987 0.001244609 2 6 -0.000762727 0.000142714 0.000628458 3 6 -0.000512246 0.000162938 0.000574870 4 6 -0.000906320 0.000293757 0.001369091 5 1 -0.000084092 -0.000011407 0.000050857 6 1 -0.000092295 0.000032147 0.000077502 7 6 -0.000698169 -0.000062666 0.000379164 8 6 -0.000055012 0.000039145 0.000015688 9 1 -0.000073469 0.000044096 0.000082518 10 6 0.000121389 -0.000132286 -0.000436623 11 6 -0.000204862 -0.000172394 -0.000202092 12 1 0.000014452 0.000008382 -0.000008032 13 1 0.000047854 -0.000013446 -0.000077167 14 1 -0.000004367 -0.000026560 -0.000040922 15 8 0.001802924 0.000217212 -0.001554208 16 1 -0.000151349 0.000003202 0.000173904 17 1 -0.000080447 0.000030501 0.000155682 18 16 0.002729935 0.000356477 -0.002146884 19 8 0.000174300 -0.001194797 -0.000286416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729935 RMS 0.000703151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23073 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177238 1.813310 1.045684 2 6 0 -0.991004 0.841502 0.591197 3 6 0 -0.666504 -0.600729 0.717550 4 6 0 0.460647 -1.046860 1.307882 5 1 0 -2.450909 2.262159 -0.202109 6 1 0 0.748389 1.634280 1.574670 7 6 0 -2.237115 1.196970 -0.104278 8 6 0 -1.622651 -1.556420 0.135939 9 1 0 1.145540 -0.419947 1.861987 10 6 0 -2.759844 -1.153371 -0.465130 11 6 0 -3.074507 0.262784 -0.596029 12 1 0 -1.374777 -2.612971 0.234644 13 1 0 -3.476852 -1.864350 -0.874630 14 1 0 -3.999794 0.526812 -1.104287 15 8 0 1.564458 1.187939 -0.689652 16 1 0 -0.377455 2.866658 0.902887 17 1 0 0.717070 -2.094588 1.377986 18 16 0 2.042410 -0.147882 -0.678252 19 8 0 3.228207 -0.728951 -0.167453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346545 0.000000 3 C 2.484881 1.483676 0.000000 4 C 2.942144 2.487336 1.348331 0.000000 5 H 2.632115 2.186074 3.496569 4.659059 0.000000 6 H 1.081047 2.149698 2.780619 2.709701 3.713042 7 C 2.438315 1.470658 2.524666 3.782445 1.090828 8 C 3.777821 2.521164 1.471677 2.444020 3.921968 9 H 2.720943 2.787649 2.150796 1.081263 4.938484 10 C 4.213503 2.867776 2.467026 3.677837 3.439544 11 C 3.673352 2.466861 2.875695 4.223430 2.131091 12 H 4.656592 3.493966 2.187229 2.640706 5.011557 13 H 5.300966 3.955973 3.468405 4.575539 4.304987 14 H 4.570491 3.467927 3.962482 5.309477 2.494875 15 O 2.536925 2.879406 3.186965 3.194192 4.185071 16 H 1.081674 2.138889 3.484346 4.022692 2.426035 17 H 4.022671 3.486715 2.140577 1.080927 5.613736 18 S 3.427108 3.433946 3.080836 2.693486 5.121027 19 O 4.419485 4.565481 3.996054 3.152311 6.418745 6 7 8 9 10 6 H 0.000000 7 C 3.453019 0.000000 8 C 4.227569 2.831330 0.000000 9 H 2.111902 4.233554 3.454518 0.000000 10 C 4.923361 2.434659 1.347940 4.604934 0.000000 11 C 4.605156 1.347497 2.439911 4.931203 1.456585 12 H 4.933827 3.920988 1.089718 3.716127 2.130382 13 H 6.007674 3.391470 2.134042 5.562543 1.089625 14 H 5.563141 2.134518 3.395413 6.014117 2.183807 15 O 2.447927 3.846389 4.286114 3.044938 4.922574 16 H 1.799325 2.694545 4.658577 3.747153 4.869074 17 H 3.734183 4.664619 2.703072 1.795067 4.046220 18 S 3.150595 4.522434 4.009933 2.707621 4.911016 19 O 3.843092 5.795076 4.930271 2.924313 6.010449 11 12 13 14 15 11 C 0.000000 12 H 3.442247 0.000000 13 H 2.182704 2.491916 0.000000 14 H 1.088207 4.306007 2.458428 0.000000 15 O 4.731244 4.892887 5.896227 5.618711 0.000000 16 H 4.037449 5.609593 5.928597 4.756571 3.020811 17 H 4.881597 2.439626 4.766159 5.939885 3.970916 18 S 5.134028 4.311289 5.783345 6.094666 1.418797 19 O 6.394639 4.989857 6.837181 7.395850 2.591374 16 17 18 19 16 H 0.000000 17 H 5.102712 0.000000 18 S 4.176505 3.126389 0.000000 19 O 5.203347 3.249485 1.415864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372640 0.6484123 0.5694046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2607260738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936971536441E-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 -0.001160721 0.000259978 0.001105861 2 6 -0.000727523 0.000133099 0.000591111 3 6 -0.000485643 0.000160635 0.000538632 4 6 -0.000810059 0.000299219 0.001211111 5 1 -0.000081710 -0.000012264 0.000050483 6 1 -0.000086907 0.000030152 0.000075030 7 6 -0.000673405 -0.000065658 0.000369088 8 6 -0.000046378 0.000041860 0.000019244 9 1 -0.000068489 0.000042721 0.000078078 10 6 0.000124693 -0.000125349 -0.000411999 11 6 -0.000197176 -0.000166362 -0.000178868 12 1 0.000014579 0.000008716 -0.000006605 13 1 0.000047787 -0.000012020 -0.000072646 14 1 -0.000004920 -0.000025592 -0.000036451 15 8 0.001704384 0.000215982 -0.001385829 16 1 -0.000135528 0.000004468 0.000148843 17 1 -0.000069086 0.000030487 0.000134993 18 16 0.002515719 0.000304988 -0.001954939 19 8 0.000140384 -0.001125061 -0.000275134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515719 RMS 0.000645957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.49998 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188960 1.815767 1.056634 2 6 0 -0.998209 0.843044 0.597206 3 6 0 -0.671183 -0.599133 0.723031 4 6 0 0.452549 -1.043763 1.319873 5 1 0 -2.460783 2.261179 -0.195911 6 1 0 0.738463 1.637419 1.582590 7 6 0 -2.243953 1.196395 -0.100514 8 6 0 -1.623146 -1.556058 0.136088 9 1 0 1.137993 -0.414325 1.870135 10 6 0 -2.758533 -1.154707 -0.469268 11 6 0 -3.076619 0.261065 -0.597826 12 1 0 -1.373015 -2.612177 0.233832 13 1 0 -3.471790 -1.866512 -0.883775 14 1 0 -4.000865 0.523642 -1.108765 15 8 0 1.577441 1.189453 -0.699856 16 1 0 -0.393492 2.868985 0.919758 17 1 0 0.709520 -2.091061 1.393194 18 16 0 2.051652 -0.146622 -0.685582 19 8 0 3.229483 -0.737627 -0.169426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346160 0.000000 3 C 2.485070 1.484134 0.000000 4 C 2.942404 2.487365 1.347846 0.000000 5 H 2.632193 2.186152 3.496928 4.659157 0.000000 6 H 1.080995 2.148963 2.779947 2.709152 3.713127 7 C 2.438362 1.470900 2.525025 3.782450 1.090817 8 C 3.778029 2.521680 1.471884 2.443830 3.922137 9 H 2.719540 2.786518 2.150143 1.081116 4.937413 10 C 4.213645 2.868295 2.467239 3.677551 3.439717 11 C 3.673270 2.467102 2.875887 4.223171 2.131020 12 H 4.656789 3.494435 2.187289 2.640472 5.011738 13 H 5.301070 3.956464 3.468642 4.575305 4.305011 14 H 4.570467 3.468184 3.962687 5.309232 2.494833 15 O 2.568598 2.904538 3.206237 3.214334 4.208303 16 H 1.081589 2.138728 3.484774 4.023117 2.426487 17 H 4.022915 3.486963 2.140399 1.080853 5.614095 18 S 3.450598 3.453497 3.098837 2.717323 5.138030 19 O 4.439459 4.578168 4.003855 3.165926 6.432159 6 7 8 9 10 6 H 0.000000 7 C 3.452845 0.000000 8 C 4.227040 2.831498 0.000000 9 H 2.109967 4.232662 3.454614 0.000000 10 C 4.922913 2.434841 1.347829 4.604767 0.000000 11 C 4.604716 1.347403 2.439908 4.930510 1.456749 12 H 4.933210 3.921166 1.089728 3.716611 2.130312 13 H 6.007222 3.391531 2.134007 5.562640 1.089595 14 H 5.562834 2.134458 3.395344 6.013442 2.183850 15 O 2.472675 3.868115 4.298883 3.061057 4.934464 16 H 1.799283 2.694943 4.659098 3.745501 4.869590 17 H 3.733400 4.664925 2.703308 1.795134 4.046346 18 S 3.170470 4.538526 4.020671 2.727293 4.919442 19 O 3.862071 5.805488 4.930636 2.939160 6.010008 11 12 13 14 15 11 C 0.000000 12 H 3.442303 0.000000 13 H 2.182776 2.491971 0.000000 14 H 1.088226 4.305988 2.458328 0.000000 15 O 4.746850 4.901975 5.904870 5.632763 0.000000 16 H 4.037757 5.610089 5.929045 4.756962 3.054268 17 H 4.881752 2.439802 4.766378 5.940050 3.986969 18 S 5.145199 4.318869 5.788412 6.104204 1.417807 19 O 6.399050 4.985934 6.833135 7.399398 2.593113 16 17 18 19 16 H 0.000000 17 H 5.103217 0.000000 18 S 4.201158 3.146978 0.000000 19 O 5.226846 3.259413 1.415270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257202 0.6448891 0.5674369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8817059461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967704231175E-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 -0.001069033 0.000241823 0.000986045 2 6 -0.000689663 0.000124650 0.000551947 3 6 -0.000455967 0.000157047 0.000499280 4 6 -0.000723879 0.000297891 0.001070911 5 1 -0.000078673 -0.000012999 0.000049025 6 1 -0.000081978 0.000028688 0.000071918 7 6 -0.000645120 -0.000067706 0.000353829 8 6 -0.000037169 0.000043765 0.000019459 9 1 -0.000063682 0.000040891 0.000073478 10 6 0.000124229 -0.000118268 -0.000383127 11 6 -0.000190019 -0.000159887 -0.000155592 12 1 0.000014757 0.000008971 -0.000005762 13 1 0.000046878 -0.000010654 -0.000067329 14 1 -0.000005500 -0.000024598 -0.000032098 15 8 0.001613365 0.000212881 -0.001235599 16 1 -0.000122397 0.000005457 0.000128164 17 1 -0.000059264 0.000029903 0.000116895 18 16 0.002313751 0.000257210 -0.001778808 19 8 0.000109365 -0.001055064 -0.000262636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313751 RMS 0.000593331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76924 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200722 1.818290 1.067295 2 6 0 -1.005641 0.844603 0.603294 3 6 0 -0.675951 -0.597423 0.728539 4 6 0 0.444679 -1.040429 1.331431 5 1 0 -2.471093 2.260101 -0.189415 6 1 0 0.728155 1.640753 1.590868 7 6 0 -2.251039 1.195762 -0.096596 8 6 0 -1.623561 -1.555647 0.136248 9 1 0 1.130293 -0.408578 1.878454 10 6 0 -2.757141 -1.156073 -0.473437 11 6 0 -3.078855 0.259249 -0.599531 12 1 0 -1.371070 -2.611304 0.233024 13 1 0 -3.466503 -1.868752 -0.893021 14 1 0 -4.002108 0.520319 -1.113069 15 8 0 1.590821 1.191099 -0.709770 16 1 0 -0.409316 2.871301 0.935685 17 1 0 0.702452 -2.087263 1.407549 18 16 0 2.060888 -0.145451 -0.692855 19 8 0 3.230634 -0.746498 -0.171455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345830 0.000000 3 C 2.485209 1.484526 0.000000 4 C 2.942547 2.487359 1.347422 0.000000 5 H 2.632319 2.186223 3.497230 4.659206 0.000000 6 H 1.080954 2.148303 2.779309 2.708580 3.713245 7 C 2.438438 1.471114 2.525324 3.782421 1.090805 8 C 3.778197 2.522133 1.472062 2.443671 3.922283 9 H 2.718183 2.785446 2.149531 1.080989 4.936386 10 C 4.213783 2.868763 2.467425 3.677305 3.439874 11 C 3.673222 2.467315 2.876039 4.222921 2.130957 12 H 4.656933 3.494843 2.187337 2.640282 5.011895 13 H 5.301173 3.956904 3.468849 4.575112 4.305035 14 H 4.570476 3.468411 3.962851 5.308995 2.494792 15 O 2.600184 2.930155 3.225802 3.234171 4.232337 16 H 1.081511 2.138596 3.485118 4.023376 2.427002 17 H 4.023038 3.487154 2.140250 1.080787 5.614379 18 S 3.474088 3.473299 3.116878 2.740594 5.155481 19 O 4.459467 4.591063 4.011686 3.179090 6.445902 6 7 8 9 10 6 H 0.000000 7 C 3.452702 0.000000 8 C 4.226519 2.831642 0.000000 9 H 2.108122 4.231800 3.454672 0.000000 10 C 4.922487 2.435010 1.347731 4.604593 0.000000 11 C 4.604316 1.347323 2.439897 4.929840 1.456892 12 H 4.932593 3.921320 1.089738 3.717022 2.130253 13 H 6.006787 3.391591 2.133978 5.562707 1.089567 14 H 5.562557 2.134405 3.395278 6.012786 2.183887 15 O 2.497863 3.890487 4.311915 3.077330 4.946700 16 H 1.799265 2.695362 4.659545 3.743904 4.870077 17 H 3.732609 4.665170 2.703545 1.795211 4.046480 18 S 3.190939 4.554898 4.031281 2.747158 4.927769 19 O 3.881643 5.816074 4.930782 2.954277 6.009359 11 12 13 14 15 11 C 0.000000 12 H 3.442347 0.000000 13 H 2.182841 2.492028 0.000000 14 H 1.088244 4.305972 2.458242 0.000000 15 O 4.763020 4.911204 5.913779 5.647428 0.000000 16 H 4.038086 5.610496 5.929474 4.757380 3.087256 17 H 4.881881 2.440004 4.766608 5.940192 4.002486 18 S 5.156496 4.326201 5.793262 6.113898 1.416903 19 O 6.403470 4.981645 6.828745 7.402974 2.594812 16 17 18 19 16 H 0.000000 17 H 5.103532 0.000000 18 S 4.225499 3.166651 0.000000 19 O 5.250092 3.268427 1.414716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144533 0.6413752 0.5654407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5058245181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995931589853E-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 -0.000988707 0.000226591 0.000883540 2 6 -0.000650622 0.000117174 0.000512337 3 6 -0.000424815 0.000152544 0.000458740 4 6 -0.000647518 0.000292190 0.000947784 5 1 -0.000075145 -0.000013564 0.000046728 6 1 -0.000077516 0.000027493 0.000068600 7 6 -0.000614371 -0.000068855 0.000334705 8 6 -0.000027680 0.000045002 0.000017210 9 1 -0.000059183 0.000038831 0.000068901 10 6 0.000120695 -0.000111229 -0.000351833 11 6 -0.000183534 -0.000153328 -0.000132922 12 1 0.000014977 0.000009174 -0.000005392 13 1 0.000045289 -0.000009409 -0.000061585 14 1 -0.000006104 -0.000023607 -0.000027944 15 8 0.001528840 0.000208261 -0.001102910 16 1 -0.000111428 0.000006109 0.000111229 17 1 -0.000050868 0.000029003 0.000101287 18 16 0.002126575 0.000214500 -0.001619039 19 8 0.000081118 -0.000986881 -0.000249437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126575 RMS 0.000545379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03850 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212558 1.820888 1.077717 2 6 0 -1.013262 0.846179 0.609419 3 6 0 -0.680770 -0.595608 0.734026 4 6 0 0.437028 -1.036892 1.342573 5 1 0 -2.481765 2.258926 -0.182733 6 1 0 0.717476 1.644291 1.599486 7 6 0 -2.258337 1.195073 -0.092575 8 6 0 -1.623882 -1.555188 0.136391 9 1 0 1.122464 -0.402729 1.886920 10 6 0 -2.755695 -1.157466 -0.477581 11 6 0 -3.081219 0.257340 -0.601119 12 1 0 -1.368922 -2.610353 0.232168 13 1 0 -3.461057 -1.871062 -0.902249 14 1 0 -4.003538 0.516847 -1.117157 15 8 0 1.604602 1.192869 -0.719405 16 1 0 -0.425026 2.873629 0.950819 17 1 0 0.695838 -2.083230 1.421097 18 16 0 2.070102 -0.144371 -0.700067 19 8 0 3.231650 -0.755539 -0.173530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345544 0.000000 3 C 2.485316 1.484866 0.000000 4 C 2.942620 2.487331 1.347047 0.000000 5 H 2.632473 2.186289 3.497483 4.659220 0.000000 6 H 1.080922 2.147713 2.778715 2.708024 3.713384 7 C 2.438533 1.471304 2.525574 3.782369 1.090793 8 C 3.778336 2.522534 1.472217 2.443534 3.922406 9 H 2.716903 2.784440 2.148958 1.080879 4.935417 10 C 4.213916 2.869187 2.467588 3.677089 3.440015 11 C 3.673198 2.467504 2.876158 4.222681 2.130900 12 H 4.657040 3.495200 2.187376 2.640121 5.012029 13 H 5.301274 3.957302 3.469030 4.574946 4.305057 14 H 4.570507 3.468613 3.962982 5.308768 2.494751 15 O 2.631753 2.956210 3.245617 3.253739 4.257098 16 H 1.081439 2.138488 3.485399 4.023528 2.427545 17 H 4.023087 3.487303 2.140125 1.080728 5.614601 18 S 3.497612 3.493290 3.134890 2.763313 5.173293 19 O 4.479526 4.604105 4.019485 3.191808 6.459891 6 7 8 9 10 6 H 0.000000 7 C 3.452583 0.000000 8 C 4.226023 2.831766 0.000000 9 H 2.106401 4.230980 3.454697 0.000000 10 C 4.922089 2.435166 1.347645 4.604413 0.000000 11 C 4.603952 1.347254 2.439880 4.929197 1.457018 12 H 4.931998 3.921452 1.089747 3.717367 2.130203 13 H 6.006373 3.391650 2.133954 5.562745 1.089540 14 H 5.562307 2.134358 3.395215 6.012155 2.183917 15 O 2.523496 3.913466 4.325195 3.093755 4.959308 16 H 1.799264 2.695784 4.659933 3.742396 4.870531 17 H 3.731850 4.665365 2.703774 1.795296 4.046615 18 S 3.211985 4.571493 4.041730 2.767177 4.936008 19 O 3.901774 5.826783 4.930687 2.969612 6.008518 11 12 13 14 15 11 C 0.000000 12 H 3.442381 0.000000 13 H 2.182900 2.492083 0.000000 14 H 1.088262 4.305957 2.458167 0.000000 15 O 4.779761 4.920552 5.923006 5.662724 0.000000 16 H 4.038420 5.610834 5.929877 4.757804 3.119934 17 H 4.881985 2.440214 4.766836 5.940309 4.017515 18 S 5.167907 4.333245 5.797936 6.123747 1.416077 19 O 6.407891 4.976965 6.824056 7.406574 2.596451 16 17 18 19 16 H 0.000000 17 H 5.103719 0.000000 18 S 4.249636 3.185453 0.000000 19 O 5.273167 3.276575 1.414199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034586 0.6378755 0.5634180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1331612416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102189433720E-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 -0.000917958 0.000212984 0.000796219 2 6 -0.000611529 0.000110477 0.000473423 3 6 -0.000393462 0.000147404 0.000418651 4 6 -0.000580321 0.000283786 0.000840402 5 1 -0.000071286 -0.000013933 0.000043849 6 1 -0.000073480 0.000026392 0.000065305 7 6 -0.000582107 -0.000069181 0.000313067 8 6 -0.000018336 0.000045657 0.000013466 9 1 -0.000055052 0.000036679 0.000064458 10 6 0.000114906 -0.000104396 -0.000319722 11 6 -0.000177619 -0.000146881 -0.000111539 12 1 0.000015205 0.000009341 -0.000005353 13 1 0.000043195 -0.000008315 -0.000055727 14 1 -0.000006711 -0.000022639 -0.000024058 15 8 0.001449845 0.000202425 -0.000986477 16 1 -0.000102164 0.000006441 0.000097384 17 1 -0.000043735 0.000027955 0.000087947 18 16 0.001955244 0.000177517 -0.001475319 19 8 0.000055366 -0.000921714 -0.000235978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955244 RMS 0.000501967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30776 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224489 1.823562 1.087949 2 6 0 -1.021039 0.847773 0.615547 3 6 0 -0.685607 -0.593696 0.739450 4 6 0 0.429589 -1.033176 1.353320 5 1 0 -2.492725 2.257657 -0.175967 6 1 0 0.706431 1.648027 1.608441 7 6 0 -2.265809 1.194331 -0.088501 8 6 0 -1.624100 -1.554683 0.136498 9 1 0 1.114526 -0.396793 1.895512 10 6 0 -2.754219 -1.158884 -0.481656 11 6 0 -3.083713 0.255344 -0.602573 12 1 0 -1.366557 -2.609325 0.231224 13 1 0 -3.455514 -1.873437 -0.911354 14 1 0 -4.005167 0.513233 -1.120999 15 8 0 1.618779 1.194757 -0.728775 16 1 0 -0.440695 2.875978 0.965300 17 1 0 0.689649 -2.078994 1.433894 18 16 0 2.079284 -0.143378 -0.707217 19 8 0 3.232517 -0.764729 -0.175638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345296 0.000000 3 C 2.485401 1.485160 0.000000 4 C 2.942650 2.487288 1.346715 0.000000 5 H 2.632644 2.186350 3.497696 4.659208 0.000000 6 H 1.080896 2.147184 2.778172 2.707504 3.713537 7 C 2.438638 1.471475 2.525783 3.782302 1.090781 8 C 3.778454 2.522888 1.472351 2.443413 3.922510 9 H 2.715713 2.783504 2.148425 1.080784 4.934510 10 C 4.214046 2.869571 2.467730 3.676897 3.440142 11 C 3.673192 2.467674 2.876249 4.222452 2.130849 12 H 4.657122 3.495513 2.187407 2.639979 5.012142 13 H 5.301371 3.957661 3.469189 4.574802 4.305078 14 H 4.570551 3.468793 3.963085 5.308550 2.494710 15 O 2.663365 2.982656 3.265645 3.273068 4.282501 16 H 1.081373 2.138397 3.485631 4.023610 2.428094 17 H 4.023092 3.487421 2.140021 1.080675 5.614774 18 S 3.521199 3.513415 3.152816 2.785506 5.191383 19 O 4.499644 4.617237 4.027199 3.204089 6.474042 6 7 8 9 10 6 H 0.000000 7 C 3.452487 0.000000 8 C 4.225559 2.831871 0.000000 9 H 2.104814 4.230207 3.454694 0.000000 10 C 4.921723 2.435310 1.347568 4.604226 0.000000 11 C 4.603623 1.347195 2.439856 4.928583 1.457130 12 H 4.931436 3.921565 1.089757 3.717651 2.130160 13 H 6.005986 3.391708 2.133934 5.562755 1.089514 14 H 5.562082 2.134318 3.395153 6.011551 2.183943 15 O 2.549590 3.937001 4.338707 3.110335 4.972304 16 H 1.799275 2.696197 4.660270 3.740994 4.870954 17 H 3.731144 4.665519 2.703991 1.795386 4.046746 18 S 3.233593 4.588257 4.051998 2.787324 4.944176 19 O 3.922428 5.837560 4.930333 2.985118 6.007497 11 12 13 14 15 11 C 0.000000 12 H 3.442407 0.000000 13 H 2.182954 2.492138 0.000000 14 H 1.088278 4.305942 2.458102 0.000000 15 O 4.797068 4.929997 5.932588 5.678652 0.000000 16 H 4.038750 5.611118 5.930254 4.758221 3.152431 17 H 4.882068 2.440420 4.767055 5.940405 4.032104 18 S 5.179427 4.339975 5.802479 6.133751 1.415322 19 O 6.412300 4.971877 6.819111 7.410194 2.598018 16 17 18 19 16 H 0.000000 17 H 5.103822 0.000000 18 S 4.273653 3.203443 0.000000 19 O 5.296128 3.283910 1.413719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927302 0.6343940 0.5613714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7638192391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581641820E-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 -0.000855126 0.000200212 0.000721768 2 6 -0.000573223 0.000104374 0.000436151 3 6 -0.000362936 0.000141802 0.000380325 4 6 -0.000521405 0.000273739 0.000747146 5 1 -0.000067237 -0.000014102 0.000040618 6 1 -0.000069823 0.000025295 0.000062138 7 6 -0.000549136 -0.000068795 0.000290126 8 6 -0.000009521 0.000045814 0.000009120 9 1 -0.000051298 0.000034517 0.000060214 10 6 0.000107635 -0.000097854 -0.000288105 11 6 -0.000172013 -0.000140656 -0.000091994 12 1 0.000015393 0.000009478 -0.000005498 13 1 0.000040773 -0.000007375 -0.000050009 14 1 -0.000007266 -0.000021697 -0.000020523 15 8 0.001375600 0.000195642 -0.000884646 16 1 -0.000094217 0.000006500 0.000086021 17 1 -0.000037702 0.000026849 0.000076608 18 16 0.001799662 0.000146383 -0.001346835 19 8 0.000031840 -0.000860127 -0.000222625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799662 RMS 0.000462809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633588 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57702 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236529 1.826307 1.098032 2 6 0 -1.028941 0.849383 0.621649 3 6 0 -0.690436 -0.591696 0.744782 4 6 0 0.422350 -1.029304 1.363696 5 1 0 -2.503902 2.256299 -0.169209 6 1 0 0.695030 1.651947 1.617734 7 6 0 -2.273418 1.193537 -0.084416 8 6 0 -1.624209 -1.554135 0.136554 9 1 0 1.106492 -0.390783 1.904214 10 6 0 -2.752735 -1.160327 -0.485622 11 6 0 -3.086337 0.253265 -0.603884 12 1 0 -1.363970 -2.608223 0.230166 13 1 0 -3.449926 -1.875871 -0.920258 14 1 0 -4.006997 0.509484 -1.124576 15 8 0 1.633339 1.196758 -0.737893 16 1 0 -0.456373 2.878349 0.979247 17 1 0 0.683854 -2.074578 1.445999 18 16 0 2.088426 -0.142464 -0.714308 19 8 0 3.233226 -0.774050 -0.177769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345079 0.000000 3 C 2.485470 1.485415 0.000000 4 C 2.942654 2.487237 1.346420 0.000000 5 H 2.632826 2.186407 3.497873 4.659178 0.000000 6 H 1.080877 2.146712 2.777678 2.707026 3.713701 7 C 2.438749 1.471629 2.525957 3.782223 1.090769 8 C 3.778556 2.523204 1.472468 2.443303 3.922595 9 H 2.714613 2.782636 2.147929 1.080703 4.933667 10 C 4.214171 2.869921 2.467855 3.676725 3.440257 11 C 3.673198 2.467826 2.876317 4.222231 2.130802 12 H 4.657185 3.495790 2.187432 2.639852 5.012237 13 H 5.301465 3.957986 3.469329 4.574674 4.305097 14 H 4.570606 3.468955 3.963165 5.308341 2.494671 15 O 2.695063 3.009446 3.285853 3.292191 4.308456 16 H 1.081311 2.138321 3.485825 4.023644 2.428636 17 H 4.023070 3.487516 2.139933 1.080628 5.614907 18 S 3.544863 3.533627 3.170619 2.807204 5.209671 19 O 4.519814 4.630407 4.034783 3.215943 6.488276 6 7 8 9 10 6 H 0.000000 7 C 3.452411 0.000000 8 C 4.225130 2.831960 0.000000 9 H 2.103358 4.229481 3.454669 0.000000 10 C 4.921389 2.435443 1.347500 4.604036 0.000000 11 C 4.603328 1.347143 2.439827 4.927998 1.457229 12 H 4.930910 3.921662 1.089766 3.717884 2.130123 13 H 6.005627 3.391764 2.133918 5.562739 1.089489 14 H 5.561883 2.134282 3.395092 6.010975 2.183966 15 O 2.576160 3.961035 4.352435 3.127073 4.985693 16 H 1.799294 2.696595 4.660567 3.739698 4.871347 17 H 3.730496 4.665640 2.704194 1.795480 4.046870 18 S 3.255746 4.605143 4.062073 2.807581 4.952290 19 O 3.943568 5.848353 4.929707 3.000757 6.006305 11 12 13 14 15 11 C 0.000000 12 H 3.442426 0.000000 13 H 2.183004 2.492192 0.000000 14 H 1.088294 4.305928 2.458047 0.000000 15 O 4.814923 4.939523 5.942549 5.695197 0.000000 16 H 4.039070 5.611358 5.930606 4.758627 3.184842 17 H 4.882131 2.440617 4.767262 5.940481 4.046300 18 S 5.191047 4.346382 5.806931 6.143903 1.414629 19 O 6.416683 4.966368 6.813942 7.413820 2.599511 16 17 18 19 16 H 0.000000 17 H 5.103867 0.000000 18 S 4.297609 3.220685 0.000000 19 O 5.319008 3.290486 1.413273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822596 0.6309342 0.5593041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3979145635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790146858E-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 -0.000798741 0.000187859 0.000657937 2 6 -0.000536278 0.000098698 0.000401185 3 6 -0.000333941 0.000135852 0.000344659 4 6 -0.000469870 0.000262681 0.000666383 5 1 -0.000063120 -0.000014084 0.000037240 6 1 -0.000066472 0.000024153 0.000059107 7 6 -0.000516133 -0.000067830 0.000266891 8 6 -0.000001608 0.000045541 0.000004934 9 1 -0.000047903 0.000032388 0.000056197 10 6 0.000099618 -0.000091656 -0.000257967 11 6 -0.000166400 -0.000134666 -0.000074714 12 1 0.000015488 0.000009588 -0.000005695 13 1 0.000038179 -0.000006575 -0.000044602 14 1 -0.000007720 -0.000020779 -0.000017389 15 8 0.001305441 0.000188171 -0.000795597 16 1 -0.000087285 0.000006341 0.000076618 17 1 -0.000032609 0.000025731 0.000066997 18 16 0.001659091 0.000120826 -0.001232512 19 8 0.000010264 -0.000802239 -0.000209672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659091 RMS 0.000427541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84629 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248682 1.829112 1.108003 2 6 0 -1.036942 0.851006 0.627707 3 6 0 -0.695240 -0.589620 0.750007 4 6 0 0.415297 -1.025297 1.373730 5 1 0 -2.515231 2.254858 -0.162531 6 1 0 0.683286 1.656025 1.627365 7 6 0 -2.281129 1.192694 -0.080356 8 6 0 -1.624212 -1.553545 0.136556 9 1 0 1.098375 -0.384712 1.913012 10 6 0 -2.751258 -1.161791 -0.489455 11 6 0 -3.089082 0.251109 -0.605050 12 1 0 -1.361166 -2.607051 0.228985 13 1 0 -3.444334 -1.878357 -0.928902 14 1 0 -4.009021 0.505609 -1.127888 15 8 0 1.648264 1.198863 -0.746776 16 1 0 -0.472091 2.880739 0.992756 17 1 0 0.678421 -2.070006 1.457477 18 16 0 2.097526 -0.141620 -0.721347 19 8 0 3.233761 -0.783483 -0.179914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344890 0.000000 3 C 2.485526 1.485638 0.000000 4 C 2.942640 2.487180 1.346157 0.000000 5 H 2.633014 2.186462 3.498021 4.659132 0.000000 6 H 1.080861 2.146289 2.777231 2.706591 3.713872 7 C 2.438865 1.471768 2.526101 3.782137 1.090756 8 C 3.778646 2.523486 1.472570 2.443204 3.922665 9 H 2.713599 2.781831 2.147469 1.080633 4.932885 10 C 4.214292 2.870241 2.467965 3.676569 3.440361 11 C 3.673216 2.467963 2.876366 4.222020 2.130760 12 H 4.657234 3.496035 2.187452 2.639736 5.012316 13 H 5.301556 3.958281 3.469451 4.574558 4.305116 14 H 4.570669 3.469101 3.963225 5.308140 2.494633 15 O 2.726870 3.036535 3.306213 3.311139 4.334878 16 H 1.081255 2.138254 3.485988 4.023644 2.429164 17 H 4.023031 3.487593 2.139860 1.080586 5.615006 18 S 3.568613 3.553891 3.188279 2.828449 5.228089 19 O 4.540021 4.643567 4.042201 3.227387 6.502518 6 7 8 9 10 6 H 0.000000 7 C 3.452353 0.000000 8 C 4.224737 2.832034 0.000000 9 H 2.102023 4.228802 3.454627 0.000000 10 C 4.921088 2.435567 1.347439 4.603843 0.000000 11 C 4.603067 1.347098 2.439795 4.927443 1.457318 12 H 4.930422 3.921745 1.089776 3.718074 2.130091 13 H 6.005298 3.391818 2.133904 5.562702 1.089465 14 H 5.561710 2.134250 3.395032 6.010427 2.183984 15 O 2.603214 3.985509 4.366364 3.143972 4.999470 16 H 1.799319 2.696976 4.660830 3.738502 4.871714 17 H 3.729905 4.665734 2.704382 1.795575 4.046985 18 S 3.278422 4.622108 4.071960 2.827939 4.960365 19 O 3.965145 5.859112 4.928799 3.016493 6.004947 11 12 13 14 15 11 C 0.000000 12 H 3.442439 0.000000 13 H 2.183051 2.492245 0.000000 14 H 1.088310 4.305913 2.457999 0.000000 15 O 4.833298 4.949117 5.952899 5.712331 0.000000 16 H 4.039378 5.611562 5.930935 4.759017 3.217232 17 H 4.882178 2.440803 4.767456 5.940539 4.060152 18 S 5.202755 4.352473 5.811328 6.154193 1.413994 19 O 6.421017 4.960439 6.808574 7.417433 2.600929 16 17 18 19 16 H 0.000000 17 H 5.103873 0.000000 18 S 4.321543 3.237252 0.000000 19 O 5.341818 3.296355 1.412858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720356 0.6274990 0.5572194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0355679401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833138322E-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 -0.000747532 0.000175728 0.000602691 2 6 -0.000501041 0.000093314 0.000368893 3 6 -0.000306946 0.000129634 0.000312237 4 6 -0.000424820 0.000250990 0.000596565 5 1 -0.000059030 -0.000013909 0.000033869 6 1 -0.000063361 0.000022953 0.000056176 7 6 -0.000483648 -0.000066433 0.000244147 8 6 0.000005114 0.000044888 0.000001449 9 1 -0.000044837 0.000030303 0.000052422 10 6 0.000091444 -0.000085831 -0.000229961 11 6 -0.000160482 -0.000128857 -0.000059951 12 1 0.000015455 0.000009664 -0.000005843 13 1 0.000035550 -0.000005893 -0.000039616 14 1 -0.000008027 -0.000019880 -0.000014688 15 8 0.001238824 0.000180245 -0.000717498 16 1 -0.000081132 0.000006022 0.000068736 17 1 -0.000028322 0.000024616 0.000058861 18 16 0.001532374 0.000100361 -0.001131150 19 8 -0.000009580 -0.000747915 -0.000197338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532374 RMS 0.000395759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006097489 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11556 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260944 1.831964 1.117886 2 6 0 -1.045020 0.852637 0.633709 3 6 0 -0.700009 -0.587477 0.755118 4 6 0 0.408416 -1.021175 1.383453 5 1 0 -2.526655 2.253340 -0.155991 6 1 0 0.671220 1.660236 1.637323 7 6 0 -2.288909 1.191806 -0.076349 8 6 0 -1.624114 -1.552919 0.136508 9 1 0 1.090183 -0.378592 1.921896 10 6 0 -2.749800 -1.163276 -0.493137 11 6 0 -3.091935 0.248883 -0.606080 12 1 0 -1.358158 -2.605812 0.227690 13 1 0 -3.438768 -1.880889 -0.937254 14 1 0 -4.011221 0.501617 -1.130950 15 8 0 1.663531 1.201068 -0.755436 16 1 0 -0.487860 2.883137 1.005899 17 1 0 0.673315 -2.065301 1.468390 18 16 0 2.106582 -0.140833 -0.728343 19 8 0 3.234112 -0.793012 -0.182065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344724 0.000000 3 C 2.485572 1.485833 0.000000 4 C 2.942613 2.487119 1.345921 0.000000 5 H 2.633205 2.186513 3.498142 4.659075 0.000000 6 H 1.080849 2.145912 2.776826 2.706193 3.714048 7 C 2.438983 1.471896 2.526220 3.782045 1.090744 8 C 3.778725 2.523739 1.472660 2.443113 3.922722 9 H 2.712662 2.781087 2.147042 1.080574 4.932160 10 C 4.214411 2.870533 2.468062 3.676426 3.440455 11 C 3.673242 2.468087 2.876398 4.221817 2.130720 12 H 4.657272 3.496252 2.187469 2.639630 5.012381 13 H 5.301644 3.958549 3.469559 4.574452 4.305133 14 H 4.570739 3.469234 3.963269 5.307947 2.494597 15 O 2.758798 3.063882 3.326708 3.329943 4.361682 16 H 1.081202 2.138197 3.486124 4.023619 2.429674 17 H 4.022980 3.487654 2.139799 1.080549 5.615077 18 S 3.592446 3.574180 3.205792 2.849290 5.246574 19 O 4.560240 4.656674 4.049428 3.238436 6.516700 6 7 8 9 10 6 H 0.000000 7 C 3.452312 0.000000 8 C 4.224378 2.832097 0.000000 9 H 2.100793 4.228167 3.454571 0.000000 10 C 4.920819 2.435681 1.347384 4.603649 0.000000 11 C 4.602837 1.347059 2.439760 4.926915 1.457397 12 H 4.929970 3.921816 1.089785 3.718227 2.130063 13 H 6.004999 3.391870 2.133893 5.562646 1.089442 14 H 5.561563 2.134221 3.394974 6.009905 2.184000 15 O 2.630744 4.010364 4.380481 3.161037 5.013622 16 H 1.799347 2.697339 4.661063 3.737399 4.872057 17 H 3.729366 4.665805 2.704556 1.795671 4.047092 18 S 3.301590 4.639112 4.081672 2.848396 4.968416 19 O 3.987107 5.869790 4.927606 3.032297 6.003421 11 12 13 14 15 11 C 0.000000 12 H 3.442447 0.000000 13 H 2.183094 2.492298 0.000000 14 H 1.088324 4.305899 2.457957 0.000000 15 O 4.852155 4.958778 5.963637 5.730013 0.000000 16 H 4.039675 5.611737 5.931243 4.759394 3.249637 17 H 4.882211 2.440978 4.767637 5.940582 4.073708 18 S 5.214538 4.358273 5.815698 6.164604 1.413410 19 O 6.425278 4.954098 6.803022 7.421004 2.602275 16 17 18 19 16 H 0.000000 17 H 5.103849 0.000000 18 S 4.345472 3.253224 0.000000 19 O 5.364551 3.301576 1.412473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620443 0.6240907 0.5551209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6768890526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726630705E-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 -0.000700450 0.000163765 0.000554252 2 6 -0.000467698 0.000088096 0.000339420 3 6 -0.000282203 0.000123193 0.000283310 4 6 -0.000385468 0.000238879 0.000536304 5 1 -0.000055042 -0.000013612 0.000030622 6 1 -0.000060423 0.000021699 0.000053299 7 6 -0.000452058 -0.000064740 0.000222412 8 6 0.000010506 0.000043903 -0.000001006 9 1 -0.000042062 0.000028271 0.000048896 10 6 0.000083540 -0.000080373 -0.000204447 11 6 -0.000154057 -0.000123177 -0.000047763 12 1 0.000015268 0.000009697 -0.000005876 13 1 0.000032987 -0.000005301 -0.000035105 14 1 -0.000008159 -0.000018992 -0.000012420 15 8 0.001175300 0.000172071 -0.000648591 16 1 -0.000075574 0.000005595 0.000062028 17 1 -0.000024723 0.000023508 0.000051978 18 16 0.001418207 0.000084392 -0.001041514 19 8 -0.000027890 -0.000696874 -0.000185798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418207 RMS 0.000367059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378946 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38482 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273305 1.834846 1.127699 2 6 0 -1.053155 0.854269 0.639649 3 6 0 -0.704737 -0.585279 0.760123 4 6 0 0.401687 -1.016960 1.392900 5 1 0 -2.538124 2.251752 -0.149629 6 1 0 0.658857 1.664551 1.647591 7 6 0 -2.296730 1.190874 -0.072416 8 6 0 -1.623924 -1.552262 0.136421 9 1 0 1.081925 -0.372440 1.930861 10 6 0 -2.748367 -1.164780 -0.496664 11 6 0 -3.094879 0.246593 -0.606987 12 1 0 -1.354970 -2.604514 0.226303 13 1 0 -3.433247 -1.883460 -0.945298 14 1 0 -4.013571 0.497521 -1.133790 15 8 0 1.679113 1.203367 -0.763880 16 1 0 -0.503680 2.885534 1.018731 17 1 0 0.668502 -2.060485 1.478805 18 16 0 2.115597 -0.140089 -0.735310 19 8 0 3.234265 -0.802620 -0.184219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344578 0.000000 3 C 2.485609 1.486004 0.000000 4 C 2.942575 2.487056 1.345708 0.000000 5 H 2.633397 2.186562 3.498242 4.659009 0.000000 6 H 1.080840 2.145574 2.776459 2.705828 3.714228 7 C 2.439103 1.472012 2.526318 3.781949 1.090732 8 C 3.778797 2.523966 1.472740 2.443028 3.922768 9 H 2.711794 2.780397 2.146646 1.080524 4.931488 10 C 4.214527 2.870802 2.468148 3.676294 3.440541 11 C 3.673277 2.468200 2.876418 4.221622 2.130684 12 H 4.657299 3.496445 2.187482 2.639531 5.012434 13 H 5.301731 3.958795 3.469654 4.574354 4.305150 14 H 4.570816 3.469354 3.963299 5.307760 2.494562 15 O 2.790838 3.091448 3.347325 3.348637 4.388793 16 H 1.081153 2.138145 3.486237 4.023575 2.430166 17 H 4.022920 3.487703 2.139748 1.080516 5.615126 18 S 3.616356 3.594474 3.223166 2.869786 5.265078 19 O 4.580437 4.669690 4.056447 3.249115 6.530763 6 7 8 9 10 6 H 0.000000 7 C 3.452287 0.000000 8 C 4.224051 2.832150 0.000000 9 H 2.099657 4.227573 3.454506 0.000000 10 C 4.920580 2.435788 1.347334 4.603456 0.000000 11 C 4.602636 1.347024 2.439722 4.926415 1.457468 12 H 4.929551 3.921876 1.089794 3.718351 2.130040 13 H 6.004729 3.391920 2.133884 5.562576 1.089420 14 H 5.561440 2.134197 3.394917 6.009409 2.184014 15 O 2.658722 4.035543 4.394779 3.178275 5.028130 16 H 1.799377 2.697685 4.661271 3.736378 4.872379 17 H 3.728871 4.665857 2.704718 1.795765 4.047191 18 S 3.325212 4.656127 4.091230 2.868960 4.976453 19 O 4.009387 5.880342 4.926132 3.048145 6.001722 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183134 2.492349 0.000000 14 H 1.088339 4.305884 2.457921 0.000000 15 O 4.871450 4.968509 5.974750 5.748191 0.000000 16 H 4.039961 5.611887 5.931533 4.759757 3.282068 17 H 4.882230 2.441141 4.767804 5.940611 4.087016 18 S 5.226380 4.363820 5.820061 6.175114 1.412873 19 O 6.429436 4.947366 6.797292 7.424499 2.603553 16 17 18 19 16 H 0.000000 17 H 5.103802 0.000000 18 S 4.369401 3.268687 0.000000 19 O 5.387189 3.306209 1.412115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522689 0.6207115 0.5530123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3219673118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112484567084E-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=1.45D-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 -0.000656633 0.000151978 0.000511130 2 6 -0.000436298 0.000082975 0.000312698 3 6 -0.000259767 0.000116550 0.000257901 4 6 -0.000351137 0.000226479 0.000484393 5 1 -0.000051199 -0.000013228 0.000027565 6 1 -0.000057597 0.000020401 0.000050428 7 6 -0.000421642 -0.000062873 0.000202011 8 6 0.000014503 0.000042621 -0.000002306 9 1 -0.000039552 0.000026289 0.000045627 10 6 0.000076203 -0.000075278 -0.000181554 11 6 -0.000147005 -0.000117555 -0.000038046 12 1 0.000014921 0.000009677 -0.000005759 13 1 0.000030559 -0.000004775 -0.000031079 14 1 -0.000008106 -0.000018106 -0.000010568 15 8 0.001114493 0.000163810 -0.000587269 16 1 -0.000070469 0.000005103 0.000056213 17 1 -0.000021717 0.000022407 0.000046168 18 16 0.001315267 0.000072329 -0.000962377 19 8 -0.000044823 -0.000648804 -0.000175176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315267 RMS 0.000341057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006704875 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65409 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285749 1.837745 1.137450 2 6 0 -1.061331 0.855894 0.645528 3 6 0 -0.709428 -0.583040 0.765034 4 6 0 0.395090 -1.012673 1.402112 5 1 0 -2.549598 2.250098 -0.143469 6 1 0 0.646232 1.668941 1.658135 7 6 0 -2.304568 1.189900 -0.068570 8 6 0 -1.623657 -1.551579 0.136314 9 1 0 1.073602 -0.366270 1.939909 10 6 0 -2.746961 -1.166300 -0.500034 11 6 0 -3.097895 0.244245 -0.607793 12 1 0 -1.351633 -2.603164 0.224855 13 1 0 -3.427782 -1.886065 -0.953035 14 1 0 -4.016041 0.493334 -1.136445 15 8 0 1.694984 1.205756 -0.772114 16 1 0 -0.519537 2.887919 1.031282 17 1 0 0.663940 -2.055582 1.488791 18 16 0 2.124573 -0.139372 -0.742265 19 8 0 3.234208 -0.812291 -0.186373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344450 0.000000 3 C 2.485638 1.486153 0.000000 4 C 2.942528 2.486991 1.345516 0.000000 5 H 2.633590 2.186608 3.498324 4.658935 0.000000 6 H 1.080832 2.145272 2.776124 2.705489 3.714411 7 C 2.439224 1.472119 2.526397 3.781849 1.090719 8 C 3.778860 2.524170 1.472810 2.442950 3.922804 9 H 2.710988 2.779757 2.146280 1.080481 4.930864 10 C 4.214641 2.871050 2.468223 3.676172 3.440620 11 C 3.673320 2.468303 2.876426 4.221433 2.130651 12 H 4.657318 3.496617 2.187492 2.639439 5.012478 13 H 5.301816 3.959019 3.469738 4.574263 4.305165 14 H 4.570899 3.469465 3.963318 5.307580 2.494529 15 O 2.822967 3.119196 3.368058 3.367256 4.416143 16 H 1.081108 2.138100 3.486331 4.023515 2.430638 17 H 4.022852 3.487742 2.139706 1.080487 5.615155 18 S 3.640326 3.614763 3.240425 2.890004 5.283559 19 O 4.600575 4.682580 4.063249 3.259452 6.544652 6 7 8 9 10 6 H 0.000000 7 C 3.452276 0.000000 8 C 4.223752 2.832194 0.000000 9 H 2.098601 4.227018 3.454434 0.000000 10 C 4.920370 2.435888 1.347290 4.603267 0.000000 11 C 4.602464 1.346994 2.439683 4.925941 1.457533 12 H 4.929162 3.921928 1.089803 3.718450 2.130020 13 H 6.004487 3.391969 2.133876 5.562495 1.089399 14 H 5.561342 2.134175 3.394861 6.008938 2.184025 15 O 2.687105 4.060990 4.409253 3.195693 5.042971 16 H 1.799408 2.698013 4.661457 3.735430 4.872682 17 H 3.728412 4.665893 2.704868 1.795857 4.047282 18 S 3.349240 4.673127 4.100666 2.889651 4.984486 19 O 4.031915 5.890728 4.924381 3.064021 5.999840 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183171 2.492399 0.000000 14 H 1.088352 4.305869 2.457891 0.000000 15 O 4.891134 4.978323 5.986219 5.766809 0.000000 16 H 4.040236 5.612014 5.931806 4.760107 3.314515 17 H 4.882239 2.441293 4.767959 5.940627 4.100130 18 S 5.238265 4.369165 5.824432 6.185696 1.412377 19 O 6.433458 4.940270 6.791382 7.427879 2.604768 16 17 18 19 16 H 0.000000 17 H 5.103736 0.000000 18 S 4.393322 3.283736 0.000000 19 O 5.409698 3.310321 1.411780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426909 0.6173628 0.5508971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9708633342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114118999541E-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 -0.000615391 0.000140430 0.000472115 2 6 -0.000406792 0.000077868 0.000288534 3 6 -0.000239602 0.000109735 0.000235852 4 6 -0.000321243 0.000213872 0.000439782 5 1 -0.000047528 -0.000012790 0.000024739 6 1 -0.000054834 0.000019084 0.000047527 7 6 -0.000392553 -0.000060930 0.000183084 8 6 0.000017158 0.000041070 -0.000002471 9 1 -0.000037277 0.000024364 0.000042618 10 6 0.000069574 -0.000070531 -0.000161233 11 6 -0.000139332 -0.000111945 -0.000030584 12 1 0.000014425 0.000009594 -0.000005488 13 1 0.000028310 -0.000004294 -0.000027519 14 1 -0.000007878 -0.000017220 -0.000009085 15 8 0.001056090 0.000155649 -0.000532123 16 1 -0.000065717 0.000004581 0.000051083 17 1 -0.000019223 0.000021303 0.000041277 18 16 0.001222339 0.000063555 -0.000892530 19 8 -0.000060525 -0.000603393 -0.000165579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222339 RMS 0.000317404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007085308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92336 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298254 1.840643 1.147135 2 6 0 -1.069536 0.857506 0.651349 3 6 0 -0.714087 -0.580774 0.769871 4 6 0 0.388599 -1.008335 1.411133 5 1 0 -2.561041 2.248384 -0.137526 6 1 0 0.633385 1.673378 1.668915 7 6 0 -2.312400 1.188887 -0.064821 8 6 0 -1.623329 -1.550876 0.136206 9 1 0 1.065211 -0.360102 1.949049 10 6 0 -2.745582 -1.167835 -0.503253 11 6 0 -3.100959 0.241845 -0.608518 12 1 0 -1.348180 -2.601772 0.223387 13 1 0 -3.422376 -1.888696 -0.960478 14 1 0 -4.018594 0.489068 -1.138959 15 8 0 1.711118 1.208234 -0.780135 16 1 0 -0.535408 2.890278 1.043570 17 1 0 0.659585 -2.050613 1.498421 18 16 0 2.133518 -0.138665 -0.749227 19 8 0 3.233927 -0.822010 -0.188528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344336 0.000000 3 C 2.485660 1.486284 0.000000 4 C 2.942472 2.486925 1.345341 0.000000 5 H 2.633782 2.186652 3.498391 4.658856 0.000000 6 H 1.080825 2.145001 2.775817 2.705172 3.714595 7 C 2.439345 1.472216 2.526462 3.781748 1.090707 8 C 3.778916 2.524354 1.472872 2.442877 3.922832 9 H 2.710237 2.779163 2.145940 1.080446 4.930284 10 C 4.214752 2.871279 2.468291 3.676059 3.440692 11 C 3.673368 2.468397 2.876424 4.221251 2.130621 12 H 4.657328 3.496770 2.187499 2.639353 5.012514 13 H 5.301900 3.959225 3.469812 4.574178 4.305180 14 H 4.570986 3.469566 3.963327 5.307404 2.494498 15 O 2.855151 3.147093 3.388906 3.385837 4.443670 16 H 1.081065 2.138058 3.486407 4.023441 2.431091 17 H 4.022777 3.487772 2.139670 1.080461 5.615170 18 S 3.664337 3.635042 3.257603 2.910021 5.301987 19 O 4.620608 4.695313 4.069833 3.269483 6.558320 6 7 8 9 10 6 H 0.000000 7 C 3.452277 0.000000 8 C 4.223479 2.832231 0.000000 9 H 2.097616 4.226499 3.454358 0.000000 10 C 4.920185 2.435982 1.347249 4.603082 0.000000 11 C 4.602317 1.346968 2.439642 4.925492 1.457591 12 H 4.928799 3.921973 1.089811 3.718528 2.130003 13 H 6.004271 3.392015 2.133871 5.562408 1.089378 14 H 5.561264 2.134155 3.394807 6.008491 2.184035 15 O 2.715826 4.086654 4.423902 3.213303 5.058116 16 H 1.799439 2.698325 4.661623 3.734548 4.872967 17 H 3.727984 4.665917 2.705007 1.795947 4.047365 18 S 3.373619 4.690095 4.110016 2.910499 4.992526 19 O 4.054611 5.900910 4.922361 3.079922 5.997764 11 12 13 14 15 11 C 0.000000 12 H 3.442449 0.000000 13 H 2.183206 2.492448 0.000000 14 H 1.088366 4.305855 2.457864 0.000000 15 O 4.911155 4.988236 5.998021 5.785806 0.000000 16 H 4.040501 5.612121 5.932064 4.760444 3.346946 17 H 4.882239 2.441436 4.768103 5.940633 4.113104 18 S 5.250175 4.374368 5.828824 6.196323 1.411918 19 O 6.437310 4.932842 6.785285 7.431104 2.605923 16 17 18 19 16 H 0.000000 17 H 5.103656 0.000000 18 S 4.417215 3.298476 0.000000 19 O 5.432037 3.313985 1.411468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332900 0.6140455 0.5487786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6236048174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640325615E-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 -0.000576198 0.000129186 0.000436243 2 6 -0.000379092 0.000072745 0.000266643 3 6 -0.000221569 0.000102763 0.000216871 4 6 -0.000295316 0.000201126 0.000401578 5 1 -0.000044043 -0.000012323 0.000022153 6 1 -0.000052096 0.000017762 0.000044588 7 6 -0.000364858 -0.000058974 0.000165649 8 6 0.000018597 0.000039273 -0.000001608 9 1 -0.000035220 0.000022495 0.000039883 10 6 0.000063696 -0.000066100 -0.000143337 11 6 -0.000131120 -0.000106350 -0.000025052 12 1 0.000013798 0.000009442 -0.000005075 13 1 0.000026254 -0.000003843 -0.000024387 14 1 -0.000007495 -0.000016331 -0.000007925 15 8 0.000999877 0.000147691 -0.000481968 16 1 -0.000061235 0.000004055 0.000046473 17 1 -0.000017177 0.000020189 0.000037180 18 16 0.001138288 0.000057591 -0.000830845 19 8 -0.000075091 -0.000560396 -0.000157062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138288 RMS 0.000295796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007539382 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19263 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310795 1.843527 1.156745 2 6 0 -1.077758 0.859095 0.657114 3 6 0 -0.718723 -0.578493 0.774660 4 6 0 0.382187 -1.003969 1.420013 5 1 0 -2.572426 2.246612 -0.131806 6 1 0 0.620361 1.677837 1.679876 7 6 0 -2.320207 1.187834 -0.061173 8 6 0 -1.622958 -1.550163 0.136120 9 1 0 1.056746 -0.353956 1.958298 10 6 0 -2.744227 -1.169384 -0.506331 11 6 0 -3.104051 0.239399 -0.609187 12 1 0 -1.344648 -2.600347 0.221938 13 1 0 -3.417025 -1.891348 -0.967647 14 1 0 -4.021196 0.484736 -1.141374 15 8 0 1.727489 1.210800 -0.787935 16 1 0 -0.551264 2.892601 1.055593 17 1 0 0.655391 -2.045605 1.507772 18 16 0 2.142439 -0.137950 -0.756219 19 8 0 3.233410 -0.831763 -0.190689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344235 0.000000 3 C 2.485674 1.486399 0.000000 4 C 2.942409 2.486858 1.345182 0.000000 5 H 2.633973 2.186694 3.498444 4.658772 0.000000 6 H 1.080820 2.144758 2.775534 2.704873 3.714779 7 C 2.439466 1.472306 2.526514 3.781646 1.090695 8 C 3.778965 2.524520 1.472927 2.442808 3.922853 9 H 2.709536 2.778610 2.145625 1.080416 4.929744 10 C 4.214861 2.871490 2.468351 3.675953 3.440758 11 C 3.673421 2.468483 2.876416 4.221075 2.130592 12 H 4.657331 3.496905 2.187504 2.639273 5.012543 13 H 5.301981 3.959414 3.469878 4.574098 4.305194 14 H 4.571077 3.469659 3.963328 5.307234 2.494469 15 O 2.887339 3.175102 3.409872 3.404420 4.471318 16 H 1.081024 2.138020 3.486468 4.023356 2.431525 17 H 4.022696 3.487794 2.139641 1.080438 5.615171 18 S 3.688365 3.655307 3.274739 2.929925 5.320336 19 O 4.640489 4.707859 4.076199 3.279251 6.571727 6 7 8 9 10 6 H 0.000000 7 C 3.452288 0.000000 8 C 4.223227 2.832262 0.000000 9 H 2.096695 4.226013 3.454280 0.000000 10 C 4.920023 2.436070 1.347213 4.602903 0.000000 11 C 4.602191 1.346945 2.439601 4.925066 1.457643 12 H 4.928458 3.922012 1.089820 3.718590 2.129989 13 H 6.004078 3.392060 2.133867 5.562316 1.089358 14 H 5.561205 2.134138 3.394753 6.008066 2.184042 15 O 2.744804 4.112487 4.438725 3.231122 5.073542 16 H 1.799468 2.698622 4.661771 3.733725 4.873235 17 H 3.727582 4.665930 2.705137 1.796034 4.047441 18 S 3.398287 4.707015 4.119323 2.931550 5.000580 19 O 4.077392 5.910855 4.920082 3.095854 5.995479 11 12 13 14 15 11 C 0.000000 12 H 3.442445 0.000000 13 H 2.183239 2.492497 0.000000 14 H 1.088379 4.305841 2.457840 0.000000 15 O 4.931466 4.998270 6.010129 5.805125 0.000000 16 H 4.040755 5.612211 5.932307 4.760768 3.379315 17 H 4.882230 2.441570 4.768235 5.940628 4.125996 18 S 5.262097 4.379493 5.833245 6.206970 1.411494 19 O 6.440958 4.925115 6.778988 7.434129 2.607022 16 17 18 19 16 H 0.000000 17 H 5.103564 0.000000 18 S 4.441051 3.313021 0.000000 19 O 5.454160 3.317283 1.411176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240452 0.6107604 0.5466598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2801855303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057556066E-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 -0.000538660 0.000118331 0.000402777 2 6 -0.000353077 0.000067573 0.000246687 3 6 -0.000205497 0.000095651 0.000200657 4 6 -0.000272948 0.000188304 0.000369016 5 1 -0.000040748 -0.000011842 0.000019805 6 1 -0.000049355 0.000016453 0.000041608 7 6 -0.000338595 -0.000057063 0.000149676 8 6 0.000018988 0.000037259 0.000000089 9 1 -0.000033366 0.000020679 0.000037410 10 6 0.000058533 -0.000061981 -0.000127626 11 6 -0.000122504 -0.000100763 -0.000021126 12 1 0.000013067 0.000009223 -0.000004551 13 1 0.000024397 -0.000003410 -0.000021643 14 1 -0.000006987 -0.000015443 -0.000007029 15 8 0.000945693 0.000140078 -0.000435850 16 1 -0.000056971 0.000003550 0.000042263 17 1 -0.000015529 0.000019065 0.000033773 18 16 0.001062210 0.000053933 -0.000776252 19 8 -0.000088653 -0.000519597 -0.000149685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062210 RMS 0.000275981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008072038 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46190 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323342 1.846382 1.166260 2 6 0 -1.085983 0.860653 0.662827 3 6 0 -0.723350 -0.576212 0.779426 4 6 0 0.375819 -0.999599 1.428807 5 1 0 -2.583728 2.244788 -0.126309 6 1 0 0.607211 1.682293 1.690957 7 6 0 -2.327972 1.186742 -0.057631 8 6 0 -1.622560 -1.549446 0.136077 9 1 0 1.048189 -0.347851 1.967683 10 6 0 -2.742892 -1.170947 -0.509279 11 6 0 -3.107149 0.236914 -0.609821 12 1 0 -1.341072 -2.598900 0.220549 13 1 0 -3.411726 -1.894015 -0.974568 14 1 0 -4.023812 0.480350 -1.143733 15 8 0 1.744074 1.213455 -0.795501 16 1 0 -0.567065 2.894878 1.067338 17 1 0 0.651302 -2.040582 1.516928 18 16 0 2.151345 -0.137210 -0.763262 19 8 0 3.232644 -0.841539 -0.192862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344146 0.000000 3 C 2.485681 1.486500 0.000000 4 C 2.942340 2.486791 1.345036 0.000000 5 H 2.634162 2.186733 3.498486 4.658685 0.000000 6 H 1.080815 2.144540 2.775270 2.704590 3.714963 7 C 2.439585 1.472389 2.526556 3.781543 1.090683 8 C 3.779007 2.524670 1.472976 2.442744 3.922869 9 H 2.708881 2.778097 2.145332 1.080390 4.929239 10 C 4.214965 2.871685 2.468405 3.675853 3.440820 11 C 3.673478 2.468561 2.876401 4.220904 2.130566 12 H 4.657325 3.497026 2.187508 2.639198 5.012566 13 H 5.302059 3.959588 3.469937 4.574023 4.305208 14 H 4.571170 3.469745 3.963322 5.307067 2.494441 15 O 2.919471 3.203188 3.430959 3.423050 4.499037 16 H 1.080986 2.137984 3.486515 4.023262 2.431942 17 H 4.022610 3.487810 2.139616 1.080418 5.615162 18 S 3.712380 3.675562 3.291881 2.949809 5.338589 19 O 4.660168 4.720191 4.082355 3.288806 6.584833 6 7 8 9 10 6 H 0.000000 7 C 3.452307 0.000000 8 C 4.222992 2.832287 0.000000 9 H 2.095835 4.225557 3.454201 0.000000 10 C 4.919878 2.436153 1.347179 4.602730 0.000000 11 C 4.602083 1.346924 2.439559 4.924663 1.457691 12 H 4.928135 3.922046 1.089828 3.718637 2.129977 13 H 6.003903 3.392103 2.133864 5.562221 1.089339 14 H 5.561161 2.134123 3.394702 6.007664 2.184049 15 O 2.773939 4.138444 4.453726 3.249172 5.089220 16 H 1.799497 2.698903 4.661902 3.732956 4.873487 17 H 3.727201 4.665933 2.705257 1.796117 4.047510 18 S 3.423175 4.723880 4.128629 2.952860 5.008660 19 O 4.100170 5.920528 4.917553 3.111837 5.992968 11 12 13 14 15 11 C 0.000000 12 H 3.442439 0.000000 13 H 2.183269 2.492544 0.000000 14 H 1.088391 4.305827 2.457819 0.000000 15 O 4.952017 5.008446 6.022517 5.824708 0.000000 16 H 4.040998 5.612285 5.932535 4.761080 3.411556 17 H 4.882213 2.441695 4.768358 5.940616 4.138869 18 S 5.274018 4.384607 5.837703 6.217612 1.411100 19 O 6.444369 4.917123 6.772475 7.436915 2.608067 16 17 18 19 16 H 0.000000 17 H 5.103462 0.000000 18 S 4.464797 3.327495 0.000000 19 O 5.476012 3.320303 1.410902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149355 0.6075077 0.5445432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9405713488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378591953E-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 -0.000502517 0.000107940 0.000371186 2 6 -0.000328619 0.000062363 0.000228363 3 6 -0.000191191 0.000088410 0.000186854 4 6 -0.000253794 0.000175469 0.000341410 5 1 -0.000037642 -0.000011362 0.000017684 6 1 -0.000046598 0.000015173 0.000038606 7 6 -0.000313749 -0.000055225 0.000135062 8 6 0.000018516 0.000035058 0.000002402 9 1 -0.000031717 0.000018920 0.000035215 10 6 0.000054011 -0.000058159 -0.000113846 11 6 -0.000113665 -0.000095223 -0.000018444 12 1 0.000012260 0.000008937 -0.000003944 13 1 0.000022725 -0.000002991 -0.000019238 14 1 -0.000006390 -0.000014560 -0.000006342 15 8 0.000893491 0.000132907 -0.000393038 16 1 -0.000052884 0.000003085 0.000038365 17 1 -0.000014226 0.000017926 0.000030964 18 16 0.000993269 0.000052177 -0.000727799 19 8 -0.000101282 -0.000480845 -0.000143461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993269 RMS 0.000257757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008695894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73117 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335861 1.849196 1.175654 2 6 0 -1.094202 0.862170 0.668488 3 6 0 -0.727979 -0.573948 0.784198 4 6 0 0.369458 -0.995247 1.437575 5 1 0 -2.594926 2.242912 -0.121034 6 1 0 0.593988 1.686724 1.702089 7 6 0 -2.335680 1.185610 -0.054194 8 6 0 -1.622153 -1.548735 0.136098 9 1 0 1.039518 -0.341812 1.977241 10 6 0 -2.741574 -1.172522 -0.512107 11 6 0 -3.110233 0.234393 -0.610441 12 1 0 -1.337486 -2.597445 0.219258 13 1 0 -3.406471 -1.896692 -0.981266 14 1 0 -4.026412 0.475922 -1.146072 15 8 0 1.760849 1.216205 -0.802811 16 1 0 -0.582769 2.897100 1.078778 17 1 0 0.647262 -2.035571 1.525977 18 16 0 2.160248 -0.136422 -0.770382 19 8 0 3.231615 -0.851327 -0.195058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.485683 1.486588 0.000000 4 C 2.942267 2.486724 1.344902 0.000000 5 H 2.634347 2.186770 3.498519 4.658595 0.000000 6 H 1.080810 2.144342 2.775024 2.704321 3.715144 7 C 2.439702 1.472464 2.526588 3.781440 1.090671 8 C 3.779041 2.524804 1.473020 2.442684 3.922880 9 H 2.708270 2.777619 2.145061 1.080369 4.928767 10 C 4.215065 2.871866 2.468454 3.675759 3.440877 11 C 3.673536 2.468633 2.876381 4.220739 2.130542 12 H 4.657312 3.497132 2.187509 2.639128 5.012584 13 H 5.302133 3.959747 3.469990 4.573952 4.305220 14 H 4.571264 3.469823 3.963310 5.306905 2.494415 15 O 2.951473 3.231312 3.452175 3.441775 4.526778 16 H 1.080949 2.137952 3.486551 4.023162 2.432342 17 H 4.022520 3.487820 2.139595 1.080400 5.615144 18 S 3.736348 3.695805 3.309079 2.969778 5.356730 19 O 4.679590 4.732281 4.088309 3.298203 6.597604 6 7 8 9 10 6 H 0.000000 7 C 3.452332 0.000000 8 C 4.222772 2.832309 0.000000 9 H 2.095034 4.225129 3.454122 0.000000 10 C 4.919749 2.436231 1.347149 4.602564 0.000000 11 C 4.601990 1.346907 2.439518 4.924281 1.457734 12 H 4.927828 3.922075 1.089836 3.718674 2.129967 13 H 6.003743 3.392144 2.133862 5.562125 1.089321 14 H 5.561129 2.134110 3.394651 6.007281 2.184053 15 O 2.803119 4.164482 4.468908 3.267479 5.105129 16 H 1.799523 2.699170 4.662017 3.732238 4.873723 17 H 3.726840 4.665929 2.705368 1.796197 4.047573 18 S 3.448209 4.740681 4.137981 2.974500 5.016778 19 O 4.122857 5.929902 4.914785 3.127903 5.990215 11 12 13 14 15 11 C 0.000000 12 H 3.442431 0.000000 13 H 2.183297 2.492591 0.000000 14 H 1.088402 4.305813 2.457801 0.000000 15 O 4.972766 5.018788 6.035161 5.844504 0.000000 16 H 4.041231 5.612343 5.932749 4.761379 3.443593 17 H 4.882190 2.441811 4.768470 5.940595 4.151791 18 S 5.285930 4.389779 5.842206 6.228231 1.410734 19 O 6.447509 4.908897 6.765730 7.439420 2.609062 16 17 18 19 16 H 0.000000 17 H 5.103352 0.000000 18 S 4.488406 3.342028 0.000000 19 O 5.497535 3.323142 1.410644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059402 0.6042875 0.5424312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6047053659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610491265E-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 -0.000467595 0.000098079 0.000341087 2 6 -0.000305622 0.000057112 0.000211412 3 6 -0.000178445 0.000081086 0.000175122 4 6 -0.000237570 0.000162690 0.000318176 5 1 -0.000034720 -0.000010887 0.000015772 6 1 -0.000043819 0.000013938 0.000035601 7 6 -0.000290310 -0.000053479 0.000121721 8 6 0.000017362 0.000032694 0.000005145 9 1 -0.000030257 0.000017219 0.000033279 10 6 0.000050037 -0.000054629 -0.000101763 11 6 -0.000104785 -0.000089774 -0.000016704 12 1 0.000011404 0.000008596 -0.000003284 13 1 0.000021223 -0.000002585 -0.000017124 14 1 -0.000005736 -0.000013687 -0.000005812 15 8 0.000843283 0.000126238 -0.000353020 16 1 -0.000048958 0.000002670 0.000034725 17 1 -0.000013234 0.000016771 0.000028680 18 16 0.000930813 0.000051990 -0.000684617 19 8 -0.000113070 -0.000444043 -0.000138397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930813 RMS 0.000240967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009418795 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00044 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348316 1.851955 1.184893 2 6 0 -1.102401 0.863638 0.674098 3 6 0 -0.732626 -0.571715 0.789004 4 6 0 0.363065 -0.990940 1.446378 5 1 0 -2.606000 2.240986 -0.115978 6 1 0 0.580750 1.691111 1.713197 7 6 0 -2.343317 1.184437 -0.050865 8 6 0 -1.621755 -1.548039 0.136203 9 1 0 1.030705 -0.335864 1.987017 10 6 0 -2.740269 -1.174111 -0.514826 11 6 0 -3.113286 0.231840 -0.611063 12 1 0 -1.333925 -2.595993 0.218096 13 1 0 -3.401255 -1.899373 -0.987766 14 1 0 -4.028968 0.471464 -1.148420 15 8 0 1.777793 1.219055 -0.809840 16 1 0 -0.598326 2.899257 1.089875 17 1 0 0.643206 -2.030600 1.535009 18 16 0 2.169159 -0.135568 -0.777602 19 8 0 3.230310 -0.861117 -0.197288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343997 0.000000 3 C 2.485679 1.486665 0.000000 4 C 2.942191 2.486657 1.344779 0.000000 5 H 2.634530 2.186805 3.498543 4.658502 0.000000 6 H 1.080805 2.144163 2.774793 2.704067 3.715322 7 C 2.439817 1.472534 2.526613 3.781336 1.090659 8 C 3.779068 2.524924 1.473060 2.442627 3.922887 9 H 2.707703 2.777175 2.144808 1.080351 4.928322 10 C 4.215158 2.872033 2.468498 3.675670 3.440929 11 C 3.673594 2.468698 2.876357 4.220577 2.130520 12 H 4.657292 3.497226 2.187509 2.639062 5.012599 13 H 5.302202 3.959893 3.470038 4.573883 4.305231 14 H 4.571357 3.469894 3.963294 5.306746 2.494390 15 O 2.983264 3.259434 3.473523 3.460644 4.554495 16 H 1.080914 2.137922 3.486576 4.023059 2.432726 17 H 4.022429 3.487825 2.139576 1.080383 5.615117 18 S 3.760228 3.716039 3.326385 2.989937 5.374746 19 O 4.698697 4.744099 4.094068 3.307505 6.610005 6 7 8 9 10 6 H 0.000000 7 C 3.452362 0.000000 8 C 4.222562 2.832326 0.000000 9 H 2.094293 4.224725 3.454045 0.000000 10 C 4.919629 2.436305 1.347121 4.602404 0.000000 11 C 4.601908 1.346891 2.439476 4.923918 1.457774 12 H 4.927532 3.922100 1.089845 3.718702 2.129959 13 H 6.003594 3.392183 2.133861 5.562029 1.089302 14 H 5.561105 2.134098 3.394602 6.006915 2.184057 15 O 2.832220 4.190560 4.484275 3.286080 5.121246 16 H 1.799547 2.699424 4.662117 3.731570 4.873942 17 H 3.726498 4.665917 2.705471 1.796274 4.047629 18 S 3.473310 4.757415 4.147425 2.996550 5.024948 19 O 4.145358 5.938944 4.911783 3.144096 5.987204 11 12 13 14 15 11 C 0.000000 12 H 3.442423 0.000000 13 H 2.183324 2.492636 0.000000 14 H 1.088414 4.305800 2.457784 0.000000 15 O 4.993672 5.029317 6.048040 5.864469 0.000000 16 H 4.041451 5.612386 5.932947 4.761664 3.475333 17 H 4.882161 2.441920 4.768572 5.940566 4.164836 18 S 5.297825 4.395077 5.846767 6.238811 1.410393 19 O 6.450348 4.900467 6.758734 7.441609 2.610008 16 17 18 19 16 H 0.000000 17 H 5.103238 0.000000 18 S 4.511830 3.356761 0.000000 19 O 5.518665 3.325906 1.410400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970398 0.6011000 0.5403257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2725206209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759707369E-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 -0.000433821 0.000088810 0.000312276 2 6 -0.000283995 0.000051839 0.000195596 3 6 -0.000167083 0.000073705 0.000165170 4 6 -0.000224006 0.000150048 0.000298770 5 1 -0.000031980 -0.000010423 0.000014053 6 1 -0.000041028 0.000012760 0.000032624 7 6 -0.000268254 -0.000051833 0.000109545 8 6 0.000015694 0.000030203 0.000008133 9 1 -0.000028992 0.000015577 0.000031597 10 6 0.000046518 -0.000051384 -0.000091135 11 6 -0.000096046 -0.000084468 -0.000015619 12 1 0.000010525 0.000008207 -0.000002607 13 1 0.000019874 -0.000002191 -0.000015266 14 1 -0.000005056 -0.000012834 -0.000005397 15 8 0.000795159 0.000120116 -0.000315466 16 1 -0.000045174 0.000002317 0.000031291 17 1 -0.000012515 0.000015601 0.000026854 18 16 0.000874282 0.000053056 -0.000645941 19 8 -0.000124104 -0.000409106 -0.000134477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874282 RMS 0.000225497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010253831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26971 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360664 1.854649 1.193937 2 6 0 -1.110565 0.865045 0.679651 3 6 0 -0.737307 -0.569531 0.793869 4 6 0 0.356594 -0.986704 1.455283 5 1 0 -2.616930 2.239010 -0.111135 6 1 0 0.567559 1.695435 1.724203 7 6 0 -2.350869 1.183222 -0.047644 8 6 0 -1.621381 -1.547369 0.136407 9 1 0 1.021715 -0.330033 1.997063 10 6 0 -2.738975 -1.175715 -0.517444 11 6 0 -3.116294 0.229260 -0.611701 12 1 0 -1.330417 -2.594559 0.217093 13 1 0 -3.396071 -1.902056 -0.994092 14 1 0 -4.031458 0.466984 -1.150801 15 8 0 1.794884 1.222013 -0.816561 16 1 0 -0.613680 2.901344 1.100581 17 1 0 0.639068 -2.025700 1.544120 18 16 0 2.178090 -0.134625 -0.784944 19 8 0 3.228715 -0.870900 -0.199567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343934 0.000000 3 C 2.485671 1.486733 0.000000 4 C 2.942117 2.486591 1.344664 0.000000 5 H 2.634708 2.186838 3.498560 4.658407 0.000000 6 H 1.080800 2.144000 2.774574 2.703830 3.715497 7 C 2.439928 1.472598 2.526631 3.781233 1.090647 8 C 3.779087 2.525031 1.473095 2.442573 3.922890 9 H 2.707179 2.776761 2.144572 1.080337 4.927902 10 C 4.215245 2.872186 2.468538 3.675585 3.440978 11 C 3.673651 2.468756 2.876330 4.220420 2.130499 12 H 4.657263 3.497307 2.187508 2.638999 5.012609 13 H 5.302263 3.960025 3.470081 4.573817 4.305242 14 H 4.571447 3.469959 3.963273 5.306588 2.494367 15 O 3.014750 3.287509 3.495011 3.479710 4.582141 16 H 1.080880 2.137894 3.486592 4.022955 2.433095 17 H 4.022338 3.487826 2.139559 1.080368 5.615083 18 S 3.783973 3.736259 3.343850 3.010399 5.392623 19 O 4.717427 4.755616 4.099642 3.316778 6.622004 6 7 8 9 10 6 H 0.000000 7 C 3.452394 0.000000 8 C 4.222360 2.832340 0.000000 9 H 2.093616 4.224344 3.453968 0.000000 10 C 4.919517 2.436375 1.347095 4.602250 0.000000 11 C 4.601835 1.346877 2.439434 4.923573 1.457810 12 H 4.927245 3.922121 1.089853 3.718722 2.129953 13 H 6.003452 3.392219 2.133860 5.561933 1.089284 14 H 5.561087 2.134088 3.394553 6.006565 2.184059 15 O 2.861108 4.216634 4.499832 3.305014 5.137552 16 H 1.799568 2.699664 4.662202 3.730950 4.874145 17 H 3.726176 4.665899 2.705565 1.796347 4.047678 18 S 3.498393 4.774075 4.157007 3.019098 5.033185 19 O 4.167580 5.947626 4.908555 3.160470 5.983918 11 12 13 14 15 11 C 0.000000 12 H 3.442414 0.000000 13 H 2.183348 2.492681 0.000000 14 H 1.088424 4.305787 2.457768 0.000000 15 O 5.014698 5.040056 6.061133 5.884560 0.000000 16 H 4.041659 5.612416 5.933128 4.761935 3.506675 17 H 4.882126 2.442022 4.768664 5.940529 4.178081 18 S 5.309701 4.400565 5.851395 6.249341 1.410075 19 O 6.452855 4.891859 6.751470 7.443446 2.610907 16 17 18 19 16 H 0.000000 17 H 5.103123 0.000000 18 S 4.535007 3.371838 0.000000 19 O 5.539333 3.328705 1.410170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882166 0.5979452 0.5382285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9439514503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832287788E-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 -0.000401177 0.000080170 0.000284615 2 6 -0.000263686 0.000046578 0.000180773 3 6 -0.000156923 0.000066309 0.000156746 4 6 -0.000212864 0.000137633 0.000282701 5 1 -0.000029415 -0.000009969 0.000012506 6 1 -0.000038238 0.000011648 0.000029710 7 6 -0.000247566 -0.000050287 0.000098457 8 6 0.000013660 0.000027619 0.000011214 9 1 -0.000027915 0.000013995 0.000030149 10 6 0.000043372 -0.000048423 -0.000081767 11 6 -0.000087596 -0.000079364 -0.000014981 12 1 0.000009643 0.000007780 -0.000001935 13 1 0.000018660 -0.000001814 -0.000013625 14 1 -0.000004380 -0.000012007 -0.000005059 15 8 0.000749254 0.000114559 -0.000280202 16 1 -0.000041536 0.000002032 0.000028045 17 1 -0.000012038 0.000014419 0.000025421 18 16 0.000823198 0.000055114 -0.000611096 19 8 -0.000134456 -0.000375991 -0.000131669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823198 RMS 0.000211263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011209789 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53898 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372861 1.857266 1.202740 2 6 0 -1.118680 0.866382 0.685139 3 6 0 -0.742034 -0.567411 0.798819 4 6 0 0.350002 -0.982568 1.464354 5 1 0 -2.627698 2.236987 -0.106505 6 1 0 0.554478 1.699678 1.735025 7 6 0 -2.358320 1.181962 -0.044532 8 6 0 -1.621046 -1.546735 0.136726 9 1 0 1.012507 -0.324350 2.007435 10 6 0 -2.737690 -1.177334 -0.519971 11 6 0 -3.119242 0.226656 -0.612364 12 1 0 -1.326990 -2.593157 0.216270 13 1 0 -3.390917 -1.904736 -1.000266 14 1 0 -4.033864 0.462494 -1.153229 15 8 0 1.812103 1.225088 -0.822943 16 1 0 -0.628769 2.903352 1.110838 17 1 0 0.634778 -2.020902 1.553404 18 16 0 2.187053 -0.133571 -0.792428 19 8 0 3.226815 -0.880667 -0.201913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343877 0.000000 3 C 2.485659 1.486791 0.000000 4 C 2.942045 2.486527 1.344558 0.000000 5 H 2.634882 2.186869 3.498570 4.658308 0.000000 6 H 1.080796 2.143852 2.774368 2.703612 3.715667 7 C 2.440035 1.472657 2.526643 3.781129 1.090634 8 C 3.779097 2.525127 1.473127 2.442522 3.922889 9 H 2.706700 2.776376 2.144352 1.080325 4.927503 10 C 4.215323 2.872327 2.468574 3.675503 3.441024 11 C 3.673705 2.468809 2.876299 4.220265 2.130479 12 H 4.657225 3.497377 2.187506 2.638941 5.012616 13 H 5.302316 3.960145 3.470119 4.573753 4.305251 14 H 4.571534 3.470018 3.963248 5.306432 2.494346 15 O 3.045834 3.315489 3.516643 3.499030 4.609670 16 H 1.080848 2.137868 3.486601 4.022853 2.433451 17 H 4.022249 3.487823 2.139544 1.080354 5.615040 18 S 3.807530 3.756458 3.361523 3.031273 5.410348 19 O 4.735714 4.766798 4.105041 3.326091 6.633566 6 7 8 9 10 6 H 0.000000 7 C 3.452427 0.000000 8 C 4.222164 2.832351 0.000000 9 H 2.093009 4.223981 3.453894 0.000000 10 C 4.919409 2.436441 1.347071 4.602102 0.000000 11 C 4.601767 1.346865 2.439393 4.923241 1.457843 12 H 4.926964 3.922140 1.089860 3.718737 2.129948 13 H 6.003313 3.392254 2.133860 5.561837 1.089267 14 H 5.561072 2.134078 3.394506 6.006228 2.184060 15 O 2.889646 4.242666 4.515582 3.324327 5.154032 16 H 1.799587 2.699891 4.662273 3.730380 4.874330 17 H 3.725876 4.665874 2.705652 1.796417 4.047720 18 S 3.523368 4.790657 4.166770 3.042234 5.041505 19 O 4.189426 5.955917 4.905108 3.177085 5.980343 11 12 13 14 15 11 C 0.000000 12 H 3.442404 0.000000 13 H 2.183370 2.492725 0.000000 14 H 1.088433 4.305775 2.457754 0.000000 15 O 5.035809 5.051025 6.074426 5.904741 0.000000 16 H 4.041855 5.612431 5.933291 4.762191 3.537504 17 H 4.882083 2.442117 4.768747 5.940483 4.191607 18 S 5.321555 4.406305 5.856105 6.259814 1.409778 19 O 6.455004 4.883097 6.743921 7.444901 2.611760 16 17 18 19 16 H 0.000000 17 H 5.103009 0.000000 18 S 4.557870 3.387403 0.000000 19 O 5.559464 3.331656 1.409952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794545 0.5948236 0.5361414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6189478190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834022325E-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 -0.000369717 0.000072186 0.000258096 2 6 -0.000244637 0.000041367 0.000166813 3 6 -0.000147798 0.000058954 0.000149641 4 6 -0.000203923 0.000125533 0.000269508 5 1 -0.000027026 -0.000009527 0.000011125 6 1 -0.000035472 0.000010609 0.000026889 7 6 -0.000228231 -0.000048838 0.000088372 8 6 0.000011368 0.000024967 0.000014264 9 1 -0.000027019 0.000012476 0.000028907 10 6 0.000040539 -0.000045750 -0.000073481 11 6 -0.000079557 -0.000074505 -0.000014616 12 1 0.000008781 0.000007326 -0.000001293 13 1 0.000017567 -0.000001455 -0.000012176 14 1 -0.000003731 -0.000011215 -0.000004767 15 8 0.000705728 0.000109548 -0.000247168 16 1 -0.000038041 0.000001817 0.000024968 17 1 -0.000011769 0.000013235 0.000024328 18 16 0.000777130 0.000057931 -0.000579491 19 8 -0.000144192 -0.000344659 -0.000129919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777130 RMS 0.000198205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012300378 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.80825 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384857 1.859796 1.211253 2 6 0 -1.126726 0.867640 0.690554 3 6 0 -0.746823 -0.565374 0.803876 4 6 0 0.343242 -0.978559 1.473656 5 1 0 -2.638283 2.234916 -0.102083 6 1 0 0.541575 1.703825 1.745581 7 6 0 -2.365658 1.180656 -0.041532 8 6 0 -1.620766 -1.546149 0.137170 9 1 0 1.003040 -0.318844 2.018194 10 6 0 -2.736416 -1.178971 -0.522411 11 6 0 -3.122122 0.224029 -0.613060 12 1 0 -1.323669 -2.591800 0.215645 13 1 0 -3.385791 -1.907410 -1.006305 14 1 0 -4.036173 0.458001 -1.155714 15 8 0 1.829427 1.228291 -0.828954 16 1 0 -0.643525 2.905278 1.120584 17 1 0 0.630264 -2.016240 1.562955 18 16 0 2.196057 -0.132385 -0.800069 19 8 0 3.224597 -0.890407 -0.204342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343827 0.000000 3 C 2.485644 1.486842 0.000000 4 C 2.941980 2.486465 1.344458 0.000000 5 H 2.635052 2.186898 3.498573 4.658205 0.000000 6 H 1.080791 2.143715 2.774174 2.703417 3.715833 7 C 2.440138 1.472712 2.526650 3.781024 1.090622 8 C 3.779098 2.525210 1.473157 2.442473 3.922886 9 H 2.706268 2.776018 2.144147 1.080315 4.927119 10 C 4.215392 2.872456 2.468607 3.675424 3.441066 11 C 3.673754 2.468856 2.876266 4.220112 2.130462 12 H 4.657179 3.497435 2.187503 2.638888 5.012620 13 H 5.302359 3.960253 3.470153 4.573691 4.305259 14 H 4.571616 3.470071 3.963220 5.306276 2.494326 15 O 3.076410 3.343324 3.538423 3.518657 4.637033 16 H 1.080816 2.137844 3.486603 4.022756 2.433795 17 H 4.022166 3.487817 2.139529 1.080341 5.614988 18 S 3.830837 3.776625 3.379447 3.052664 5.427904 19 O 4.753491 4.777612 4.110271 3.335514 6.644657 6 7 8 9 10 6 H 0.000000 7 C 3.452460 0.000000 8 C 4.221970 2.832360 0.000000 9 H 2.092477 4.223635 3.453821 0.000000 10 C 4.919301 2.436503 1.347050 4.601959 0.000000 11 C 4.601701 1.346854 2.439353 4.922922 1.457873 12 H 4.926686 3.922156 1.089868 3.718748 2.129945 13 H 6.003173 3.392286 2.133860 5.561741 1.089249 14 H 5.561058 2.134070 3.394460 6.005901 2.184060 15 O 2.917692 4.268611 4.531527 3.344069 5.170668 16 H 1.799603 2.700107 4.662328 3.729859 4.874497 17 H 3.725601 4.665841 2.705732 1.796484 4.047754 18 S 3.548142 4.807150 4.176754 3.066050 5.049923 19 O 4.210801 5.963787 4.901445 3.194004 5.976464 11 12 13 14 15 11 C 0.000000 12 H 3.442394 0.000000 13 H 2.183390 2.492769 0.000000 14 H 1.088442 4.305762 2.457741 0.000000 15 O 5.056975 5.062242 6.087904 5.924980 0.000000 16 H 4.042037 5.612431 5.933434 4.762432 3.567700 17 H 4.882033 2.442206 4.768819 5.940427 4.205497 18 S 5.333388 4.412354 5.860910 6.270226 1.409500 19 O 6.456768 4.874203 6.736072 7.445945 2.612569 16 17 18 19 16 H 0.000000 17 H 5.102899 0.000000 18 S 4.580342 3.403601 0.000000 19 O 5.578980 3.334876 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707407 0.5917359 0.5340662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2974915367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770536348E-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 -0.000339508 0.000064875 0.000232735 2 6 -0.000226833 0.000036225 0.000153692 3 6 -0.000139594 0.000051678 0.000143661 4 6 -0.000196931 0.000113855 0.000258743 5 1 -0.000024802 -0.000009094 0.000009884 6 1 -0.000032752 0.000009649 0.000024187 7 6 -0.000210223 -0.000047482 0.000079208 8 6 0.000008966 0.000022301 0.000017190 9 1 -0.000026298 0.000011023 0.000027848 10 6 0.000037959 -0.000043354 -0.000066125 11 6 -0.000072039 -0.000069934 -0.000014383 12 1 0.000007945 0.000006856 -0.000000683 13 1 0.000016579 -0.000001118 -0.000010894 14 1 -0.000003118 -0.000010461 -0.000004515 15 8 0.000664770 0.000105047 -0.000216375 16 1 -0.000034703 0.000001666 0.000022061 17 1 -0.000011683 0.000012054 0.000023521 18 16 0.000735607 0.000061316 -0.000550584 19 8 -0.000153341 -0.000315101 -0.000129173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735607 RMS 0.000186269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013524562 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07751 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396601 1.862230 1.219424 2 6 0 -1.134685 0.868810 0.695881 3 6 0 -0.751686 -0.563437 0.809060 4 6 0 0.336269 -0.974708 1.483248 5 1 0 -2.648664 2.232799 -0.097868 6 1 0 0.528916 1.707860 1.755788 7 6 0 -2.372866 1.179302 -0.038645 8 6 0 -1.620552 -1.545621 0.137749 9 1 0 0.993272 -0.313549 2.029396 10 6 0 -2.735154 -1.180627 -0.524770 11 6 0 -3.124923 0.221383 -0.613791 12 1 0 -1.320478 -2.590504 0.215232 13 1 0 -3.380693 -1.910074 -1.012222 14 1 0 -4.038376 0.453515 -1.158257 15 8 0 1.846838 1.231631 -0.834567 16 1 0 -0.657880 2.907116 1.129754 17 1 0 0.625457 -2.011747 1.572861 18 16 0 2.205109 -0.131045 -0.807877 19 8 0 3.222047 -0.900109 -0.206873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343781 0.000000 3 C 2.485628 1.486886 0.000000 4 C 2.941923 2.486405 1.344366 0.000000 5 H 2.635217 2.186925 3.498569 4.658096 0.000000 6 H 1.080785 2.143589 2.773992 2.703250 3.715995 7 C 2.440236 1.472762 2.526651 3.780916 1.090610 8 C 3.779090 2.525283 1.473183 2.442428 3.922880 9 H 2.705885 2.775686 2.143955 1.080306 4.926747 10 C 4.215450 2.872574 2.468637 3.675347 3.441105 11 C 3.673799 2.468897 2.876230 4.219959 2.130445 12 H 4.657122 3.497484 2.187499 2.638839 5.012620 13 H 5.302389 3.960349 3.470184 4.573630 4.305266 14 H 4.571692 3.470118 3.963187 5.306118 2.494309 15 O 3.106372 3.370963 3.560352 3.538646 4.664183 16 H 1.080785 2.137822 3.486601 4.022667 2.434128 17 H 4.022091 3.487808 2.139514 1.080329 5.614925 18 S 3.853827 3.796738 3.397659 3.074668 5.445272 19 O 4.770686 4.788022 4.115340 3.345114 6.655242 6 7 8 9 10 6 H 0.000000 7 C 3.452492 0.000000 8 C 4.221777 2.832366 0.000000 9 H 2.092028 4.223302 3.453752 0.000000 10 C 4.919192 2.436562 1.347030 4.601820 0.000000 11 C 4.601637 1.346845 2.439313 4.922613 1.457901 12 H 4.926409 3.922169 1.089875 3.718757 2.129944 13 H 6.003030 3.392317 2.133860 5.561646 1.089231 14 H 5.561042 2.134062 3.394414 6.005580 2.184059 15 O 2.945107 4.294430 4.547672 3.364289 5.187448 16 H 1.799616 2.700311 4.662368 3.729389 4.874645 17 H 3.725354 4.665800 2.705804 1.796549 4.047780 18 S 3.572615 4.823544 4.186993 3.090627 5.058455 19 O 4.231608 5.971206 4.897572 3.211291 5.972268 11 12 13 14 15 11 C 0.000000 12 H 3.442384 0.000000 13 H 2.183409 2.492812 0.000000 14 H 1.088450 4.305751 2.457728 0.000000 15 O 5.078164 5.073725 6.101554 5.945249 0.000000 16 H 4.042204 5.612416 5.933557 4.762657 3.597141 17 H 4.881974 2.442290 4.768882 5.940359 4.219832 18 S 5.345196 4.418761 5.865823 6.280571 1.409240 19 O 6.458123 4.865197 6.727912 7.446554 2.613334 16 17 18 19 16 H 0.000000 17 H 5.102795 0.000000 18 S 4.602341 3.420564 0.000000 19 O 5.597801 3.338484 1.409549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620652 0.5886835 0.5320049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9796058152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647324966E-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 -0.000310671 0.000058218 0.000208628 2 6 -0.000210224 0.000031220 0.000141324 3 6 -0.000132127 0.000044568 0.000138652 4 6 -0.000191666 0.000102692 0.000249979 5 1 -0.000022750 -0.000008674 0.000008781 6 1 -0.000030099 0.000008766 0.000021625 7 6 -0.000193536 -0.000046203 0.000070948 8 6 0.000006505 0.000019639 0.000019947 9 1 -0.000025740 0.000009641 0.000026936 10 6 0.000035600 -0.000041237 -0.000059581 11 6 -0.000065076 -0.000065690 -0.000014234 12 1 0.000007150 0.000006375 -0.000000124 13 1 0.000015687 -0.000000809 -0.000009754 14 1 -0.000002562 -0.000009754 -0.000004279 15 8 0.000626488 0.000100971 -0.000187875 16 1 -0.000031526 0.000001574 0.000019321 17 1 -0.000011742 0.000010895 0.000022937 18 16 0.000698242 0.000065092 -0.000523913 19 8 -0.000161953 -0.000287287 -0.000129317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698242 RMS 0.000175408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014891291 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34677 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408041 1.864557 1.227202 2 6 0 -1.142536 0.869881 0.701108 3 6 0 -0.756633 -0.561617 0.814384 4 6 0 0.329044 -0.971040 1.493181 5 1 0 -2.658821 2.230637 -0.093859 6 1 0 0.516567 1.711769 1.765571 7 6 0 -2.379930 1.177898 -0.035874 8 6 0 -1.620416 -1.545162 0.138471 9 1 0 0.983165 -0.308493 2.041091 10 6 0 -2.733905 -1.182304 -0.527049 11 6 0 -3.127640 0.218720 -0.614558 12 1 0 -1.317436 -2.589281 0.215039 13 1 0 -3.375626 -1.912726 -1.018030 14 1 0 -4.040465 0.449044 -1.160856 15 8 0 1.864313 1.235119 -0.839756 16 1 0 -0.671763 2.908863 1.138282 17 1 0 0.620292 -2.007456 1.583200 18 16 0 2.214212 -0.129531 -0.815857 19 8 0 3.219154 -0.909762 -0.209527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343740 0.000000 3 C 2.485610 1.486923 0.000000 4 C 2.941879 2.486347 1.344279 0.000000 5 H 2.635380 2.186950 3.498558 4.657979 0.000000 6 H 1.080780 2.143474 2.773820 2.703115 3.716153 7 C 2.440330 1.472808 2.526647 3.780805 1.090597 8 C 3.779070 2.525344 1.473207 2.442386 3.922872 9 H 2.705553 2.775378 2.143776 1.080300 4.926383 10 C 4.215496 2.872680 2.468663 3.675271 3.441142 11 C 3.673837 2.468932 2.876191 4.219805 2.130430 12 H 4.657053 3.497521 2.187495 2.638796 5.012618 13 H 5.302405 3.960433 3.470211 4.573569 4.305272 14 H 4.571761 3.470159 3.963150 5.305955 2.494293 15 O 3.135619 3.398353 3.582429 3.559043 4.691072 16 H 1.080755 2.137802 3.486595 4.022589 2.434453 17 H 4.022026 3.487796 2.139498 1.080318 5.614850 18 S 3.876427 3.816774 3.416183 3.097362 5.462429 19 O 4.787231 4.797991 4.120252 3.354952 6.665288 6 7 8 9 10 6 H 0.000000 7 C 3.452523 0.000000 8 C 4.221582 2.832369 0.000000 9 H 2.091670 4.222979 3.453685 0.000000 10 C 4.919078 2.436618 1.347012 4.601683 0.000000 11 C 4.601571 1.346837 2.439274 4.922310 1.457927 12 H 4.926129 3.922179 1.089882 3.718766 2.129944 13 H 6.002880 3.392345 2.133861 5.561550 1.089213 14 H 5.561024 2.134054 3.394370 6.005262 2.184057 15 O 2.971758 4.320081 4.564014 3.385032 5.204356 16 H 1.799626 2.700503 4.662393 3.728972 4.874773 17 H 3.725139 4.665749 2.705869 1.796613 4.047797 18 S 3.596687 4.839823 4.197514 3.116031 5.067110 19 O 4.251754 5.978145 4.893492 3.229001 5.967747 11 12 13 14 15 11 C 0.000000 12 H 3.442373 0.000000 13 H 2.183426 2.492856 0.000000 14 H 1.088458 4.305739 2.457716 0.000000 15 O 5.099350 5.085484 6.115364 5.965519 0.000000 16 H 4.042357 5.612385 5.933657 4.762867 3.625705 17 H 4.881904 2.442370 4.768934 5.940277 4.234690 18 S 5.356975 4.425568 5.870856 6.290847 1.408996 19 O 6.459048 4.856097 6.719429 7.446706 2.614057 16 17 18 19 16 H 0.000000 17 H 5.102701 0.000000 18 S 4.623781 3.438409 0.000000 19 O 5.615845 3.342586 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534220 0.5856681 0.5299597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6653753390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469730664E-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 -0.000283302 0.000052199 0.000185818 2 6 -0.000194792 0.000026381 0.000129761 3 6 -0.000125288 0.000037670 0.000134464 4 6 -0.000187855 0.000092148 0.000242753 5 1 -0.000020857 -0.000008262 0.000007798 6 1 -0.000027536 0.000007963 0.000019223 7 6 -0.000178115 -0.000045000 0.000063481 8 6 0.000004077 0.000017024 0.000022489 9 1 -0.000025324 0.000008337 0.000026142 10 6 0.000033441 -0.000039377 -0.000053738 11 6 -0.000058725 -0.000061792 -0.000014073 12 1 0.000006405 0.000005897 0.000000381 13 1 0.000014880 -0.000000526 -0.000008744 14 1 -0.000002065 -0.000009097 -0.000004059 15 8 0.000591019 0.000097278 -0.000161717 16 1 -0.000028525 0.000001522 0.000016754 17 1 -0.000011919 0.000009774 0.000022530 18 16 0.000664477 0.000069069 -0.000499007 19 8 -0.000169996 -0.000261207 -0.000130259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664477 RMS 0.000165556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016396250 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61602 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419128 1.866772 1.234540 2 6 0 -1.150258 0.870848 0.706219 3 6 0 -0.761670 -0.559928 0.819861 4 6 0 0.321533 -0.967582 1.503496 5 1 0 -2.668733 2.228431 -0.090054 6 1 0 0.504591 1.715540 1.774858 7 6 0 -2.386836 1.176444 -0.033220 8 6 0 -1.620367 -1.544782 0.139340 9 1 0 0.972685 -0.303705 2.053318 10 6 0 -2.732671 -1.184004 -0.529250 11 6 0 -3.130266 0.216041 -0.615360 12 1 0 -1.314558 -2.588144 0.215070 13 1 0 -3.370593 -1.915364 -1.023735 14 1 0 -4.042437 0.444594 -1.163504 15 8 0 1.881835 1.238761 -0.844505 16 1 0 -0.685106 2.910516 1.146108 17 1 0 0.614713 -2.003397 1.594034 18 16 0 2.223366 -0.127827 -0.824001 19 8 0 3.215907 -0.919352 -0.212320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343703 0.000000 3 C 2.485592 1.486955 0.000000 4 C 2.941850 2.486291 1.344198 0.000000 5 H 2.635540 2.186973 3.498540 4.657854 0.000000 6 H 1.080774 2.143367 2.773661 2.703016 3.716308 7 C 2.440418 1.472850 2.526638 3.780689 1.090584 8 C 3.779039 2.525395 1.473230 2.442347 3.922861 9 H 2.705274 2.775092 2.143608 1.080294 4.926021 10 C 4.215527 2.872775 2.468687 3.675196 3.441177 11 C 3.673868 2.468962 2.876149 4.219649 2.130416 12 H 4.656972 3.497549 2.187491 2.638761 5.012613 13 H 5.302405 3.960506 3.470234 4.573509 4.305277 14 H 4.571823 3.470196 3.963109 5.305786 2.494280 15 O 3.164056 3.425448 3.604652 3.579889 4.717660 16 H 1.080725 2.137783 3.486587 4.022524 2.434771 17 H 4.021973 3.487781 2.139480 1.080307 5.614761 18 S 3.898562 3.836699 3.435030 3.120801 5.479349 19 O 4.803058 4.807486 4.125009 3.365078 6.674764 6 7 8 9 10 6 H 0.000000 7 C 3.452553 0.000000 8 C 4.221383 2.832371 0.000000 9 H 2.091412 4.222661 3.453622 0.000000 10 C 4.918958 2.436671 1.346995 4.601549 0.000000 11 C 4.601503 1.346829 2.439235 4.922010 1.457952 12 H 4.925845 3.922188 1.089889 3.718777 2.129946 13 H 6.002720 3.392370 2.133862 5.561454 1.089195 14 H 5.561002 2.134048 3.394325 6.004943 2.184055 15 O 2.997529 4.345529 4.580555 3.406337 5.221384 16 H 1.799632 2.700686 4.662401 3.728608 4.874879 17 H 3.724959 4.665688 2.705927 1.796675 4.047805 18 S 3.620257 4.855968 4.208333 3.142308 5.075893 19 O 4.271155 5.984578 4.889210 3.247181 5.962891 11 12 13 14 15 11 C 0.000000 12 H 3.442364 0.000000 13 H 2.183441 2.492900 0.000000 14 H 1.088464 4.305728 2.457705 0.000000 15 O 5.120509 5.097532 6.129325 5.985771 0.000000 16 H 4.042496 5.612336 5.933732 4.763061 3.653285 17 H 4.881823 2.442449 4.768975 5.940179 4.250137 18 S 5.368719 4.432802 5.876015 6.301049 1.408768 19 O 6.459525 4.846921 6.710619 7.446386 2.614739 16 17 18 19 16 H 0.000000 17 H 5.102618 0.000000 18 S 4.644575 3.457228 0.000000 19 O 5.633039 3.347280 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448098 0.5826923 0.5279330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549377146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242870811E-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 -0.000257512 0.000046778 0.000164400 2 6 -0.000180464 0.000021768 0.000118960 3 6 -0.000118937 0.000031056 0.000130950 4 6 -0.000185194 0.000082322 0.000236644 5 1 -0.000019123 -0.000007862 0.000006928 6 1 -0.000025088 0.000007230 0.000016988 7 6 -0.000163944 -0.000043857 0.000056789 8 6 0.000001755 0.000014488 0.000024798 9 1 -0.000025030 0.000007111 0.000025403 10 6 0.000031469 -0.000037764 -0.000048505 11 6 -0.000052980 -0.000058255 -0.000013891 12 1 0.000005713 0.000005425 0.000000836 13 1 0.000014145 -0.000000276 -0.000007843 14 1 -0.000001631 -0.000008491 -0.000003847 15 8 0.000558412 0.000093777 -0.000137930 16 1 -0.000025705 0.000001500 0.000014361 17 1 -0.000012188 0.000008706 0.000022244 18 16 0.000633806 0.000073154 -0.000475384 19 8 -0.000177502 -0.000236810 -0.000131901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633806 RMS 0.000156638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043305 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88527 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429816 1.868867 1.241394 2 6 0 -1.157831 0.871703 0.711200 3 6 0 -0.766802 -0.558384 0.825493 4 6 0 0.313713 -0.964353 1.514218 5 1 0 -2.678385 2.226184 -0.086450 6 1 0 0.493045 1.719163 1.783589 7 6 0 -2.393572 1.174939 -0.030685 8 6 0 -1.620412 -1.544490 0.140358 9 1 0 0.961812 -0.299205 2.066100 10 6 0 -2.731457 -1.185729 -0.531374 11 6 0 -3.132798 0.213349 -0.616194 12 1 0 -1.311857 -2.587105 0.215329 13 1 0 -3.365598 -1.917986 -1.029341 14 1 0 -4.044293 0.440172 -1.166189 15 8 0 1.899388 1.242565 -0.848802 16 1 0 -0.697851 2.912074 1.153182 17 1 0 0.608676 -1.999594 1.605410 18 16 0 2.232563 -0.125921 -0.832298 19 8 0 3.212300 -0.928867 -0.215273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343669 0.000000 3 C 2.485574 1.486981 0.000000 4 C 2.941837 2.486238 1.344123 0.000000 5 H 2.635698 2.186996 3.498515 4.657716 0.000000 6 H 1.080768 2.143268 2.773514 2.702958 3.716461 7 C 2.440503 1.472889 2.526624 3.780567 1.090570 8 C 3.778995 2.525436 1.473250 2.442313 3.922847 9 H 2.705052 2.774827 2.143452 1.080290 4.925657 10 C 4.215544 2.872858 2.468708 3.675121 3.441210 11 C 3.673891 2.468987 2.876103 4.219487 2.130404 12 H 4.656876 3.497566 2.187486 2.638734 5.012606 13 H 5.302387 3.960566 3.470255 4.573449 4.305282 14 H 4.571878 3.470226 3.963062 5.305609 2.494269 15 O 3.191609 3.452207 3.627016 3.601210 4.743911 16 H 1.080697 2.137766 3.486576 4.022474 2.435087 17 H 4.021935 3.487764 2.139461 1.080297 5.614655 18 S 3.920158 3.856476 3.454198 3.145011 5.496006 19 O 4.818112 4.816476 4.129613 3.375530 6.683644 6 7 8 9 10 6 H 0.000000 7 C 3.452582 0.000000 8 C 4.221178 2.832371 0.000000 9 H 2.091260 4.222346 3.453563 0.000000 10 C 4.918827 2.436721 1.346980 4.601416 0.000000 11 C 4.601431 1.346822 2.439197 4.921711 1.457974 12 H 4.925552 3.922194 1.089896 3.718792 2.129949 13 H 6.002546 3.392394 2.133863 5.561356 1.089177 14 H 5.560975 2.134041 3.394282 6.004620 2.184052 15 O 3.022321 4.370742 4.597293 3.428230 5.238520 16 H 1.799634 2.700860 4.662391 3.728299 4.874963 17 H 3.724818 4.665614 2.705980 1.796736 4.047802 18 S 3.643229 4.871954 4.219456 3.169472 5.084804 19 O 4.289739 5.990481 4.884727 3.265859 5.957695 11 12 13 14 15 11 C 0.000000 12 H 3.442354 0.000000 13 H 2.183455 2.492945 0.000000 14 H 1.088470 4.305718 2.457695 0.000000 15 O 5.141622 5.109877 6.143432 6.005989 0.000000 16 H 4.042619 5.612267 5.933781 4.763240 3.679789 17 H 4.881727 2.442528 4.769006 5.940062 4.266226 18 S 5.380418 4.440480 5.881303 6.311169 1.408556 19 O 6.459540 4.837682 6.701477 7.445579 2.615380 16 17 18 19 16 H 0.000000 17 H 5.102548 0.000000 18 S 4.664640 3.477079 0.000000 19 O 5.649316 3.352640 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362318 0.5797590 0.5259271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484890836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971527049E-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 -0.000233391 0.000041903 0.000144417 2 6 -0.000167178 0.000017436 0.000108928 3 6 -0.000112940 0.000024809 0.000127949 4 6 -0.000183360 0.000073293 0.000231190 5 1 -0.000017540 -0.000007474 0.000006156 6 1 -0.000022771 0.000006567 0.000014925 7 6 -0.000150962 -0.000042765 0.000050800 8 6 -0.000000419 0.000012060 0.000026854 9 1 -0.000024825 0.000005971 0.000024689 10 6 0.000029667 -0.000036378 -0.000043784 11 6 -0.000047827 -0.000055086 -0.000013657 12 1 0.000005079 0.000004968 0.000001238 13 1 0.000013472 -0.000000061 -0.000007036 14 1 -0.000001258 -0.000007939 -0.000003644 15 8 0.000528649 0.000090391 -0.000116492 16 1 -0.000023075 0.000001485 0.000012148 17 1 -0.000012512 0.000007714 0.000022023 18 16 0.000605606 0.000077167 -0.000452596 19 8 -0.000184416 -0.000214062 -0.000134108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605606 RMS 0.000148552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019815405 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15452 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440070 1.870839 1.247733 2 6 0 -1.165238 0.872443 0.716037 3 6 0 -0.772027 -0.556992 0.831279 4 6 0 0.305570 -0.961366 1.525355 5 1 0 -2.687763 2.223896 -0.083046 6 1 0 0.481973 1.722631 1.791715 7 6 0 -2.400127 1.173382 -0.028269 8 6 0 -1.620553 -1.544292 0.141524 9 1 0 0.950534 -0.295008 2.079439 10 6 0 -2.730263 -1.187481 -0.533419 11 6 0 -3.135234 0.210644 -0.617054 12 1 0 -1.309340 -2.586173 0.215813 13 1 0 -3.360647 -1.920593 -1.034847 14 1 0 -4.046034 0.435780 -1.168901 15 8 0 1.916963 1.246532 -0.852646 16 1 0 -0.709950 2.913536 1.159466 17 1 0 0.602155 -1.996063 1.617347 18 16 0 2.241790 -0.123803 -0.840725 19 8 0 3.208326 -0.938297 -0.218403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343638 0.000000 3 C 2.485556 1.487003 0.000000 4 C 2.941842 2.486187 1.344053 0.000000 5 H 2.635858 2.187017 3.498481 4.657563 0.000000 6 H 1.080761 2.143177 2.773380 2.702943 3.716614 7 C 2.440584 1.472925 2.526604 3.780436 1.090557 8 C 3.778936 2.525468 1.473269 2.442283 3.922832 9 H 2.704885 2.774581 2.143306 1.080287 4.925284 10 C 4.215543 2.872930 2.468725 3.675046 3.441241 11 C 3.673906 2.469007 2.876053 4.219320 2.130394 12 H 4.656763 3.497572 2.187482 2.638718 5.012597 13 H 5.302348 3.960614 3.470271 4.573390 4.305286 14 H 4.571924 3.470252 3.963008 5.305421 2.494261 15 O 3.218222 3.478602 3.649517 3.623022 4.769804 16 H 1.080669 2.137751 3.486564 4.022440 2.435402 17 H 4.021911 3.487745 2.139440 1.080288 5.614530 18 S 3.941145 3.876062 3.473665 3.169983 5.512374 19 O 4.832348 4.824937 4.134059 3.386328 6.691910 6 7 8 9 10 6 H 0.000000 7 C 3.452610 0.000000 8 C 4.220964 2.832370 0.000000 9 H 2.091220 4.222030 3.453508 0.000000 10 C 4.918684 2.436769 1.346966 4.601283 0.000000 11 C 4.601354 1.346816 2.439160 4.921409 1.457996 12 H 4.925247 3.922199 1.089902 3.718813 2.129955 13 H 6.002354 3.392415 2.133864 5.561258 1.089159 14 H 5.560942 2.134035 3.394239 6.004287 2.184049 15 O 3.046064 4.395704 4.614228 3.450718 5.255762 16 H 1.799632 2.701027 4.662364 3.728044 4.875024 17 H 3.724719 4.665526 2.706027 1.796798 4.047790 18 S 3.665517 4.887757 4.230875 3.197501 5.093836 19 O 4.307448 5.995839 4.880047 3.285045 5.952156 11 12 13 14 15 11 C 0.000000 12 H 3.442345 0.000000 13 H 2.183468 2.492992 0.000000 14 H 1.088475 4.305709 2.457686 0.000000 15 O 5.162680 5.122525 6.157682 6.026165 0.000000 16 H 4.042728 5.612178 5.933802 4.763404 3.705154 17 H 4.881617 2.442609 4.769028 5.939924 4.282991 18 S 5.392057 4.448603 5.886717 6.321200 1.408358 19 O 6.459082 4.828390 6.692002 7.444278 2.615982 16 17 18 19 16 H 0.000000 17 H 5.102493 0.000000 18 S 4.683905 3.497983 0.000000 19 O 5.664630 3.358717 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276959 0.5768715 0.5239445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462669026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660018233E-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 -0.000211002 0.000037519 0.000125890 2 6 -0.000154853 0.000013439 0.000099646 3 6 -0.000107174 0.000019000 0.000125273 4 6 -0.000181993 0.000065126 0.000225956 5 1 -0.000016100 -0.000007102 0.000005474 6 1 -0.000020599 0.000005968 0.000013029 7 6 -0.000139095 -0.000041719 0.000045448 8 6 -0.000002389 0.000009764 0.000028657 9 1 -0.000024668 0.000004926 0.000023955 10 6 0.000028019 -0.000035198 -0.000039486 11 6 -0.000043243 -0.000052262 -0.000013352 12 1 0.000004503 0.000004531 0.000001588 13 1 0.000012852 0.000000119 -0.000006307 14 1 -0.000000946 -0.000007441 -0.000003445 15 8 0.000501635 0.000087008 -0.000097335 16 1 -0.000020641 0.000001458 0.000010118 17 1 -0.000012855 0.000006816 0.000021816 18 16 0.000579229 0.000080968 -0.000430173 19 8 -0.000190682 -0.000192918 -0.000136752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579229 RMS 0.000141176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696871 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42377 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449863 1.872687 1.253534 2 6 0 -1.172467 0.873067 0.720719 3 6 0 -0.777342 -0.555757 0.837211 4 6 0 0.297107 -0.958625 1.536895 5 1 0 -2.696863 2.221569 -0.079835 6 1 0 0.471409 1.725941 1.799203 7 6 0 -2.406498 1.171774 -0.025971 8 6 0 -1.620793 -1.544193 0.142837 9 1 0 0.938858 -0.291115 2.093314 10 6 0 -2.729092 -1.189264 -0.535381 11 6 0 -3.137576 0.207925 -0.617933 12 1 0 -1.307007 -2.585352 0.216520 13 1 0 -3.355744 -1.923187 -1.040248 14 1 0 -4.047667 0.431417 -1.171624 15 8 0 1.934561 1.250666 -0.856042 16 1 0 -0.721374 2.914905 1.164939 17 1 0 0.595142 -1.992811 1.629846 18 16 0 2.251032 -0.121469 -0.849250 19 8 0 3.203984 -0.947634 -0.221728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343610 0.000000 3 C 2.485539 1.487021 0.000000 4 C 2.941867 2.486139 1.343987 0.000000 5 H 2.636021 2.187037 3.498439 4.657393 0.000000 6 H 1.080754 2.143093 2.773257 2.702976 3.716770 7 C 2.440663 1.472958 2.526578 3.780295 1.090543 8 C 3.778861 2.525489 1.473286 2.442259 3.922815 9 H 2.704776 2.774352 2.143169 1.080285 4.924899 10 C 4.215524 2.872991 2.468738 3.674970 3.441271 11 C 3.673912 2.469020 2.875998 4.219144 2.130385 12 H 4.656630 3.497568 2.187478 2.638715 5.012586 13 H 5.302286 3.960650 3.470284 4.573332 4.305290 14 H 4.571963 3.470273 3.962948 5.305220 2.494257 15 O 3.243870 3.504622 3.672149 3.645321 4.795335 16 H 1.080642 2.137736 3.486550 4.022423 2.435720 17 H 4.021904 3.487722 2.139417 1.080280 5.614384 18 S 3.961463 3.895414 3.493394 3.195675 5.528426 19 O 4.845741 4.832854 4.138342 3.397471 6.699551 6 7 8 9 10 6 H 0.000000 7 C 3.452638 0.000000 8 C 4.220739 2.832368 0.000000 9 H 2.091298 4.221709 3.453459 0.000000 10 C 4.918527 2.436815 1.346953 4.601148 0.000000 11 C 4.601271 1.346811 2.439124 4.921100 1.458016 12 H 4.924926 3.922203 1.089909 3.718843 2.129962 13 H 6.002143 3.392434 2.133866 5.561158 1.089140 14 H 5.560904 2.134030 3.394196 6.003941 2.184045 15 O 3.068717 4.420411 4.631364 3.473789 5.273114 16 H 1.799627 2.701188 4.662317 3.727844 4.875061 17 H 3.724662 4.665422 2.706070 1.796861 4.047768 18 S 3.687043 4.903351 4.242570 3.226339 5.102972 19 O 4.324250 6.000643 4.875167 3.304728 5.946271 11 12 13 14 15 11 C 0.000000 12 H 3.442338 0.000000 13 H 2.183480 2.493040 0.000000 14 H 1.088479 4.305700 2.457678 0.000000 15 O 5.183684 5.135483 6.172082 6.046305 0.000000 16 H 4.042822 5.612067 5.933792 4.763556 3.729349 17 H 4.881489 2.442697 4.769040 5.939763 4.300444 18 S 5.403620 4.457154 5.892249 6.331131 1.408175 19 O 6.458148 4.819048 6.682193 7.442481 2.616546 16 17 18 19 16 H 0.000000 17 H 5.102453 0.000000 18 S 4.702311 3.519916 0.000000 19 O 5.678952 3.365527 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192146 0.5740330 0.5219870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485291039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312079834E-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 -0.000190376 0.000033570 0.000108818 2 6 -0.000143393 0.000009828 0.000091071 3 6 -0.000101537 0.000013704 0.000122737 4 6 -0.000180708 0.000057862 0.000220525 5 1 -0.000014792 -0.000006749 0.000004871 6 1 -0.000018582 0.000005428 0.000011297 7 6 -0.000128270 -0.000040709 0.000040661 8 6 -0.000004116 0.000007622 0.000030190 9 1 -0.000024519 0.000003980 0.000023167 10 6 0.000026503 -0.000034205 -0.000035521 11 6 -0.000039183 -0.000049768 -0.000012966 12 1 0.000003985 0.000004118 0.000001893 13 1 0.000012274 0.000000263 -0.000005639 14 1 -0.000000691 -0.000006996 -0.000003247 15 8 0.000477235 0.000083492 -0.000080320 16 1 -0.000018407 0.000001403 0.000008268 17 1 -0.000013181 0.000006026 0.000021573 18 16 0.000554008 0.000084413 -0.000407667 19 8 -0.000196251 -0.000173284 -0.000139712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554008 RMS 0.000134374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675572 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69302 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459182 1.874414 1.258786 2 6 0 -1.179508 0.873578 0.725236 3 6 0 -0.782736 -0.554678 0.843274 4 6 0 0.288337 -0.956125 1.548809 5 1 0 -2.705687 2.219204 -0.076814 6 1 0 0.461369 1.729098 1.806035 7 6 0 -2.412683 1.170114 -0.023790 8 6 0 -1.621125 -1.544196 0.144293 9 1 0 0.926804 -0.287519 2.107681 10 6 0 -2.727945 -1.191081 -0.537258 11 6 0 -3.139828 0.205188 -0.618826 12 1 0 -1.304854 -2.584646 0.217443 13 1 0 -3.350893 -1.925776 -1.045535 14 1 0 -4.049202 0.427079 -1.174343 15 8 0 1.952192 1.254966 -0.859003 16 1 0 -0.732112 2.916185 1.169598 17 1 0 0.587649 -1.989833 1.642878 18 16 0 2.260264 -0.118922 -0.857836 19 8 0 3.199270 -0.956879 -0.225268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343583 0.000000 3 C 2.485523 1.487036 0.000000 4 C 2.941913 2.486092 1.343926 0.000000 5 H 2.636188 2.187056 3.498388 4.657203 0.000000 6 H 1.080747 2.143016 2.773145 2.703058 3.716930 7 C 2.440739 1.472989 2.526546 3.780142 1.090529 8 C 3.778769 2.525500 1.473301 2.442240 3.922797 9 H 2.704725 2.774139 2.143041 1.080283 4.924496 10 C 4.215485 2.873041 2.468748 3.674893 3.441300 11 C 3.673908 2.469029 2.875937 4.218958 2.130379 12 H 4.656476 3.497553 2.187474 2.638726 5.012573 13 H 5.302200 3.960672 3.470294 4.573275 4.305295 14 H 4.571994 3.470289 3.962881 5.305002 2.494256 15 O 3.268558 3.530271 3.694914 3.668091 4.820520 16 H 1.080616 2.137723 3.486536 4.022424 2.436047 17 H 4.021914 3.487698 2.139391 1.080273 5.614213 18 S 3.981063 3.914486 3.513332 3.222009 5.544141 19 O 4.858282 4.840219 4.142453 3.408940 6.706568 6 7 8 9 10 6 H 0.000000 7 C 3.452666 0.000000 8 C 4.220500 2.832365 0.000000 9 H 2.091497 4.221379 3.453414 0.000000 10 C 4.918352 2.436858 1.346941 4.601012 0.000000 11 C 4.601181 1.346806 2.439088 4.920782 1.458036 12 H 4.924586 3.922206 1.089915 3.718883 2.129973 13 H 6.001907 3.392452 2.133868 5.561056 1.089122 14 H 5.560859 2.134025 3.394154 6.003579 2.184042 15 O 3.090272 4.444876 4.648710 3.497412 5.290591 16 H 1.799618 2.701344 4.662251 3.727696 4.875073 17 H 3.724649 4.665302 2.706110 1.796926 4.047735 18 S 3.707749 4.918707 4.254509 3.255892 5.112193 19 O 4.340133 6.004890 4.870085 3.324875 5.940039 11 12 13 14 15 11 C 0.000000 12 H 3.442332 0.000000 13 H 2.183492 2.493090 0.000000 14 H 1.088483 4.305693 2.457672 0.000000 15 O 5.204651 5.148758 6.186649 6.066430 0.000000 16 H 4.042902 5.611931 5.933752 4.763695 3.752380 17 H 4.881343 2.442792 4.769044 5.939578 4.318577 18 S 5.415087 4.466104 5.897884 6.340950 1.408005 19 O 6.456737 4.809652 6.672049 7.440189 2.617074 16 17 18 19 16 H 0.000000 17 H 5.102428 0.000000 18 S 4.719817 3.542813 0.000000 19 O 5.692278 3.373059 1.408562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108040 0.5712467 0.5200561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555332147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930778780E-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 -0.000171509 0.000030015 0.000093179 2 6 -0.000132705 0.000006644 0.000083136 3 6 -0.000095937 0.000008987 0.000120145 4 6 -0.000179125 0.000051518 0.000214534 5 1 -0.000013604 -0.000006418 0.000004332 6 1 -0.000016727 0.000004942 0.000009719 7 6 -0.000118394 -0.000039721 0.000036363 8 6 -0.000005578 0.000005649 0.000031442 9 1 -0.000024335 0.000003139 0.000022297 10 6 0.000025096 -0.000033369 -0.000031803 11 6 -0.000035617 -0.000047587 -0.000012473 12 1 0.000003525 0.000003735 0.000002153 13 1 0.000011724 0.000000369 -0.000005017 14 1 -0.000000486 -0.000006603 -0.000003046 15 8 0.000455244 0.000079739 -0.000065266 16 1 -0.000016371 0.000001311 0.000006600 17 1 -0.000013450 0.000005354 0.000021251 18 16 0.000529314 0.000087364 -0.000384675 19 8 -0.000201066 -0.000155068 -0.000142869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529314 RMS 0.000128005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96226 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468030 1.876027 1.263488 2 6 0 -1.186358 0.873980 0.729580 3 6 0 -0.788197 -0.553749 0.849448 4 6 0 0.279289 -0.953851 1.561049 5 1 0 -2.714243 2.216798 -0.073977 6 1 0 0.451857 1.732108 1.812206 7 6 0 -2.418689 1.168400 -0.021724 8 6 0 -1.621545 -1.544300 0.145888 9 1 0 0.914405 -0.284198 2.122477 10 6 0 -2.726824 -1.192938 -0.539042 11 6 0 -3.141996 0.202428 -0.619722 12 1 0 -1.302870 -2.584055 0.218578 13 1 0 -3.346099 -1.928367 -1.050695 14 1 0 -4.050650 0.422754 -1.177043 15 8 0 1.969884 1.259431 -0.861543 16 1 0 -0.742172 2.917380 1.173455 17 1 0 0.579707 -1.987116 1.656397 18 16 0 2.269460 -0.116166 -0.866439 19 8 0 3.194183 -0.966034 -0.229041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.485507 1.487047 0.000000 4 C 2.941979 2.486047 1.343869 0.000000 5 H 2.636363 2.187075 3.498328 4.656991 0.000000 6 H 1.080739 2.142945 2.773045 2.703190 3.717096 7 C 2.440814 1.473018 2.526508 3.779975 1.090514 8 C 3.778659 2.525502 1.473316 2.442229 3.922778 9 H 2.704729 2.773940 2.142921 1.080282 4.924071 10 C 4.215425 2.873079 2.468753 3.674814 3.441329 11 C 3.673895 2.469031 2.875871 4.218760 2.130375 12 H 4.656299 3.497528 2.187471 2.638753 5.012559 13 H 5.302088 3.960683 3.470300 4.573218 4.305301 14 H 4.572019 3.470300 3.962805 5.304768 2.494260 15 O 3.292321 3.555575 3.717812 3.691299 4.845396 16 H 1.080591 2.137711 3.486522 4.022442 2.436384 17 H 4.021940 3.487670 2.139362 1.080267 5.614018 18 S 3.999909 3.933236 3.533414 3.248876 5.559497 19 O 4.869985 4.847035 4.146380 3.420698 6.712970 6 7 8 9 10 6 H 0.000000 7 C 3.452695 0.000000 8 C 4.220245 2.832362 0.000000 9 H 2.091819 4.221037 3.453376 0.000000 10 C 4.918158 2.436900 1.346931 4.600873 0.000000 11 C 4.601084 1.346802 2.439054 4.920451 1.458055 12 H 4.924224 3.922208 1.089921 3.718935 2.129985 13 H 6.001646 3.392468 2.133870 5.560953 1.089103 14 H 5.560808 2.134021 3.394112 6.003197 2.184038 15 O 3.110750 4.469134 4.666282 3.521534 5.308219 16 H 1.799605 2.701498 4.662165 3.727598 4.875059 17 H 3.724681 4.665163 2.706148 1.796992 4.047693 18 S 3.727591 4.933801 4.266649 3.286035 5.121472 19 O 4.355113 6.008587 4.864792 3.345433 5.933456 11 12 13 14 15 11 C 0.000000 12 H 3.442327 0.000000 13 H 2.183503 2.493143 0.000000 14 H 1.088486 4.305688 2.457667 0.000000 15 O 5.225615 5.162360 6.201412 6.086575 0.000000 16 H 4.042969 5.611769 5.933679 4.763825 3.774290 17 H 4.881177 2.442899 4.769041 5.939365 4.337359 18 S 5.426438 4.475408 5.903603 6.350645 1.407848 19 O 6.454851 4.800191 6.661568 7.437408 2.617568 16 17 18 19 16 H 0.000000 17 H 5.102418 0.000000 18 S 4.736401 3.566569 0.000000 19 O 5.704629 3.381267 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024833 0.5685157 0.5181525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675192483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518483156E-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 -0.000154359 0.000026816 0.000078918 2 6 -0.000122702 0.000003912 0.000075774 3 6 -0.000090313 0.000004893 0.000117302 4 6 -0.000176896 0.000046084 0.000207697 5 1 -0.000012525 -0.000006109 0.000003846 6 1 -0.000015035 0.000004508 0.000008284 7 6 -0.000109376 -0.000038747 0.000032483 8 6 -0.000006745 0.000003855 0.000032409 9 1 -0.000024072 0.000002408 0.000021323 10 6 0.000023765 -0.000032665 -0.000028262 11 6 -0.000032499 -0.000045691 -0.000011865 12 1 0.000003122 0.000003384 0.000002371 13 1 0.000011191 0.000000437 -0.000004428 14 1 -0.000000328 -0.000006259 -0.000002841 15 8 0.000435432 0.000075602 -0.000051946 16 1 -0.000014531 0.000001178 0.000005109 17 1 -0.000013631 0.000004804 0.000020817 18 16 0.000504601 0.000089718 -0.000360863 19 8 -0.000205098 -0.000138128 -0.000146129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504601 RMS 0.000121936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901635 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23151 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476419 1.877534 1.267649 2 6 0 -1.193020 0.874279 0.733746 3 6 0 -0.793709 -0.552960 0.855709 4 6 0 0.270000 -0.951782 1.573558 5 1 0 -2.722548 2.214350 -0.071322 6 1 0 0.442862 1.734986 1.817725 7 6 0 -2.424524 1.166632 -0.019770 8 6 0 -1.622042 -1.544505 0.147614 9 1 0 0.901708 -0.281122 2.137620 10 6 0 -2.725729 -1.194843 -0.540726 11 6 0 -3.144089 0.199636 -0.620613 12 1 0 -1.301038 -2.583576 0.219918 13 1 0 -3.341365 -1.930976 -1.055708 14 1 0 -4.052027 0.418428 -1.179708 15 8 0 1.987675 1.264061 -0.863678 16 1 0 -0.751583 2.918498 1.176536 17 1 0 0.571365 -1.984632 1.670336 18 16 0 2.278590 -0.113209 -0.875011 19 8 0 3.188720 -0.975113 -0.233069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.485491 1.487056 0.000000 4 C 2.942065 2.486003 1.343816 0.000000 5 H 2.636547 2.187094 3.498258 4.656754 0.000000 6 H 1.080731 2.142880 2.772955 2.703372 3.717271 7 C 2.440890 1.473044 2.526464 3.779793 1.090499 8 C 3.778529 2.525496 1.473329 2.442225 3.922759 9 H 2.704788 2.773752 2.142809 1.080281 4.923620 10 C 4.215342 2.873106 2.468754 3.674733 3.441358 11 C 3.673872 2.469028 2.875798 4.218549 2.130373 12 H 4.656097 3.497492 2.187468 2.638798 5.012545 13 H 5.301947 3.960680 3.470302 4.573163 4.305308 14 H 4.572036 3.470307 3.962721 5.304514 2.494268 15 O 3.315217 3.580575 3.740850 3.714900 4.870018 16 H 1.080567 2.137700 3.486506 4.022478 2.436735 17 H 4.021982 3.487640 2.139330 1.080263 5.613795 18 S 4.017975 3.951621 3.553561 3.276145 5.574480 19 O 4.880881 4.853311 4.150107 3.432691 6.718774 6 7 8 9 10 6 H 0.000000 7 C 3.452726 0.000000 8 C 4.219972 2.832359 0.000000 9 H 2.092263 4.220681 3.453343 0.000000 10 C 4.917942 2.436941 1.346922 4.600731 0.000000 11 C 4.600979 1.346799 2.439022 4.920107 1.458074 12 H 4.923835 3.922210 1.089927 3.719001 2.130001 13 H 6.001355 3.392483 2.133873 5.560848 1.089085 14 H 5.560751 2.134018 3.394070 6.002794 2.184035 15 O 3.130198 4.493237 4.684103 3.546083 5.326039 16 H 1.799589 2.701651 4.662058 3.727549 4.875020 17 H 3.724755 4.665006 2.706184 1.797061 4.047640 18 S 3.746539 4.948608 4.278937 3.316617 5.130779 19 O 4.369225 6.011745 4.859276 3.366335 5.926520 11 12 13 14 15 11 C 0.000000 12 H 3.442325 0.000000 13 H 2.183514 2.493200 0.000000 14 H 1.088489 4.305685 2.457664 0.000000 15 O 5.246626 5.176304 6.216415 6.106797 0.000000 16 H 4.043024 5.611581 5.933573 4.763945 3.795151 17 H 4.880992 2.443019 4.769031 5.939125 4.356739 18 S 5.437650 4.485011 5.909385 6.360204 1.407705 19 O 6.452496 4.790645 6.650746 7.434144 2.618030 16 17 18 19 16 H 0.000000 17 H 5.102423 0.000000 18 S 4.752057 3.591049 0.000000 19 O 5.716046 3.390077 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942737 0.5658426 0.5162762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847030887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076898411E-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 -0.000138853 0.000023952 0.000065974 2 6 -0.000113306 0.000001642 0.000068901 3 6 -0.000084625 0.000001458 0.000114046 4 6 -0.000173729 0.000041527 0.000199823 5 1 -0.000011544 -0.000005823 0.000003405 6 1 -0.000013505 0.000004121 0.000006983 7 6 -0.000101126 -0.000037781 0.000028945 8 6 -0.000007611 0.000002247 0.000033085 9 1 -0.000023696 0.000001788 0.000020238 10 6 0.000022480 -0.000032071 -0.000024838 11 6 -0.000029788 -0.000044048 -0.000011131 12 1 0.000002770 0.000003067 0.000002551 13 1 0.000010664 0.000000469 -0.000003860 14 1 -0.000000212 -0.000005961 -0.000002626 15 8 0.000417543 0.000070937 -0.000040109 16 1 -0.000012882 0.000001009 0.000003789 17 1 -0.000013694 0.000004371 0.000020250 18 16 0.000479445 0.000091414 -0.000336019 19 8 -0.000208333 -0.000122318 -0.000149408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479445 RMS 0.000116057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030173462 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50076 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484373 1.878947 1.271283 2 6 0 -1.199498 0.874486 0.737727 3 6 0 -0.799253 -0.552297 0.862028 4 6 0 0.260520 -0.949885 1.586263 5 1 0 -2.730624 2.211855 -0.068844 6 1 0 0.434360 1.737751 1.822606 7 6 0 -2.430203 1.164807 -0.017927 8 6 0 -1.622605 -1.544808 0.149466 9 1 0 0.888772 -0.278251 2.153017 10 6 0 -2.724662 -1.196804 -0.542299 11 6 0 -3.146120 0.196802 -0.621488 12 1 0 -1.299338 -2.583205 0.221456 13 1 0 -3.336698 -1.933617 -1.060552 14 1 0 -4.053353 0.414081 -1.182321 15 8 0 2.005616 1.268856 -0.865420 16 1 0 -0.760385 2.919549 1.178874 17 1 0 0.562686 -1.982350 1.684616 18 16 0 2.287621 -0.110061 -0.883505 19 8 0 3.182877 -0.984133 -0.237376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485475 1.487063 0.000000 4 C 2.942171 2.485960 1.343768 0.000000 5 H 2.636743 2.187112 3.498179 4.656493 0.000000 6 H 1.080723 2.142821 2.772874 2.703603 3.717456 7 C 2.440966 1.473069 2.526413 3.779595 1.090484 8 C 3.778379 2.525480 1.473340 2.442228 3.922739 9 H 2.704900 2.773575 2.142704 1.080280 4.923141 10 C 4.215237 2.873122 2.468750 3.674651 3.441388 11 C 3.673839 2.469020 2.875718 4.218324 2.130374 12 H 4.655868 3.497446 2.187466 2.638861 5.012530 13 H 5.301778 3.960665 3.470300 4.573109 4.305316 14 H 4.572048 3.470308 3.962627 5.304240 2.494280 15 O 3.337328 3.605325 3.764036 3.738840 4.894461 16 H 1.080544 2.137690 3.486491 4.022529 2.437103 17 H 4.022039 3.487607 2.139295 1.080260 5.613544 18 S 4.035247 3.969600 3.573688 3.303665 5.589074 19 O 4.891012 4.859064 4.153616 3.444852 6.724004 6 7 8 9 10 6 H 0.000000 7 C 3.452759 0.000000 8 C 4.219679 2.832357 0.000000 9 H 2.092827 4.220309 3.453317 0.000000 10 C 4.917703 2.436981 1.346914 4.600584 0.000000 11 C 4.600865 1.346795 2.438990 4.919747 1.458092 12 H 4.923419 3.922213 1.089933 3.719082 2.130019 13 H 6.001034 3.392496 2.133876 5.560742 1.089067 14 H 5.560688 2.134015 3.394030 6.002366 2.184032 15 O 3.148681 4.517252 4.702200 3.570972 5.344101 16 H 1.799570 2.701804 4.661930 3.727546 4.874955 17 H 3.724871 4.664830 2.706220 1.797133 4.047579 18 S 3.764575 4.963101 4.291316 3.347467 5.140079 19 O 4.382525 6.014380 4.853520 3.387501 5.919225 11 12 13 14 15 11 C 0.000000 12 H 3.442325 0.000000 13 H 2.183525 2.493259 0.000000 14 H 1.088492 4.305684 2.457663 0.000000 15 O 5.267750 5.190607 6.231711 6.127167 0.000000 16 H 4.043067 5.611366 5.933434 4.764058 3.815061 17 H 4.880786 2.443154 4.769016 5.938857 4.376651 18 S 5.448702 4.494848 5.915206 6.369612 1.407574 19 O 6.449679 4.780984 6.639578 7.430407 2.618462 16 17 18 19 16 H 0.000000 17 H 5.102442 0.000000 18 S 4.766790 3.616091 0.000000 19 O 5.726589 3.399395 1.408180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861981 0.5632301 0.5144266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3072842349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607165910E-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 -0.000124902 0.000021407 0.000054273 2 6 -0.000104450 -0.000000166 0.000062436 3 6 -0.000078858 -0.000001310 0.000110264 4 6 -0.000169416 0.000037792 0.000190822 5 1 -0.000010646 -0.000005562 0.000002998 6 1 -0.000012127 0.000003780 0.000005802 7 6 -0.000093560 -0.000036806 0.000025692 8 6 -0.000008168 0.000000822 0.000033462 9 1 -0.000023181 0.000001281 0.000019045 10 6 0.000021211 -0.000031566 -0.000021482 11 6 -0.000027451 -0.000042628 -0.000010267 12 1 0.000002469 0.000002786 0.000002693 13 1 0.000010133 0.000000464 -0.000003306 14 1 -0.000000134 -0.000005707 -0.000002400 15 8 0.000401315 0.000065585 -0.000029498 16 1 -0.000011418 0.000000812 0.000002634 17 1 -0.000013618 0.000004047 0.000019537 18 16 0.000453571 0.000092446 -0.000310077 19 8 -0.000210770 -0.000107477 -0.000152626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453571 RMS 0.000110289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587291 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.77001 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491922 1.880283 1.274407 2 6 0 -1.205801 0.874609 0.741517 3 6 0 -0.804807 -0.551743 0.868374 4 6 0 0.250903 -0.948127 1.599089 5 1 0 -2.738497 2.209308 -0.066545 6 1 0 0.426321 1.740426 1.826869 7 6 0 -2.435741 1.162922 -0.016194 8 6 0 -1.623219 -1.545205 0.151437 9 1 0 0.875662 -0.275538 2.168563 10 6 0 -2.723625 -1.198831 -0.543751 11 6 0 -3.148103 0.193912 -0.622338 12 1 0 -1.297746 -2.582936 0.223186 13 1 0 -3.332101 -1.936311 -1.065198 14 1 0 -4.054649 0.409690 -1.184863 15 8 0 2.023768 1.273814 -0.866775 16 1 0 -0.768633 2.920543 1.180509 17 1 0 0.553745 -1.980229 1.699147 18 16 0 2.296516 -0.106733 -0.891872 19 8 0 3.176647 -0.993116 -0.241988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343493 0.000000 3 C 2.485459 1.487067 0.000000 4 C 2.942296 2.485917 1.343722 0.000000 5 H 2.636951 2.187131 3.498090 4.656205 0.000000 6 H 1.080715 2.142767 2.772801 2.703881 3.717653 7 C 2.441043 1.473093 2.526357 3.779381 1.090468 8 C 3.778208 2.525457 1.473351 2.442239 3.922720 9 H 2.705063 2.773408 2.142606 1.080278 4.922633 10 C 4.215108 2.873127 2.468741 3.674566 3.441418 11 C 3.673797 2.469005 2.875632 4.218084 2.130377 12 H 4.655614 3.497390 2.187465 2.638944 5.012516 13 H 5.301581 3.960637 3.470295 4.573057 4.305326 14 H 4.572054 3.470306 3.962525 5.303945 2.494297 15 O 3.358743 3.629887 3.787378 3.763051 4.918809 16 H 1.080522 2.137680 3.486475 4.022595 2.437491 17 H 4.022111 3.487572 2.139257 1.080259 5.613265 18 S 4.051713 3.987131 3.593703 3.331271 5.603264 19 O 4.900435 4.864312 4.156884 3.457104 6.728687 6 7 8 9 10 6 H 0.000000 7 C 3.452795 0.000000 8 C 4.219367 2.832356 0.000000 9 H 2.093507 4.219919 3.453297 0.000000 10 C 4.917442 2.437020 1.346906 4.600434 0.000000 11 C 4.600742 1.346793 2.438960 4.919370 1.458111 12 H 4.922973 3.922217 1.089939 3.719178 2.130040 13 H 6.000682 3.392509 2.133880 5.560634 1.089049 14 H 5.560619 2.134012 3.393989 6.001914 2.184030 15 O 3.166272 4.541256 4.720607 3.596097 5.362467 16 H 1.799548 2.701959 4.661782 3.727585 4.874865 17 H 3.725026 4.664635 2.706256 1.797208 4.047509 18 S 3.781690 4.977258 4.303721 3.378400 5.149338 19 O 4.395078 6.016509 4.847504 3.408842 5.911564 11 12 13 14 15 11 C 0.000000 12 H 3.442327 0.000000 13 H 2.183536 2.493322 0.000000 14 H 1.088494 4.305685 2.457665 0.000000 15 O 5.289063 5.205284 6.247368 6.147767 0.000000 16 H 4.043100 5.611124 5.933262 4.764165 3.834136 17 H 4.880559 2.443304 4.768997 5.938562 4.397012 18 S 5.459571 4.504848 5.921041 6.378858 1.407455 19 O 6.446407 4.771175 6.628053 7.426204 2.618866 16 17 18 19 16 H 0.000000 17 H 5.102474 0.000000 18 S 4.780618 3.641513 0.000000 19 O 5.736328 3.409107 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782809 0.5606807 0.5126028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354628905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110007799E-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 -0.000112397 0.000019178 0.000043733 2 6 -0.000096092 -0.000001538 0.000056307 3 6 -0.000073029 -0.000003425 0.000105884 4 6 -0.000163840 0.000034810 0.000180715 5 1 -0.000009825 -0.000005322 0.000002620 6 1 -0.000010896 0.000003482 0.000004736 7 6 -0.000086595 -0.000035814 0.000022679 8 6 -0.000008413 -0.000000418 0.000033550 9 1 -0.000022511 0.000000881 0.000017752 10 6 0.000019933 -0.000031119 -0.000018185 11 6 -0.000025455 -0.000041410 -0.000009274 12 1 0.000002214 0.000002539 0.000002798 13 1 0.000009590 0.000000422 -0.000002766 14 1 -0.000000090 -0.000005490 -0.000002164 15 8 0.000386484 0.000059374 -0.000019857 16 1 -0.000010124 0.000000598 0.000001630 17 1 -0.000013393 0.000003822 0.000018685 18 16 0.000426872 0.000092876 -0.000283120 19 8 -0.000212432 -0.000093447 -0.000155722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426872 RMS 0.000104591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035186419 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03927 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499101 1.881556 1.277038 2 6 0 -1.211937 0.874662 0.745108 3 6 0 -0.810347 -0.551278 0.874713 4 6 0 0.241212 -0.946467 1.611953 5 1 0 -2.746194 2.206703 -0.064426 6 1 0 0.418713 1.743037 1.830534 7 6 0 -2.441157 1.160972 -0.014570 8 6 0 -1.623868 -1.545692 0.153521 9 1 0 0.862451 -0.272932 2.184151 10 6 0 -2.722620 -1.200936 -0.545067 11 6 0 -3.150053 0.190951 -0.623150 12 1 0 -1.296235 -2.582761 0.225103 13 1 0 -3.327582 -1.939081 -1.069616 14 1 0 -4.055938 0.405227 -1.187316 15 8 0 2.042196 1.278932 -0.867738 16 1 0 -0.776387 2.921491 1.181482 17 1 0 0.544624 -1.978224 1.713835 18 16 0 2.305238 -0.103237 -0.900063 19 8 0 3.170021 -1.002088 -0.246933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.485443 1.487070 0.000000 4 C 2.942439 2.485875 1.343680 0.000000 5 H 2.637172 2.187150 3.497992 4.655892 0.000000 6 H 1.080707 2.142718 2.772736 2.704203 3.717862 7 C 2.441122 1.473114 2.526294 3.779151 1.090453 8 C 3.778018 2.525426 1.473361 2.442257 3.922701 9 H 2.705273 2.773248 2.142513 1.080277 4.922094 10 C 4.214957 2.873121 2.468728 3.674479 3.441449 11 C 3.673746 2.468985 2.875538 4.217829 2.130383 12 H 4.655332 3.497326 2.187464 2.639044 5.012502 13 H 5.301355 3.960597 3.470285 4.573006 4.305339 14 H 4.572054 3.470299 3.962414 5.303629 2.494319 15 O 3.379557 3.654324 3.810880 3.787455 4.943152 16 H 1.080501 2.137670 3.486458 4.022675 2.437899 17 H 4.022196 3.487535 2.139217 1.080260 5.612960 18 S 4.067369 4.004172 3.613508 3.358790 5.617035 19 O 4.909210 4.869075 4.159886 3.469362 6.732848 6 7 8 9 10 6 H 0.000000 7 C 3.452834 0.000000 8 C 4.219034 2.832356 0.000000 9 H 2.094297 4.219512 3.453283 0.000000 10 C 4.917157 2.437059 1.346900 4.600279 0.000000 11 C 4.600612 1.346790 2.438931 4.918976 1.458130 12 H 4.922498 3.922222 1.089945 3.719289 2.130065 13 H 6.000299 3.392521 2.133884 5.560525 1.089031 14 H 5.560544 2.134011 3.393949 6.001437 2.184028 15 O 3.183043 4.565333 4.739356 3.621340 5.381202 16 H 1.799524 2.702116 4.661615 3.727664 4.874752 17 H 3.725219 4.664421 2.706293 1.797285 4.047431 18 S 3.797877 4.991051 4.316085 3.409224 5.158519 19 O 4.406957 6.018150 4.841203 3.430264 5.903528 11 12 13 14 15 11 C 0.000000 12 H 3.442332 0.000000 13 H 2.183548 2.493389 0.000000 14 H 1.088497 4.305689 2.457668 0.000000 15 O 5.310647 5.220354 6.263456 6.168689 0.000000 16 H 4.043123 5.610855 5.933060 4.764267 3.852494 17 H 4.880313 2.443471 4.768974 5.938239 4.417727 18 S 5.470231 4.514936 5.926865 6.387927 1.407348 19 O 6.442687 4.761175 6.616163 7.421545 2.619244 16 17 18 19 16 H 0.000000 17 H 5.102517 0.000000 18 S 4.793561 3.667125 0.000000 19 O 5.745344 3.419088 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705477 0.5581974 0.5108037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694675363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585895264E-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 -0.000101220 0.000017257 0.000034262 2 6 -0.000088194 -0.000002494 0.000050475 3 6 -0.000067163 -0.000004907 0.000100893 4 6 -0.000156993 0.000032498 0.000169623 5 1 -0.000009071 -0.000005103 0.000002267 6 1 -0.000009802 0.000003229 0.000003770 7 6 -0.000080177 -0.000034800 0.000019871 8 6 -0.000008364 -0.000001484 0.000033346 9 1 -0.000021682 0.000000587 0.000016383 10 6 0.000018633 -0.000030713 -0.000014938 11 6 -0.000023767 -0.000040362 -0.000008170 12 1 0.000002002 0.000002327 0.000002869 13 1 0.000009031 0.000000345 -0.000002238 14 1 -0.000000078 -0.000005308 -0.000001915 15 8 0.000372804 0.000052094 -0.000010956 16 1 -0.000008993 0.000000378 0.000000770 17 1 -0.000013014 0.000003679 0.000017700 18 16 0.000399412 0.000092846 -0.000255363 19 8 -0.000213366 -0.000080069 -0.000158649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399412 RMS 0.000098960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038034117 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30852 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505946 1.882787 1.279191 2 6 0 -1.217915 0.874657 0.748493 3 6 0 -0.815847 -0.550883 0.881009 4 6 0 0.231514 -0.944864 1.624771 5 1 0 -2.753746 2.204032 -0.062490 6 1 0 0.411498 1.745615 1.833618 7 6 0 -2.446469 1.158953 -0.013058 8 6 0 -1.624536 -1.546264 0.155711 9 1 0 0.849219 -0.270379 2.199667 10 6 0 -2.721649 -1.203132 -0.546233 11 6 0 -3.151987 0.187902 -0.623913 12 1 0 -1.294776 -2.582672 0.227199 13 1 0 -3.323149 -1.941949 -1.073771 14 1 0 -4.057246 0.400664 -1.189659 15 8 0 2.060967 1.284207 -0.868294 16 1 0 -0.783710 2.922407 1.181830 17 1 0 0.535415 -1.976288 1.728580 18 16 0 2.313747 -0.099585 -0.908032 19 8 0 3.162988 -1.011075 -0.252241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343453 0.000000 3 C 2.485426 1.487073 0.000000 4 C 2.942598 2.485833 1.343640 0.000000 5 H 2.637407 2.187169 3.497885 4.655553 0.000000 6 H 1.080699 2.142674 2.772678 2.704568 3.718084 7 C 2.441203 1.473135 2.526227 3.778904 1.090437 8 C 3.777809 2.525389 1.473369 2.442282 3.922683 9 H 2.705527 2.773096 2.142426 1.080275 4.921527 10 C 4.214784 2.873106 2.468710 3.674389 3.441482 11 C 3.673686 2.468960 2.875438 4.217561 2.130391 12 H 4.655026 3.497253 2.187465 2.639163 5.012489 13 H 5.301101 3.960546 3.470273 4.572957 4.305353 14 H 4.572050 3.470288 3.962294 5.303293 2.494345 15 O 3.399858 3.678696 3.834538 3.811959 4.967581 16 H 1.080482 2.137661 3.486441 4.022768 2.438327 17 H 4.022294 3.487496 2.139174 1.080263 5.612628 18 S 4.082207 4.020679 3.633001 3.386043 5.630371 19 O 4.917398 4.873373 4.162591 3.481537 6.736517 6 7 8 9 10 6 H 0.000000 7 C 3.452877 0.000000 8 C 4.218681 2.832358 0.000000 9 H 2.095191 4.219088 3.453274 0.000000 10 C 4.916850 2.437097 1.346894 4.600119 0.000000 11 C 4.600473 1.346788 2.438904 4.918564 1.458150 12 H 4.921993 3.922228 1.089951 3.719414 2.130092 13 H 5.999886 3.392533 2.133888 5.560414 1.089014 14 H 5.560465 2.134010 3.393910 6.000936 2.184027 15 O 3.199059 4.589564 4.758475 3.646568 5.400370 16 H 1.799497 2.702276 4.661430 3.727779 4.874616 17 H 3.725447 4.664190 2.706331 1.797365 4.047346 18 S 3.813130 5.004453 4.328337 3.439739 5.167584 19 O 4.418240 6.019322 4.834588 3.451668 5.895106 11 12 13 14 15 11 C 0.000000 12 H 3.442340 0.000000 13 H 2.183561 2.493460 0.000000 14 H 1.088499 4.305695 2.457675 0.000000 15 O 5.332588 5.235826 6.280049 6.190029 0.000000 16 H 4.043137 5.610561 5.932828 4.764366 3.870258 17 H 4.880049 2.443654 4.768948 5.937891 4.438682 18 S 5.480658 4.525031 5.932653 6.396805 1.407252 19 O 6.438524 4.750941 6.603894 7.416437 2.619598 16 17 18 19 16 H 0.000000 17 H 5.102572 0.000000 18 S 4.805643 3.692723 0.000000 19 O 5.753718 3.429202 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630257 0.5557834 0.5090287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095840899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035214801E-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 -0.000091257 0.000015639 0.000025775 2 6 -0.000080738 -0.000003068 0.000044895 3 6 -0.000061307 -0.000005795 0.000095339 4 6 -0.000148947 0.000030767 0.000157743 5 1 -0.000008374 -0.000004904 0.000001936 6 1 -0.000008832 0.000003016 0.000002895 7 6 -0.000074256 -0.000033759 0.000017252 8 6 -0.000008038 -0.000002384 0.000032867 9 1 -0.000020700 0.000000391 0.000014960 10 6 0.000017308 -0.000030325 -0.000011767 11 6 -0.000022354 -0.000039460 -0.000006965 12 1 0.000001831 0.000002149 0.000002903 13 1 0.000008456 0.000000237 -0.000001726 14 1 -0.000000093 -0.000005157 -0.000001656 15 8 0.000360022 0.000043563 -0.000002598 16 1 -0.000008012 0.000000163 0.000000038 17 1 -0.000012493 0.000003603 0.000016610 18 16 0.000371422 0.000092531 -0.000227125 19 8 -0.000213638 -0.000067206 -0.000161377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371422 RMS 0.000093428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041201999 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57777 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512493 1.883996 1.280877 2 6 0 -1.223743 0.874607 0.751658 3 6 0 -0.821277 -0.550535 0.887225 4 6 0 0.221880 -0.943274 1.637458 5 1 0 -2.761182 2.201287 -0.060743 6 1 0 0.404644 1.748193 1.836134 7 6 0 -2.451695 1.156861 -0.011658 8 6 0 -1.625202 -1.546915 0.157998 9 1 0 0.836050 -0.267823 2.214998 10 6 0 -2.720714 -1.205430 -0.547232 11 6 0 -3.153921 0.184750 -0.624613 12 1 0 -1.293337 -2.582658 0.229466 13 1 0 -3.318810 -1.944942 -1.077626 14 1 0 -4.058600 0.395969 -1.191868 15 8 0 2.080143 1.289630 -0.868417 16 1 0 -0.790666 2.923305 1.181588 17 1 0 0.526213 -1.974371 1.743282 18 16 0 2.322002 -0.095789 -0.915734 19 8 0 3.155537 -1.020106 -0.257943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343434 0.000000 3 C 2.485408 1.487074 0.000000 4 C 2.942772 2.485791 1.343603 0.000000 5 H 2.637655 2.187189 3.497771 4.655191 0.000000 6 H 1.080691 2.142635 2.772627 2.704971 3.718318 7 C 2.441286 1.473154 2.526154 3.778644 1.090421 8 C 3.777582 2.525345 1.473377 2.442313 3.922666 9 H 2.705822 2.772951 2.142344 1.080273 4.920932 10 C 4.214591 2.873081 2.468687 3.674296 3.441516 11 C 3.673619 2.468929 2.875331 4.217278 2.130402 12 H 4.654695 3.497172 2.187467 2.639299 5.012477 13 H 5.300822 3.960485 3.470256 4.572909 4.305370 14 H 4.572042 3.470274 3.962166 5.302939 2.494375 15 O 3.419722 3.703046 3.858332 3.836458 4.992183 16 H 1.080464 2.137652 3.486424 4.022872 2.438776 17 H 4.022403 3.487455 2.139129 1.080268 5.612272 18 S 4.096219 4.036604 3.652076 3.412848 5.643255 19 O 4.925060 4.877225 4.164968 3.493536 6.739720 6 7 8 9 10 6 H 0.000000 7 C 3.452923 0.000000 8 C 4.218311 2.832362 0.000000 9 H 2.096180 4.218647 3.453271 0.000000 10 C 4.916522 2.437135 1.346888 4.599955 0.000000 11 C 4.600327 1.346787 2.438878 4.918137 1.458169 12 H 4.921462 3.922236 1.089958 3.719554 2.130123 13 H 5.999446 3.392544 2.133893 5.560302 1.088997 14 H 5.560382 2.134009 3.393871 6.000412 2.184027 15 O 3.214369 4.614024 4.777980 3.671631 5.420029 16 H 1.799468 2.702439 4.661228 3.727927 4.874460 17 H 3.725706 4.663943 2.706369 1.797448 4.047254 18 S 3.827441 5.017436 4.340402 3.469745 5.176493 19 O 4.429000 6.020041 4.827629 3.472951 5.886286 11 12 13 14 15 11 C 0.000000 12 H 3.442350 0.000000 13 H 2.183574 2.493534 0.000000 14 H 1.088501 4.305705 2.457683 0.000000 15 O 5.354963 5.251698 6.297215 6.211877 0.000000 16 H 4.043144 5.610245 5.932570 4.764463 3.887539 17 H 4.879766 2.443852 4.768919 5.937519 4.459750 18 S 5.490827 4.535050 5.938378 6.405478 1.407167 19 O 6.433925 4.740424 6.591234 7.410888 2.619929 16 17 18 19 16 H 0.000000 17 H 5.102637 0.000000 18 S 4.816886 3.718104 0.000000 19 O 5.761533 3.439312 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557436 0.5534431 0.5072773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561827164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458412905E-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 -0.000082396 0.000014310 0.000018176 2 6 -0.000073716 -0.000003297 0.000039566 3 6 -0.000055529 -0.000006140 0.000089277 4 6 -0.000139850 0.000029532 0.000145332 5 1 -0.000007734 -0.000004726 0.000001625 6 1 -0.000007978 0.000002843 0.000002104 7 6 -0.000068793 -0.000032690 0.000014817 8 6 -0.000007456 -0.000003124 0.000032132 9 1 -0.000019585 0.000000282 0.000013521 10 6 0.000015973 -0.000029936 -0.000008695 11 6 -0.000021193 -0.000038677 -0.000005678 12 1 0.000001697 0.000002002 0.000002908 13 1 0.000007866 0.000000100 -0.000001240 14 1 -0.000000130 -0.000005035 -0.000001389 15 8 0.000347904 0.000033601 0.000005381 16 1 -0.000007164 -0.000000038 -0.000000582 17 1 -0.000011845 0.000003580 0.000015442 18 16 0.000343214 0.000092193 -0.000198849 19 8 -0.000213285 -0.000054782 -0.000163847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347904 RMS 0.000088054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044760327 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84701 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518774 1.885204 1.282104 2 6 0 -1.229426 0.874527 0.754591 3 6 0 -0.826606 -0.550212 0.893323 4 6 0 0.212384 -0.941654 1.649926 5 1 0 -2.768530 2.198461 -0.059188 6 1 0 0.398121 1.750805 1.838085 7 6 0 -2.456852 1.154690 -0.010373 8 6 0 -1.625846 -1.547638 0.160373 9 1 0 0.823030 -0.265208 2.230029 10 6 0 -2.719817 -1.207844 -0.548049 11 6 0 -3.155873 0.181477 -0.625236 12 1 0 -1.291883 -2.582711 0.231895 13 1 0 -3.314574 -1.948082 -1.081144 14 1 0 -4.060028 0.391114 -1.193917 15 8 0 2.099773 1.295184 -0.868063 16 1 0 -0.797317 2.924200 1.180783 17 1 0 0.517118 -1.972423 1.757842 18 16 0 2.329962 -0.091860 -0.923128 19 8 0 3.147655 -1.029205 -0.264069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343415 0.000000 3 C 2.485390 1.487074 0.000000 4 C 2.942960 2.485750 1.343568 0.000000 5 H 2.637915 2.187208 3.497649 4.654809 0.000000 6 H 1.080683 2.142600 2.772582 2.705408 3.718565 7 C 2.441371 1.473173 2.526076 3.778369 1.090405 8 C 3.777340 2.525297 1.473384 2.442351 3.922651 9 H 2.706155 2.772812 2.142267 1.080271 4.920313 10 C 4.214380 2.873048 2.468660 3.674202 3.441551 11 C 3.673544 2.468894 2.875218 4.216983 2.130415 12 H 4.654342 3.497085 2.187470 2.639451 5.012467 13 H 5.300521 3.960415 3.470237 4.572863 4.305389 14 H 4.572030 3.470256 3.962030 5.302567 2.494409 15 O 3.439205 3.727403 3.882224 3.860823 5.017028 16 H 1.080446 2.137644 3.486407 4.022986 2.439244 17 H 4.022523 3.487413 2.139082 1.080275 5.611894 18 S 4.109395 4.051900 3.670627 3.439025 5.655668 19 O 4.932254 4.880646 4.166982 3.505262 6.742481 6 7 8 9 10 6 H 0.000000 7 C 3.452973 0.000000 8 C 4.217925 2.832367 0.000000 9 H 2.097254 4.218192 3.453273 0.000000 10 C 4.916175 2.437173 1.346883 4.599788 0.000000 11 C 4.600176 1.346785 2.438853 4.917696 1.458189 12 H 4.920907 3.922246 1.089965 3.719707 2.130157 13 H 5.998981 3.392556 2.133898 5.560188 1.088980 14 H 5.560296 2.134009 3.393833 5.999868 2.184028 15 O 3.229001 4.638772 4.797871 3.696360 5.440221 16 H 1.799437 2.702606 4.661012 3.728105 4.874286 17 H 3.725993 4.663681 2.706408 1.797533 4.047155 18 S 3.840797 5.029970 4.352205 3.499042 5.185207 19 O 4.439307 6.020321 4.820295 3.494009 5.877056 11 12 13 14 15 11 C 0.000000 12 H 3.442364 0.000000 13 H 2.183589 2.493612 0.000000 14 H 1.088504 4.305717 2.457694 0.000000 15 O 5.377837 5.267952 6.315009 6.234314 0.000000 16 H 4.043146 5.609907 5.932288 4.764558 3.904433 17 H 4.879468 2.444064 4.768888 5.937125 4.480785 18 S 5.500713 4.544908 5.944015 6.413935 1.407093 19 O 6.428893 4.729574 6.578172 7.404905 2.620239 16 17 18 19 16 H 0.000000 17 H 5.102711 0.000000 18 S 4.827311 3.743063 0.000000 19 O 5.768866 3.449277 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487319 0.5511814 0.5055501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0097453946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856102486E-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 -0.000074529 0.000013262 0.000011372 2 6 -0.000067122 -0.000003225 0.000034482 3 6 -0.000049894 -0.000006014 0.000082850 4 6 -0.000129928 0.000028717 0.000132675 5 1 -0.000007149 -0.000004565 0.000001342 6 1 -0.000007225 0.000002705 0.000001386 7 6 -0.000063769 -0.000031598 0.000012573 8 6 -0.000006642 -0.000003709 0.000031171 9 1 -0.000018356 0.000000247 0.000012084 10 6 0.000014644 -0.000029524 -0.000005771 11 6 -0.000020243 -0.000037996 -0.000004343 12 1 0.000001596 0.000001891 0.000002878 13 1 0.000007268 -0.000000060 -0.000000786 14 1 -0.000000187 -0.000004936 -0.000001115 15 8 0.000336233 0.000022066 0.000013102 16 1 -0.000006439 -0.000000216 -0.000001103 17 1 -0.000011085 0.000003602 0.000014221 18 16 0.000315257 0.000092013 -0.000170939 19 8 -0.000212427 -0.000042660 -0.000166079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336233 RMS 0.000082920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048829627 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11626 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011646 1.761315 0.853734 2 6 0 -0.931695 0.813414 0.528680 3 6 0 -0.632398 -0.604016 0.661514 4 6 0 0.594544 -1.039223 1.109743 5 1 0 -2.372702 2.265528 -0.228879 6 1 0 0.818392 1.591762 1.558817 7 6 0 -2.175178 1.198072 -0.124573 8 6 0 -1.612261 -1.553241 0.144141 9 1 0 1.197530 -0.470677 1.810959 10 6 0 -2.766649 -1.137239 -0.432205 11 6 0 -3.057763 0.272185 -0.573750 12 1 0 -1.384362 -2.612414 0.255911 13 1 0 -3.505208 -1.847583 -0.804378 14 1 0 -3.994840 0.555403 -1.047614 15 8 0 1.399430 1.190545 -0.523112 16 1 0 -0.093607 2.799044 0.557738 17 1 0 0.849559 -2.091351 1.130164 18 16 0 1.930326 -0.169363 -0.579374 19 8 0 3.206544 -0.647343 -0.148453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376252 0.000000 3 C 2.458970 1.454762 0.000000 4 C 2.871990 2.469677 1.376845 0.000000 5 H 2.666720 2.181520 3.472137 4.638732 0.000000 6 H 1.084772 2.174813 2.780536 2.678405 3.719260 7 C 2.461001 1.456348 2.499124 3.768340 1.090576 8 C 3.758574 2.492408 1.459052 2.463045 3.911574 9 H 2.702664 2.797629 2.165096 1.085606 4.939060 10 C 4.215943 2.845242 2.456740 3.699301 3.431524 11 C 3.698174 2.455289 2.859370 4.230046 2.135804 12 H 4.629875 3.466354 2.182573 2.668338 5.000616 13 H 5.304879 3.934580 3.456636 4.596224 4.304817 14 H 4.595789 3.454581 3.946059 5.315963 2.495232 15 O 2.036524 2.585080 2.958397 2.878528 3.933337 16 H 1.084238 2.155449 3.447010 3.938343 2.469348 17 H 3.952410 3.460102 2.151277 1.082785 5.586802 18 S 3.076142 3.222546 2.880327 2.322518 4.956571 19 O 4.124729 4.440422 3.923697 2.925606 6.294384 6 7 8 9 10 6 H 0.000000 7 C 3.456913 0.000000 8 C 4.219054 2.821136 0.000000 9 H 2.112101 4.231568 3.441679 0.000000 10 C 4.925863 2.428611 1.355671 4.603347 0.000000 11 C 4.616676 1.355723 2.436601 4.934187 1.446118 12 H 4.921868 3.910239 1.089164 3.697483 2.135501 13 H 6.008934 3.392216 2.137656 5.554422 1.090216 14 H 5.570881 2.139205 3.397550 6.015396 2.179958 15 O 2.198411 3.596764 4.128422 2.871987 4.773160 16 H 1.814230 2.713226 4.628148 3.732113 4.859986 17 H 3.708103 4.641519 2.705986 1.791968 4.053182 18 S 2.984932 4.351079 3.871500 2.518228 4.797918 19 O 3.692104 5.689381 4.911938 2.811875 5.999962 11 12 13 14 15 11 C 0.000000 12 H 3.436499 0.000000 13 H 2.178718 2.491419 0.000000 14 H 1.087600 4.306837 2.464396 0.000000 15 O 4.551101 4.776910 5.776228 5.456799 0.000000 16 H 4.056045 5.571447 5.923303 4.778148 2.446357 17 H 4.874094 2.454837 4.771359 5.934326 3.715713 18 S 5.007597 4.201590 5.693161 5.987665 1.460947 19 O 6.345703 5.010133 6.849702 7.356291 2.604585 16 17 18 19 16 H 0.000000 17 H 5.013301 0.000000 18 S 3.768390 2.790093 0.000000 19 O 4.823617 3.045554 1.429297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253320 0.6934654 0.5933271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6666307574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_exo_IRC.chk" B after Tr= 0.021075 -0.003765 -0.017991 Rot= 0.999996 -0.000246 -0.001391 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392392315854E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.49D-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 0.002606206 -0.000547145 -0.001912426 2 6 -0.000236710 -0.000750952 -0.000500006 3 6 -0.000450824 0.000340823 -0.000529834 4 6 0.001710004 0.000532205 -0.001632653 5 1 0.000025744 -0.000005891 0.000006114 6 1 -0.000187402 0.000058173 0.000052282 7 6 0.000481290 -0.000000814 0.000211745 8 6 0.000267251 0.000150980 0.000259679 9 1 -0.000117726 -0.000115989 0.000045394 10 6 -0.000160116 0.000280674 0.000022745 11 6 -0.000015492 -0.000252993 0.000087169 12 1 0.000003878 0.000009016 0.000010005 13 1 0.000005186 0.000003286 0.000008765 14 1 0.000006230 0.000011711 0.000018543 15 8 -0.002291209 0.001039270 0.002080194 16 1 0.000154605 -0.000075710 -0.000174414 17 1 0.000046833 0.000019122 -0.000086761 18 16 -0.001712237 -0.001072029 0.001843264 19 8 -0.000135512 0.000376264 0.000190195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606206 RMS 0.000807649 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 = 0.000003746 at pt 42 Maximum DWI gradient std dev = 0.072245646 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029071 1.755662 0.838074 2 6 0 -0.931369 0.809644 0.525479 3 6 0 -0.633519 -0.602313 0.658351 4 6 0 0.605465 -1.034677 1.096228 5 1 0 -2.370373 2.264890 -0.227781 6 1 0 0.814782 1.591120 1.568633 7 6 0 -2.172509 1.197589 -0.123404 8 6 0 -1.611196 -1.552113 0.145588 9 1 0 1.193144 -0.474640 1.817471 10 6 0 -2.767230 -1.135815 -0.431803 11 6 0 -3.057623 0.271197 -0.572948 12 1 0 -1.383903 -2.611331 0.257080 13 1 0 -3.504717 -1.847541 -0.803629 14 1 0 -3.994416 0.556629 -1.045881 15 8 0 1.386528 1.195056 -0.510673 16 1 0 -0.075630 2.792203 0.535935 17 1 0 0.855410 -2.088196 1.119406 18 16 0 1.924899 -0.171654 -0.573889 19 8 0 3.205924 -0.645290 -0.147337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383875 0.000000 3 C 2.455885 1.449136 0.000000 4 C 2.860921 2.467618 1.383386 0.000000 5 H 2.674451 2.180796 3.467383 4.636351 0.000000 6 H 1.085418 2.178972 2.781607 2.676153 3.718371 7 C 2.466341 1.453264 2.493848 3.766650 1.090493 8 C 3.756512 2.486841 1.456330 2.466787 3.909637 9 H 2.699728 2.798605 2.167155 1.085910 4.938293 10 C 4.218119 2.841054 2.454747 3.704076 3.429856 11 C 3.704362 2.453044 2.855766 4.231982 2.136882 12 H 4.626519 3.461199 2.181799 2.673498 4.998575 13 H 5.307157 3.930557 3.454237 4.600413 4.304698 14 H 4.601675 3.451875 3.942484 5.317874 2.494987 15 O 1.994013 2.568035 2.945801 2.857254 3.916488 16 H 1.084743 2.159384 3.442233 3.927191 2.475311 17 H 3.941729 3.455837 2.153446 1.083010 5.583005 18 S 3.049975 3.214004 2.872174 2.296738 4.950343 19 O 4.102195 4.436971 3.923303 2.908688 6.290525 6 7 8 9 10 6 H 0.000000 7 C 3.455685 0.000000 8 C 4.217859 2.819271 0.000000 9 H 2.114815 4.229771 3.438090 0.000000 10 C 4.926330 2.427669 1.357608 4.602277 0.000000 11 C 4.617801 1.357837 2.435755 4.933498 1.443583 12 H 4.920872 3.908266 1.089053 3.693432 2.136657 13 H 6.009167 3.392684 2.138624 5.552020 1.090273 14 H 5.570838 2.140360 3.397959 6.014406 2.178862 15 O 2.192550 3.580046 4.118733 2.871504 4.763705 16 H 1.817113 2.715589 4.624220 3.731539 4.859069 17 H 3.706861 4.637807 2.705523 1.790229 4.054233 18 S 2.988333 4.343560 3.863584 2.519101 4.792272 19 O 3.696437 5.685448 4.910477 2.817956 6.000009 11 12 13 14 15 11 C 0.000000 12 H 3.435005 0.000000 13 H 2.177649 2.491251 0.000000 14 H 1.087528 4.306792 2.465466 0.000000 15 O 4.539590 4.770044 5.767799 5.445052 0.000000 16 H 4.059234 5.566644 5.922862 4.780880 2.405031 17 H 4.872641 2.455973 4.771445 5.933328 3.703915 18 S 5.002164 4.194127 5.687012 5.982596 1.470283 19 O 6.344534 5.009529 6.849003 7.355058 2.613252 16 17 18 19 16 H 0.000000 17 H 5.002556 0.000000 18 S 3.744098 2.772037 0.000000 19 O 4.801230 3.035051 1.430840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384858 0.6958577 0.5945844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9837629024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464403390379E-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 0.006156270 -0.001624434 -0.004911203 2 6 -0.000318855 -0.001528852 -0.001144203 3 6 -0.000802172 0.000662372 -0.001172325 4 6 0.003891604 0.001431818 -0.004113702 5 1 0.000060136 -0.000016168 0.000024322 6 1 -0.000297191 0.000064513 0.000184310 7 6 0.001005140 -0.000077001 0.000499635 8 6 0.000514736 0.000378090 0.000574453 9 1 -0.000219108 -0.000199632 0.000137742 10 6 -0.000317571 0.000586268 0.000061479 11 6 -0.000018891 -0.000514192 0.000222817 12 1 0.000011956 0.000025529 0.000026034 13 1 0.000016166 0.000003567 0.000016034 14 1 0.000012229 0.000030938 0.000040131 15 8 -0.005691495 0.002446649 0.005285625 16 1 0.000425741 -0.000160602 -0.000502662 17 1 0.000134676 0.000072578 -0.000245763 18 16 -0.004316925 -0.002401426 0.004551996 19 8 -0.000246446 0.000819986 0.000465279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156270 RMS 0.001968715 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 = 0.000005268 at pt 68 Maximum DWI gradient std dev = 0.038566641 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047084 1.750173 0.822498 2 6 0 -0.931698 0.805535 0.522235 3 6 0 -0.635297 -0.600489 0.655061 4 6 0 0.616596 -1.030087 1.083316 5 1 0 -2.368233 2.264216 -0.226793 6 1 0 0.809546 1.591626 1.579530 7 6 0 -2.169853 1.197153 -0.121968 8 6 0 -1.610007 -1.550940 0.147173 9 1 0 1.187381 -0.479425 1.825425 10 6 0 -2.768002 -1.134235 -0.431558 11 6 0 -3.057614 0.269883 -0.572244 12 1 0 -1.383392 -2.610252 0.258003 13 1 0 -3.504092 -1.847586 -0.803190 14 1 0 -3.993905 0.557795 -1.044541 15 8 0 1.373413 1.200653 -0.498421 16 1 0 -0.059665 2.786061 0.516617 17 1 0 0.860257 -2.085251 1.110314 18 16 0 1.919898 -0.174293 -0.568732 19 8 0 3.205580 -0.643600 -0.146232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393023 0.000000 3 C 2.453425 1.443052 0.000000 4 C 2.849950 2.466077 1.391112 0.000000 5 H 2.683097 2.180006 3.462263 4.634439 0.000000 6 H 1.086086 2.183516 2.783448 2.675226 3.716647 7 C 2.472380 1.449618 2.488002 3.765317 1.090397 8 C 3.754912 2.480676 1.453055 2.470913 3.907707 9 H 2.697637 2.799986 2.169461 1.086163 4.937768 10 C 4.221040 2.836273 2.452357 3.709609 3.428004 11 C 3.711565 2.450373 2.851569 4.234457 2.138211 12 H 4.623659 3.455640 2.180928 2.679182 4.996536 13 H 5.310140 3.925942 3.451338 4.605137 4.304570 14 H 4.608384 3.448663 3.938339 5.320326 2.494673 15 O 1.950884 2.551743 2.934203 2.837404 3.899341 16 H 1.085367 2.164013 3.437912 3.916818 2.480820 17 H 3.931230 3.451606 2.156028 1.083268 5.579325 18 S 3.024322 3.206536 2.865019 2.271617 4.944827 19 O 4.079790 4.434401 3.923808 2.892058 6.287231 6 7 8 9 10 6 H 0.000000 7 C 3.453625 0.000000 8 C 4.216824 2.817425 0.000000 9 H 2.119546 4.227798 3.433665 0.000000 10 C 4.926829 2.426725 1.359973 4.600848 0.000000 11 C 4.618665 1.360403 2.434856 4.932571 1.440560 12 H 4.920486 3.906307 1.088935 3.688646 2.138052 13 H 6.009410 3.393330 2.139801 5.549000 1.090325 14 H 5.570251 2.141748 3.398517 6.013173 2.177510 15 O 2.188307 3.563210 4.109604 2.873592 4.754733 16 H 1.819887 2.717593 4.620566 3.732493 4.858276 17 H 3.707042 4.634033 2.704687 1.788036 4.055375 18 S 2.994391 4.336650 3.855892 2.522236 4.787141 19 O 3.703440 5.681923 4.909097 2.826219 6.000485 11 12 13 14 15 11 C 0.000000 12 H 3.433294 0.000000 13 H 2.176316 2.491016 0.000000 14 H 1.087474 4.306730 2.466581 0.000000 15 O 4.528331 4.763942 5.759748 5.433196 0.000000 16 H 4.062569 5.562313 5.922554 4.783370 2.365911 17 H 4.871075 2.456831 4.771324 5.932283 3.694390 18 S 4.997292 4.186778 5.681070 5.977911 1.481237 19 O 6.343779 5.008971 6.848422 7.354107 2.623383 16 17 18 19 16 H 0.000000 17 H 4.992836 0.000000 18 S 3.722949 2.755684 0.000000 19 O 4.781608 3.026186 1.432387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508184 0.6980772 0.5957142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2721344230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610545572266E-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 0.011136538 -0.003102115 -0.009037878 2 6 -0.000579297 -0.002605345 -0.002014517 3 6 -0.001423814 0.001083580 -0.002070468 4 6 0.006858349 0.002702892 -0.007311585 5 1 0.000103030 -0.000032945 0.000044996 6 1 -0.000465905 0.000104638 0.000414099 7 6 0.001680263 -0.000181924 0.000981827 8 6 0.000864874 0.000709059 0.001040331 9 1 -0.000385015 -0.000323605 0.000333174 10 6 -0.000590603 0.001038487 0.000069593 11 6 -0.000062266 -0.000963116 0.000376940 12 1 0.000025237 0.000049254 0.000039348 13 1 0.000035760 0.000000420 0.000016162 14 1 0.000024887 0.000056024 0.000055722 15 8 -0.010450930 0.004920679 0.009597931 16 1 0.000732845 -0.000277716 -0.000868514 17 1 0.000221845 0.000136449 -0.000413803 18 16 -0.007486267 -0.004551363 0.007879805 19 8 -0.000239532 0.001236645 0.000866837 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136538 RMS 0.003553109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016224256 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065553 1.744836 0.807023 2 6 0 -0.932559 0.801272 0.518927 3 6 0 -0.637578 -0.598703 0.651656 4 6 0 0.627842 -1.025509 1.071013 5 1 0 -2.366258 2.263535 -0.225913 6 1 0 0.802994 1.593134 1.590825 7 6 0 -2.167210 1.196784 -0.120301 8 6 0 -1.608697 -1.549749 0.148875 9 1 0 1.180580 -0.484815 1.834232 10 6 0 -2.768951 -1.132530 -0.431440 11 6 0 -3.057714 0.268292 -0.571616 12 1 0 -1.382868 -2.609214 0.258707 13 1 0 -3.503359 -1.847704 -0.802998 14 1 0 -3.993318 0.558919 -1.043549 15 8 0 1.360157 1.207165 -0.486315 16 1 0 -0.045401 2.780558 0.499491 17 1 0 0.864422 -2.082495 1.102413 18 16 0 1.915258 -0.177224 -0.563877 19 8 0 3.205437 -0.642194 -0.145114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403403 0.000000 3 C 2.451675 1.436858 0.000000 4 C 2.839132 2.465112 1.399754 0.000000 5 H 2.692529 2.179104 3.457003 4.632976 0.000000 6 H 1.086820 2.188185 2.785936 2.675476 3.714046 7 C 2.479016 1.445478 2.481827 3.764324 1.090290 8 C 3.753739 2.474146 1.449257 2.475332 3.905829 9 H 2.696254 2.801679 2.171902 1.086450 4.937377 10 C 4.224623 2.831099 2.449656 3.715780 3.426027 11 C 3.719627 2.447373 2.846951 4.237390 2.139770 12 H 4.621291 3.449914 2.179913 2.685315 4.994557 13 H 5.313722 3.920915 3.448002 4.610287 4.304453 14 H 4.615783 3.445042 3.933802 5.323242 2.494307 15 O 1.907305 2.536100 2.923539 2.818934 3.881996 16 H 1.086098 2.169102 3.434129 3.907178 2.485942 17 H 3.920958 3.447565 2.158894 1.083594 5.575816 18 S 2.999182 3.199997 2.858696 2.247197 4.939930 19 O 4.057505 4.432556 3.924984 2.875742 6.284391 6 7 8 9 10 6 H 0.000000 7 C 3.450675 0.000000 8 C 4.215825 2.815642 0.000000 9 H 2.125956 4.225598 3.428495 0.000000 10 C 4.927230 2.425821 1.362728 4.599087 0.000000 11 C 4.619137 1.363371 2.433933 4.931370 1.437128 12 H 4.920596 3.904416 1.088820 3.683290 2.139655 13 H 6.009529 3.394154 2.141165 5.545425 1.090360 14 H 5.569034 2.143345 3.399232 6.011675 2.175949 15 O 2.184928 3.546321 4.100991 2.877496 4.746231 16 H 1.822295 2.719294 4.617184 3.734598 4.857635 17 H 3.708445 4.630281 2.703584 1.785525 4.056666 18 S 3.002339 4.330267 3.848389 2.526914 4.782464 19 O 3.712398 5.678714 4.907745 2.835952 6.001310 11 12 13 14 15 11 C 0.000000 12 H 3.431412 0.000000 13 H 2.174759 2.490702 0.000000 14 H 1.087447 4.306668 2.467744 0.000000 15 O 4.517338 4.758570 5.752069 5.421294 0.000000 16 H 4.066053 5.558457 5.922396 4.785677 2.328728 17 H 4.869468 2.457557 4.771083 5.931262 3.686688 18 S 4.992895 4.179577 5.675306 5.973548 1.493549 19 O 6.343339 5.008471 6.847920 7.353362 2.634692 16 17 18 19 16 H 0.000000 17 H 4.984033 0.000000 18 S 3.704513 2.740591 0.000000 19 O 4.764314 3.018467 1.433917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623645 0.7001480 0.5967284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5366268594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852134398741E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-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 0.017358532 -0.004866482 -0.014069269 2 6 -0.001052931 -0.003863985 -0.003120192 3 6 -0.002306803 0.001480812 -0.003215160 4 6 0.010461664 0.004222269 -0.010957693 5 1 0.000150423 -0.000053025 0.000063889 6 1 -0.000708498 0.000194619 0.000707516 7 6 0.002480010 -0.000269848 0.001656355 8 6 0.001324873 0.001102432 0.001652886 9 1 -0.000615191 -0.000493416 0.000601588 10 6 -0.000995197 0.001632885 0.000043290 11 6 -0.000151095 -0.001613813 0.000547221 12 1 0.000040434 0.000075478 0.000046723 13 1 0.000063396 -0.000006458 0.000008814 14 1 0.000044318 0.000086245 0.000062532 15 8 -0.016342001 0.008542581 0.014791987 16 1 0.001037919 -0.000401155 -0.001223652 17 1 0.000307172 0.000203776 -0.000582905 18 16 -0.010986112 -0.007588604 0.011608897 19 8 -0.000110910 0.001615690 0.001377173 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358532 RMS 0.005488217 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 = 0.000003984 at pt 69 Maximum DWI gradient std dev = 0.008377515 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084328 1.739568 0.791600 2 6 0 -0.933750 0.797089 0.515531 3 6 0 -0.640129 -0.597126 0.648153 4 6 0 0.639076 -1.020976 1.059230 5 1 0 -2.364412 2.262873 -0.225138 6 1 0 0.795405 1.595501 1.601919 7 6 0 -2.164594 1.196493 -0.118455 8 6 0 -1.607298 -1.548567 0.150670 9 1 0 1.173098 -0.490628 1.843322 10 6 0 -2.770045 -1.130748 -0.431405 11 6 0 -3.057894 0.266499 -0.571030 12 1 0 -1.382370 -2.608250 0.259226 13 1 0 -3.502542 -1.847881 -0.802984 14 1 0 -3.992666 0.560027 -1.042839 15 8 0 1.346806 1.214445 -0.474294 16 1 0 -0.032526 2.775574 0.484229 17 1 0 0.868199 -2.079903 1.095207 18 16 0 1.910876 -0.180407 -0.559252 19 8 0 3.205444 -0.640975 -0.143977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414555 0.000000 3 C 2.450624 1.430957 0.000000 4 C 2.828423 2.464701 1.408900 0.000000 5 H 2.702579 2.178052 3.451867 4.631869 0.000000 6 H 1.087659 2.192642 2.788914 2.676734 3.710521 7 C 2.486118 1.440986 2.475632 3.763600 1.090172 8 C 3.752895 2.467568 1.445042 2.479926 3.904040 9 H 2.695424 2.803578 2.174295 1.086852 4.937030 10 C 4.228700 2.825814 2.446782 3.722385 3.423997 11 C 3.728304 2.444203 2.842155 4.240628 2.141511 12 H 4.619324 3.444312 2.178717 2.691782 4.992681 13 H 5.317719 3.915743 3.444358 4.615693 4.304364 14 H 4.623674 3.441174 3.929118 5.326472 2.493899 15 O 1.863355 2.520888 2.913690 2.801729 3.864507 16 H 1.086941 2.174302 3.430912 3.898137 2.490734 17 H 3.910881 3.443853 2.161836 1.084028 5.572503 18 S 2.974455 3.194144 2.852912 2.223402 4.935518 19 O 4.035302 4.431243 3.926554 2.859782 6.281896 6 7 8 9 10 6 H 0.000000 7 C 3.446808 0.000000 8 C 4.214768 2.813959 0.000000 9 H 2.133743 4.223166 3.422705 0.000000 10 C 4.927400 2.424987 1.365783 4.597011 0.000000 11 C 4.619076 1.366638 2.433011 4.929870 1.433405 12 H 4.921082 3.902639 1.088718 3.677513 2.141408 13 H 6.009392 3.395129 2.142661 5.541361 1.090368 14 H 5.567097 2.145092 3.400090 6.009901 2.174253 15 O 2.181721 3.529430 4.092865 2.882497 4.738167 16 H 1.824081 2.720742 4.614040 3.737477 4.857134 17 H 3.710882 4.626617 2.702324 1.782816 4.058110 18 S 3.011442 4.324306 3.841016 2.532373 4.778129 19 O 3.722670 5.675761 4.906427 2.846470 6.002413 11 12 13 14 15 11 C 0.000000 12 H 3.429415 0.000000 13 H 2.173044 2.490297 0.000000 14 H 1.087457 4.306623 2.468962 0.000000 15 O 4.506588 4.753888 5.744742 5.409387 0.000000 16 H 4.069629 5.555022 5.922354 4.787828 2.293130 17 H 4.867869 2.458267 4.770780 5.930302 3.680370 18 S 4.988842 4.172505 5.669654 5.969415 1.506986 19 O 6.343129 5.008072 6.847481 7.352765 2.646929 16 17 18 19 16 H 0.000000 17 H 4.975967 0.000000 18 S 3.688291 2.726260 0.000000 19 O 4.748885 3.011446 1.435438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732232 0.7021064 0.5976451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7837494368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120241267309E-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 0.024048082 -0.006767540 -0.019454949 2 6 -0.001579839 -0.004978459 -0.004377576 3 6 -0.003210220 0.001655327 -0.004486055 4 6 0.014196441 0.005782000 -0.014612345 5 1 0.000196162 -0.000071570 0.000079131 6 1 -0.000991498 0.000325208 0.000980551 7 6 0.003293688 -0.000306120 0.002437765 8 6 0.001830474 0.001482368 0.002335105 9 1 -0.000867509 -0.000682442 0.000868272 10 6 -0.001482287 0.002271111 0.000005862 11 6 -0.000268637 -0.002360123 0.000735460 12 1 0.000051938 0.000097600 0.000047879 13 1 0.000094903 -0.000016750 -0.000003399 14 1 0.000068913 0.000119255 0.000061269 15 8 -0.022638525 0.012882757 0.020322693 16 1 0.001309272 -0.000513020 -0.001525369 17 1 0.000398821 0.000268851 -0.000759452 18 16 -0.014532601 -0.011170548 0.015405057 19 8 0.000082419 0.001982097 0.001940101 ------------------------------------------------------------------- Cartesian Forces: Max 0.024048082 RMS 0.007555454 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 = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005516688 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34596 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103266 1.734253 0.776144 2 6 0 -0.935034 0.793209 0.512031 3 6 0 -0.642685 -0.595896 0.644575 4 6 0 0.650180 -1.016490 1.047830 5 1 0 -2.362660 2.262250 -0.224441 6 1 0 0.787100 1.598553 1.612265 7 6 0 -2.162035 1.196280 -0.116484 8 6 0 -1.605861 -1.547425 0.152523 9 1 0 1.165301 -0.496668 1.852152 10 6 0 -2.771241 -1.128948 -0.431406 11 6 0 -3.058122 0.264597 -0.570447 12 1 0 -1.381934 -2.607382 0.259610 13 1 0 -3.501664 -1.848107 -0.803082 14 1 0 -3.991958 0.561143 -1.042331 15 8 0 1.333399 1.222334 -0.462279 16 1 0 -0.020701 2.770955 0.470450 17 1 0 0.871889 -2.077418 1.088210 18 16 0 1.906632 -0.183798 -0.554756 19 8 0 3.205546 -0.639847 -0.142816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425969 0.000000 3 C 2.450172 1.425709 0.000000 4 C 2.817714 2.464749 1.418102 0.000000 5 H 2.713069 2.176830 3.447100 4.630984 0.000000 6 H 1.088642 2.196552 2.792188 2.678765 3.706073 7 C 2.493549 1.436325 2.469722 3.763047 1.090045 8 C 3.752256 2.461264 1.440567 2.484590 3.902367 9 H 2.694943 2.805550 2.176442 1.087427 4.936636 10 C 4.233070 2.820712 2.443896 3.729196 3.421986 11 C 3.737322 2.441044 2.837440 4.243997 2.143363 12 H 4.617620 3.439106 2.177329 2.698465 4.990936 13 H 5.321915 3.910712 3.440568 4.621176 4.304322 14 H 4.631836 3.437250 3.924541 5.329835 2.493456 15 O 1.819060 2.505837 2.904478 2.785597 3.846927 16 H 1.087920 2.179269 3.428246 3.889497 2.495281 17 H 3.900897 3.440559 2.164637 1.084598 5.569387 18 S 2.949973 3.188673 2.847320 2.200075 4.931441 19 O 4.013100 4.430222 3.928205 2.844185 6.279629 6 7 8 9 10 6 H 0.000000 7 C 3.442063 0.000000 8 C 4.213584 2.812402 0.000000 9 H 2.142553 4.220517 3.416455 0.000000 10 C 4.927235 2.424250 1.369016 4.594646 0.000000 11 C 4.618377 1.370069 2.432112 4.928064 1.429545 12 H 4.921816 3.901005 1.088632 3.671472 2.143232 13 H 6.008899 3.396221 2.144215 5.536896 1.090345 14 H 5.564396 2.146908 3.401057 6.007855 2.172507 15 O 2.178008 3.512593 4.085193 2.887874 4.730491 16 H 1.825052 2.722022 4.611097 3.740731 4.856753 17 H 3.714106 4.623102 2.701046 1.780019 4.059708 18 S 3.020944 4.318650 3.833710 2.537847 4.773993 19 O 3.733581 5.673004 4.905156 2.857096 6.003705 11 12 13 14 15 11 C 0.000000 12 H 3.427370 0.000000 13 H 2.171260 2.489793 0.000000 14 H 1.087503 4.306603 2.470246 0.000000 15 O 4.496045 4.749830 5.737734 5.397506 0.000000 16 H 4.073233 5.551929 5.922392 4.789850 2.258716 17 H 4.866330 2.459097 4.770486 5.929437 3.674966 18 S 4.984986 4.165527 5.664032 5.965403 1.521300 19 O 6.343061 5.007804 6.847080 7.352249 2.659832 16 17 18 19 16 H 0.000000 17 H 4.968407 0.000000 18 S 3.673721 2.712163 0.000000 19 O 4.734801 3.004661 1.436960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835583 0.7039966 0.5984884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0214559475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165994668848E-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 0.030126446 -0.008640732 -0.024480327 2 6 -0.001885104 -0.005606991 -0.005634653 3 6 -0.003785571 0.001473060 -0.005700849 4 6 0.017420955 0.007164756 -0.017832805 5 1 0.000233763 -0.000083822 0.000091307 6 1 -0.001257020 0.000468587 0.001144207 7 6 0.003969324 -0.000282266 0.003186611 8 6 0.002266768 0.001761532 0.002964200 9 1 -0.001083648 -0.000852405 0.001050473 10 6 -0.001953310 0.002807421 -0.000001224 11 6 -0.000381347 -0.003021779 0.000946202 12 1 0.000054395 0.000109960 0.000045436 13 1 0.000124139 -0.000029121 -0.000015775 14 1 0.000095310 0.000151637 0.000055968 15 8 -0.028363555 0.017211272 0.025464863 16 1 0.001518809 -0.000601325 -0.001742145 17 1 0.000503789 0.000327952 -0.000948069 18 16 -0.017859106 -0.014734069 0.018925535 19 8 0.000254963 0.002376333 0.002481043 ------------------------------------------------------------------- Cartesian Forces: Max 0.030126446 RMS 0.009462289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004945 at pt 27 Maximum DWI gradient std dev = 0.004460218 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122235 1.728784 0.760581 2 6 0 -0.936187 0.789780 0.508407 3 6 0 -0.645017 -0.595082 0.640926 4 6 0 0.661072 -1.012035 1.036654 5 1 0 -2.360979 2.261677 -0.223782 6 1 0 0.778404 1.602104 1.621433 7 6 0 -2.159560 1.196135 -0.114436 8 6 0 -1.604438 -1.546350 0.154401 9 1 0 1.157509 -0.502774 1.860287 10 6 0 -2.772494 -1.127184 -0.431398 11 6 0 -3.058372 0.262676 -0.569833 12 1 0 -1.381592 -2.606623 0.259911 13 1 0 -3.500750 -1.848375 -0.803235 14 1 0 -3.991200 0.562286 -1.041950 15 8 0 1.319987 1.230685 -0.450209 16 1 0 -0.009660 2.766580 0.457820 17 1 0 0.875747 -2.074977 1.081030 18 16 0 1.902408 -0.187360 -0.550290 19 8 0 3.205684 -0.638721 -0.141628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437212 0.000000 3 C 2.450173 1.421331 0.000000 4 C 2.806894 2.465121 1.426996 0.000000 5 H 2.723839 2.175458 3.442865 4.630193 0.000000 6 H 1.089803 2.199664 2.795558 2.681316 3.700754 7 C 2.501191 1.431677 2.464320 3.762577 1.089911 8 C 3.751714 2.455480 1.436004 2.489257 3.900827 9 H 2.694624 2.807462 2.178178 1.088195 4.936122 10 C 4.237549 2.816026 2.441141 3.736015 3.420062 11 C 3.746430 2.438054 2.833015 4.247347 2.145254 12 H 4.616050 3.434485 2.175779 2.705276 4.989339 13 H 5.326126 3.906053 3.436796 4.626600 4.304344 14 H 4.640063 3.433433 3.920270 5.333171 2.492980 15 O 1.774464 2.490715 2.895728 2.770329 3.829324 16 H 1.089073 2.183747 3.426073 3.881090 2.499642 17 H 3.890895 3.437707 2.167141 1.085311 5.566462 18 S 2.925578 3.183278 2.841585 2.177014 4.927561 19 O 3.990829 4.429250 3.929655 2.828914 6.277483 6 7 8 9 10 6 H 0.000000 7 C 3.436522 0.000000 8 C 4.212229 2.810989 0.000000 9 H 2.152042 4.217674 3.409904 0.000000 10 C 4.926662 2.423626 1.372303 4.592018 0.000000 11 C 4.616986 1.373534 2.431259 4.925957 1.425693 12 H 4.922672 3.899531 1.088563 3.665299 2.145054 13 H 6.007993 3.397393 2.145761 5.532122 1.090293 14 H 5.560930 2.148709 3.402093 6.005542 2.170789 15 O 2.173238 3.495880 4.077958 2.893039 4.723166 16 H 1.825115 2.723205 4.608335 3.744045 4.856475 17 H 3.717853 4.619783 2.699889 1.777203 4.061454 18 S 3.030172 4.313190 3.826410 2.542684 4.769917 19 O 3.744511 5.670386 4.903947 2.867257 6.005095 11 12 13 14 15 11 C 0.000000 12 H 3.425339 0.000000 13 H 2.169496 2.489187 0.000000 14 H 1.087579 4.306609 2.471602 0.000000 15 O 4.485686 4.746339 5.731034 5.385686 0.000000 16 H 4.076795 5.549115 5.922482 4.791751 2.225185 17 H 4.864901 2.460175 4.770276 5.928690 3.670074 18 S 4.981190 4.158595 5.658363 5.961402 1.536256 19 O 6.343049 5.007691 6.846696 7.351743 2.673154 16 17 18 19 16 H 0.000000 17 H 4.961149 0.000000 18 S 3.660334 2.697839 0.000000 19 O 4.721636 2.997721 1.438492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935468 0.7058601 0.5992828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2572235267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220808127552E-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 0.034684028 -0.010300098 -0.028512141 2 6 -0.001769339 -0.005620539 -0.006751967 3 6 -0.003809618 0.000962325 -0.006719675 4 6 0.019690059 0.008216771 -0.020339028 5 1 0.000258965 -0.000087495 0.000102833 6 1 -0.001451579 0.000594056 0.001152546 7 6 0.004400818 -0.000210941 0.003781005 8 6 0.002540025 0.001881503 0.003435748 9 1 -0.001218618 -0.000973761 0.001101673 10 6 -0.002317007 0.003132578 0.000056986 11 6 -0.000459242 -0.003449501 0.001181117 12 1 0.000045267 0.000110005 0.000043596 13 1 0.000145734 -0.000041471 -0.000023516 14 1 0.000119569 0.000180136 0.000051905 15 8 -0.032674830 0.020840486 0.029567214 16 1 0.001646961 -0.000658776 -0.001859515 17 1 0.000621741 0.000377788 -0.001143350 18 16 -0.020780559 -0.017784874 0.021935977 19 8 0.000327621 0.002831808 0.002938594 ------------------------------------------------------------------- Cartesian Forces: Max 0.034684028 RMS 0.010965917 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 = 0.000006888 at pt 28 Maximum DWI gradient std dev = 0.003720592 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141108 1.723109 0.744885 2 6 0 -0.937041 0.786859 0.504630 3 6 0 -0.646963 -0.594690 0.637190 4 6 0 0.671729 -1.007595 1.025547 5 1 0 -2.359356 2.261167 -0.223114 6 1 0 0.769596 1.605988 1.629140 7 6 0 -2.157185 1.196053 -0.112345 8 6 0 -1.603066 -1.545369 0.156280 9 1 0 1.149965 -0.508840 1.867427 10 6 0 -2.773769 -1.125498 -0.431341 11 6 0 -3.058624 0.260806 -0.569155 12 1 0 -1.381376 -2.605984 0.260182 13 1 0 -3.499826 -1.848680 -0.803395 14 1 0 -3.990394 0.563471 -1.041623 15 8 0 1.306640 1.239381 -0.438059 16 1 0 0.000752 2.762385 0.446106 17 1 0 0.879962 -2.072525 1.073384 18 16 0 1.898099 -0.191075 -0.545758 19 8 0 3.205807 -0.637518 -0.140405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447995 0.000000 3 C 2.450478 1.417884 0.000000 4 C 2.795903 2.465676 1.435361 0.000000 5 H 2.734748 2.173977 3.439233 4.629409 0.000000 6 H 1.091156 2.201841 2.798854 2.684160 3.694651 7 C 2.508941 1.427182 2.459539 3.762129 1.089776 8 C 3.751206 2.450352 1.431502 2.493896 3.899439 9 H 2.694344 2.809207 2.179404 1.089142 4.935446 10 C 4.242001 2.811889 2.438610 3.742711 3.418273 11 C 3.755438 2.435336 2.829002 4.250582 2.147129 12 H 4.614536 3.430536 2.174121 2.712171 4.987903 13 H 5.330220 3.901906 3.433163 4.631882 4.304444 14 H 4.648191 3.429835 3.916412 5.336369 2.492471 15 O 1.729687 2.475388 2.887307 2.755749 3.811794 16 H 1.090441 2.187597 3.424324 3.872816 2.503834 17 H 3.880806 3.435267 2.169277 1.086152 5.563719 18 S 2.901186 3.177687 2.835421 2.153993 4.923771 19 O 3.968460 4.428105 3.930691 2.813886 6.275369 6 7 8 9 10 6 H 0.000000 7 C 3.430286 0.000000 8 C 4.210688 2.809733 0.000000 9 H 2.161933 4.214664 3.403175 0.000000 10 C 4.925651 2.423124 1.375549 4.589149 0.000000 11 C 4.614898 1.376936 2.430468 4.923567 1.421961 12 H 4.923559 3.898223 1.088507 3.659090 2.146813 13 H 6.006657 3.398622 2.147248 5.527117 1.090218 14 H 5.556737 2.150435 3.403162 6.002976 2.169156 15 O 2.167056 3.479375 4.071174 2.897601 4.716189 16 H 1.824265 2.724327 4.605754 3.747232 4.856286 17 H 3.721895 4.616689 2.698963 1.774407 4.063349 18 S 3.038608 4.307819 3.819048 2.546398 4.765773 19 O 3.754961 5.667844 4.902803 2.876532 6.006505 11 12 13 14 15 11 C 0.000000 12 H 3.423369 0.000000 13 H 2.167824 2.488482 0.000000 14 H 1.087671 4.306637 2.473031 0.000000 15 O 4.475525 4.743396 5.724658 5.373985 0.000000 16 H 4.080249 5.546551 5.922602 4.793517 2.192403 17 H 4.863623 2.461610 4.770215 5.928077 3.665410 18 S 4.977334 4.151660 5.652578 5.957313 1.551653 19 O 6.343021 5.007752 6.846312 7.351182 2.686667 16 17 18 19 16 H 0.000000 17 H 4.954073 0.000000 18 S 3.647827 2.682923 0.000000 19 O 4.709109 2.990332 1.440042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033429 0.7077311 0.6000483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4969156070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281989359417E-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 0.037213795 -0.011541782 -0.031120214 2 6 -0.001205369 -0.005127883 -0.007652693 3 6 -0.003272980 0.000273977 -0.007494061 4 6 0.020878331 0.008868282 -0.022044179 5 1 0.000270488 -0.000083081 0.000116467 6 1 -0.001545767 0.000680321 0.001015600 7 6 0.004566286 -0.000113564 0.004159817 8 6 0.002619580 0.001830152 0.003701449 9 1 -0.001255548 -0.001035525 0.001022790 10 6 -0.002526484 0.003214189 0.000194781 11 6 -0.000487626 -0.003583874 0.001436995 12 1 0.000025229 0.000098431 0.000046167 13 1 0.000156435 -0.000051626 -0.000023343 14 1 0.000138568 0.000202458 0.000053427 15 8 -0.035060240 0.023336789 0.032186373 16 1 0.001683467 -0.000680085 -0.001877872 17 1 0.000744652 0.000414687 -0.001331203 18 16 -0.023198803 -0.020062165 0.024325911 19 8 0.000255985 0.003360297 0.003283789 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213795 RMS 0.011932364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007635 at pt 19 Maximum DWI gradient std dev = 0.003119953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15370 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159756 1.717234 0.729082 2 6 0 -0.937473 0.784431 0.500657 3 6 0 -0.648421 -0.594682 0.633318 4 6 0 0.682183 -1.003152 1.014345 5 1 0 -2.357779 2.260723 -0.222385 6 1 0 0.760901 1.610073 1.635244 7 6 0 -2.154909 1.196024 -0.110227 8 6 0 -1.601768 -1.544499 0.158144 9 1 0 1.142841 -0.514814 1.873387 10 6 0 -2.775045 -1.123914 -0.431198 11 6 0 -3.058864 0.259036 -0.568379 12 1 0 -1.381311 -2.605476 0.260476 13 1 0 -3.498917 -1.849014 -0.803515 14 1 0 -3.989544 0.564709 -1.041285 15 8 0 1.293465 1.248329 -0.425854 16 1 0 0.010586 2.758361 0.435157 17 1 0 0.884681 -2.070028 1.065062 18 16 0 1.893607 -0.194952 -0.541069 19 8 0 3.205869 -0.636165 -0.139138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458153 0.000000 3 C 2.450974 1.415311 0.000000 4 C 2.784745 2.466296 1.443100 0.000000 5 H 2.745661 2.172441 3.436201 4.628581 0.000000 6 H 1.092699 2.203054 2.801962 2.687128 3.687859 7 C 2.516698 1.422933 2.455402 3.761666 1.089642 8 C 3.750711 2.445919 1.427170 2.498514 3.898214 9 H 2.694054 2.810717 2.180085 1.090244 4.934593 10 C 4.246342 2.808346 2.436352 3.749215 3.416648 11 C 3.764207 2.432936 2.825447 4.253654 2.148949 12 H 4.613057 3.427266 2.172425 2.719149 4.986636 13 H 5.334122 3.898319 3.429747 4.636992 4.304631 14 H 4.656092 3.426514 3.913002 5.339367 2.491930 15 O 1.684947 2.459819 2.879142 2.741716 3.794460 16 H 1.092057 2.190777 3.422931 3.864645 2.507820 17 H 3.870626 3.433181 2.171047 1.087107 5.561157 18 S 2.876799 3.171655 2.828582 2.130739 4.919978 19 O 3.946023 4.426592 3.931152 2.798963 6.273203 6 7 8 9 10 6 H 0.000000 7 C 3.423457 0.000000 8 C 4.208962 2.808640 0.000000 9 H 2.172035 4.211513 3.396350 0.000000 10 C 4.924204 2.422747 1.378693 4.586060 0.000000 11 C 4.612143 1.380212 2.429754 4.920913 1.418423 12 H 4.924421 3.897086 1.088460 3.652902 2.148472 13 H 6.004905 3.399891 2.148649 5.521939 1.090128 14 H 5.551875 2.152048 3.404242 6.000171 2.167639 15 O 2.159308 3.463184 4.064889 2.901357 4.709601 16 H 1.822566 2.725382 4.603371 3.750224 4.856168 17 H 3.726067 4.613838 2.698353 1.771645 4.065405 18 S 3.045895 4.302432 3.811538 2.548639 4.761445 19 O 3.764556 5.665306 4.901716 2.884626 6.007873 11 12 13 14 15 11 C 0.000000 12 H 3.421493 0.000000 13 H 2.166290 2.487683 0.000000 14 H 1.087769 4.306684 2.474532 0.000000 15 O 4.465622 4.741022 5.718661 5.362488 0.000000 16 H 4.083532 5.544244 5.922738 4.795105 2.160397 17 H 4.862531 2.463490 4.770362 5.927613 3.660796 18 S 4.973310 4.144658 5.646602 5.953046 1.567324 19 O 6.342910 5.008004 6.845915 7.350506 2.700150 16 17 18 19 16 H 0.000000 17 H 4.947136 0.000000 18 S 3.636047 2.667114 0.000000 19 O 4.697068 2.982277 1.441614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130716 0.7096377 0.6008012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7447330980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346393560236E-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=6.27D-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 0.037539088 -0.012162621 -0.032047466 2 6 -0.000301800 -0.004348114 -0.008316305 3 6 -0.002308468 -0.000422275 -0.008044974 4 6 0.021080796 0.009108854 -0.022979064 5 1 0.000269212 -0.000072657 0.000134385 6 1 -0.001535849 0.000718792 0.000779885 7 6 0.004504349 -0.000010723 0.004316098 8 6 0.002528217 0.001630569 0.003761895 9 1 -0.001200949 -0.001042050 0.000843989 10 6 -0.002576634 0.003079374 0.000408982 11 6 -0.000465516 -0.003442151 0.001707051 12 1 -0.000002861 0.000077943 0.000055681 13 1 0.000155102 -0.000057778 -0.000013490 14 1 0.000150375 0.000217327 0.000063220 15 8 -0.035287978 0.024513074 0.033061777 16 1 0.001625898 -0.000660914 -0.001805634 17 1 0.000860013 0.000435269 -0.001494950 18 16 -0.025065407 -0.021516107 0.026051452 19 8 0.000032410 0.003954186 0.003517469 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539088 RMS 0.012315224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42295 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178024 1.711229 0.713259 2 6 0 -0.937397 0.782435 0.496415 3 6 0 -0.649318 -0.595008 0.629222 4 6 0 0.692522 -0.998684 1.002858 5 1 0 -2.356240 2.260351 -0.221533 6 1 0 0.752475 1.614266 1.639727 7 6 0 -2.152712 1.196044 -0.108085 8 6 0 -1.600551 -1.543758 0.159990 9 1 0 1.136253 -0.520704 1.878059 10 6 0 -2.776309 -1.122443 -0.430932 11 6 0 -3.059080 0.257397 -0.567467 12 1 0 -1.381425 -2.605106 0.260850 13 1 0 -3.498048 -1.849365 -0.803544 14 1 0 -3.988652 0.566013 -1.040862 15 8 0 1.280612 1.257466 -0.413663 16 1 0 0.019815 2.754549 0.424887 17 1 0 0.890029 -2.067463 1.055872 18 16 0 1.888820 -0.199026 -0.536122 19 8 0 3.205821 -0.634581 -0.137801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467597 0.000000 3 C 2.451588 1.413498 0.000000 4 C 2.773482 2.466882 1.450204 0.000000 5 H 2.756422 2.170898 3.433721 4.627677 0.000000 6 H 1.094413 2.203355 2.804824 2.690112 3.680465 7 C 2.524351 1.418973 2.451874 3.761168 1.089515 8 C 3.750249 2.442156 1.423076 2.503140 3.897161 9 H 2.693786 2.811963 2.180225 1.091485 4.933564 10 C 4.250523 2.805375 2.434380 3.755510 3.415201 11 C 3.772628 2.430853 2.822342 4.256545 2.150692 12 H 4.611648 3.424630 2.170754 2.726247 4.985542 13 H 5.337792 3.895279 3.426586 4.641942 4.304908 14 H 4.663652 3.423480 3.910026 5.342140 2.491355 15 O 1.640596 2.444067 2.871219 2.728112 3.777484 16 H 1.093940 2.193309 3.421845 3.856598 2.511519 17 H 3.860420 3.431384 2.172497 1.088167 5.558777 18 S 2.852516 3.164949 2.820811 2.106904 4.916099 19 O 3.923606 4.424525 3.930902 2.783945 6.270898 6 7 8 9 10 6 H 0.000000 7 C 3.416119 0.000000 8 C 4.207073 2.807715 0.000000 9 H 2.182242 4.208240 3.389468 0.000000 10 C 4.922349 2.422496 1.381703 4.582758 0.000000 11 C 4.608769 1.383327 2.429128 4.918014 1.415119 12 H 4.925234 3.896119 1.088416 3.646752 2.150013 13 H 6.002771 3.401193 2.149952 5.516619 1.090029 14 H 5.546412 2.153529 3.405321 5.997142 2.166258 15 O 2.150034 3.447444 4.059191 2.904258 4.703496 16 H 1.820130 2.726329 4.601217 3.753055 4.856110 17 H 3.730273 4.611242 2.698121 1.768921 4.067639 18 S 3.051823 4.296908 3.803759 2.549138 4.756804 19 O 3.773039 5.662681 4.900663 2.891327 6.009145 11 12 13 14 15 11 C 0.000000 12 H 3.419731 0.000000 13 H 2.164919 2.486800 0.000000 14 H 1.087865 4.306749 2.476099 0.000000 15 O 4.456088 4.739290 5.713143 5.351321 0.000000 16 H 4.086579 5.542228 5.922874 4.796449 2.129327 17 H 4.861653 2.465892 4.770767 5.927312 3.656124 18 S 4.969006 4.137498 5.640344 5.948506 1.583124 19 O 6.342652 5.008465 6.845494 7.349653 2.713369 16 17 18 19 16 H 0.000000 17 H 4.940366 0.000000 18 S 3.624958 2.650110 0.000000 19 O 4.685452 2.973365 1.443212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228355 0.7116065 0.6015547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0035477480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410786139856E-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 0.035657015 -0.011981626 -0.031140614 2 6 0.000775781 -0.003492858 -0.008748029 3 6 -0.001089551 -0.001002167 -0.008420837 4 6 0.020467477 0.008954336 -0.023207438 5 1 0.000256860 -0.000058593 0.000158023 6 1 -0.001435477 0.000710465 0.000504100 7 6 0.004272876 0.000080771 0.004269489 8 6 0.002312827 0.001321807 0.003641182 9 1 -0.001073330 -0.001005441 0.000603872 10 6 -0.002484289 0.002780862 0.000688506 11 6 -0.000399077 -0.003079376 0.001982872 12 1 -0.000035204 0.000051849 0.000073449 13 1 0.000141791 -0.000058689 0.000007062 14 1 0.000153932 0.000224125 0.000082716 15 8 -0.033285054 0.024333907 0.032045063 16 1 0.001477659 -0.000598824 -0.001653780 17 1 0.000954363 0.000436279 -0.001619433 18 16 -0.026342460 -0.022212294 0.027075335 19 8 -0.000326138 0.004595464 0.003658464 ------------------------------------------------------------------- Cartesian Forces: Max 0.035657015 RMS 0.012115022 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= -0.0011036521 Current lowest Hessian eigenvalue = 0.0002121155 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569891 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 = 2.69219 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195697 1.705237 0.697585 2 6 0 -0.936737 0.780784 0.491791 3 6 0 -0.649584 -0.595617 0.624757 4 6 0 0.702887 -0.994164 0.990835 5 1 0 -2.354725 2.260050 -0.220469 6 1 0 0.744410 1.618508 1.642670 7 6 0 -2.150561 1.196107 -0.105908 8 6 0 -1.599407 -1.543159 0.161826 9 1 0 1.130282 -0.526578 1.881361 10 6 0 -2.777556 -1.121086 -0.430492 11 6 0 -3.059263 0.255910 -0.566364 12 1 0 -1.381747 -2.604889 0.261382 13 1 0 -3.497252 -1.849720 -0.803409 14 1 0 -3.987724 0.567402 -1.040265 15 8 0 1.268311 1.266745 -0.401617 16 1 0 0.028338 2.751036 0.415265 17 1 0 0.896140 -2.064824 1.045584 18 16 0 1.883597 -0.203379 -0.530794 19 8 0 3.205609 -0.632658 -0.136354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476270 0.000000 3 C 2.452292 1.412309 0.000000 4 C 2.762247 2.467358 1.456720 0.000000 5 H 2.766820 2.169385 3.431726 4.626679 0.000000 6 H 1.096263 2.202852 2.807439 2.693078 3.672533 7 C 2.531746 1.415311 2.448893 3.760625 1.089395 8 C 3.749868 2.438999 1.419261 2.507829 3.896287 9 H 2.693655 2.812946 2.179849 1.092859 4.932368 10 C 4.254514 2.802914 2.432680 3.761618 3.413938 11 C 3.780592 2.429053 2.819649 4.259264 2.152346 12 H 4.610400 3.422558 2.169165 2.733539 4.984626 13 H 5.341215 3.892728 3.423688 4.646768 4.305275 14 H 4.670739 3.420709 3.907440 5.344688 2.490745 15 O 1.597192 2.428286 2.863592 2.714836 3.761098 16 H 1.096088 2.195250 3.421046 3.848743 2.514799 17 H 3.850336 3.429812 2.173690 1.089338 5.556577 18 S 2.828558 3.157300 2.811789 2.082011 4.912042 19 O 3.901382 4.421699 3.929781 2.768548 6.268345 6 7 8 9 10 6 H 0.000000 7 C 3.408343 0.000000 8 C 4.205058 2.806961 0.000000 9 H 2.192548 4.204855 3.382519 0.000000 10 C 4.920124 2.422366 1.384566 4.579225 0.000000 11 C 4.604826 1.386264 2.428598 4.914868 1.412069 12 H 4.926010 3.895323 1.088374 3.640604 2.151429 13 H 6.000300 3.402521 2.151157 5.511149 1.089925 14 H 5.540402 2.154870 3.406398 5.993887 2.165022 15 O 2.139467 3.432363 4.054236 2.906381 4.698043 16 H 1.817114 2.727091 4.599336 3.755859 4.856097 17 H 3.734497 4.608903 2.698318 1.766224 4.070073 18 S 3.056299 4.291098 3.795530 2.547633 4.751694 19 O 3.780235 5.659847 4.899602 2.896448 6.010270 11 12 13 14 15 11 C 0.000000 12 H 3.418098 0.000000 13 H 2.163725 2.485844 0.000000 14 H 1.087957 4.306835 2.477729 0.000000 15 O 4.447114 4.738346 5.708273 5.340679 0.000000 16 H 4.089318 5.540573 5.922998 4.797456 2.099512 17 H 4.861008 2.468889 4.771472 5.927184 3.651336 18 S 4.964280 4.130044 5.633675 5.943574 1.598915 19 O 6.342167 5.009164 6.845038 7.348554 2.726027 16 17 18 19 16 H 0.000000 17 H 4.933852 0.000000 18 S 3.614635 2.631542 0.000000 19 O 4.674262 2.963397 1.444846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327213 0.7136672 0.6023208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2751408318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472022095452E-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 0.031653664 -0.010864809 -0.028324954 2 6 0.001859089 -0.002712219 -0.008952732 3 6 0.000227097 -0.001401147 -0.008668303 4 6 0.019189174 0.008421319 -0.022771008 5 1 0.000235080 -0.000042924 0.000188188 6 1 -0.001267022 0.000661890 0.000243685 7 6 0.003921794 0.000147649 0.004044155 8 6 0.002024165 0.000945108 0.003366918 9 1 -0.000894572 -0.000939834 0.000338477 10 6 -0.002272919 0.002373407 0.001020960 11 6 -0.000297607 -0.002559524 0.002254592 12 1 -0.000067826 0.000023322 0.000099814 13 1 0.000116970 -0.000053598 0.000039431 14 1 0.000148380 0.000222403 0.000112700 15 8 -0.029073030 0.022845607 0.029072489 16 1 0.001246847 -0.000493861 -0.001433775 17 1 0.001014407 0.000414487 -0.001691677 18 16 -0.026974767 -0.022249012 0.027327125 19 8 -0.000788922 0.005261737 0.003733916 ------------------------------------------------------------------- Cartesian Forces: Max 0.031653664 RMS 0.011359986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595259 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212426 1.699512 0.682361 2 6 0 -0.935404 0.779373 0.486613 3 6 0 -0.649112 -0.596473 0.619692 4 6 0 0.713477 -0.989565 0.977937 5 1 0 -2.353221 2.259823 -0.219056 6 1 0 0.736733 1.622782 1.644246 7 6 0 -2.148408 1.196204 -0.103672 8 6 0 -1.598317 -1.542724 0.163663 9 1 0 1.124999 -0.532586 1.883190 10 6 0 -2.778788 -1.119838 -0.429798 11 6 0 -3.059398 0.254595 -0.564987 12 1 0 -1.382317 -2.604844 0.262184 13 1 0 -3.496577 -1.850055 -0.802988 14 1 0 -3.986769 0.568900 -1.039358 15 8 0 1.256942 1.276131 -0.389950 16 1 0 0.035958 2.747975 0.406319 17 1 0 0.903178 -2.062125 1.033878 18 16 0 1.877741 -0.208154 -0.524921 19 8 0 3.205157 -0.630234 -0.134724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484077 0.000000 3 C 2.453105 1.411604 0.000000 4 C 2.751282 2.467660 1.462706 0.000000 5 H 2.776517 2.167927 3.430147 4.625575 0.000000 6 H 1.098185 2.201703 2.809871 2.696083 3.664087 7 C 2.538642 1.411936 2.446392 3.760033 1.089287 8 C 3.749657 2.436367 1.415748 2.512652 3.895602 9 H 2.693889 2.813703 2.178986 1.094378 4.931024 10 C 4.258285 2.800870 2.431225 3.767572 3.412862 11 C 3.787941 2.427469 2.817314 4.261823 2.153902 12 H 4.609472 3.420969 2.167707 2.741128 4.983897 13 H 5.344379 3.890575 3.421044 4.651526 4.305733 14 H 4.677162 3.418146 3.905188 5.347019 2.490099 15 O 1.555672 2.412781 2.856408 2.701822 3.745682 16 H 1.098460 2.196676 3.420553 3.841221 2.517452 17 H 3.840653 3.428410 2.174693 1.090643 5.554567 18 S 2.805350 3.148363 2.801056 2.055406 4.907698 19 O 3.879663 4.417839 3.927554 2.752381 6.265390 6 7 8 9 10 6 H 0.000000 7 C 3.400180 0.000000 8 C 4.202977 2.806385 0.000000 9 H 2.203056 4.201372 3.375441 0.000000 10 C 4.917572 2.422352 1.387278 4.575404 0.000000 11 C 4.600354 1.389008 2.428177 4.911456 1.409285 12 H 4.926794 3.894704 1.088330 3.634357 2.152722 13 H 5.997539 3.403866 2.152268 5.505474 1.089821 14 H 5.533885 2.156060 3.407480 5.990387 2.163936 15 O 2.128084 3.418297 4.050300 2.907925 4.693545 16 H 1.813728 2.727552 4.597807 3.758887 4.856116 17 H 3.738823 4.606833 2.698987 1.763526 4.072729 18 S 3.059332 4.284804 3.786582 2.543791 4.745890 19 O 3.786019 5.656634 4.898473 2.899753 6.011188 11 12 13 14 15 11 C 0.000000 12 H 3.416607 0.000000 13 H 2.162711 2.484833 0.000000 14 H 1.088041 4.306952 2.479416 0.000000 15 O 4.439028 4.738453 5.704348 5.330893 0.000000 16 H 4.091651 5.539400 5.923100 4.797988 2.071514 17 H 4.860614 2.472558 4.772515 5.927241 3.646421 18 S 4.958940 4.122091 5.626407 5.938092 1.614530 19 O 6.341349 5.010144 6.844544 7.347115 2.737683 16 17 18 19 16 H 0.000000 17 H 4.927774 0.000000 18 S 3.605283 2.610907 0.000000 19 O 4.663566 2.952126 1.446527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427967 0.7158577 0.6031113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5599301697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527208650821E-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 0.025740258 -0.008768316 -0.023665197 2 6 0.002799523 -0.002087394 -0.008919245 3 6 0.001511669 -0.001601091 -0.008817077 4 6 0.017337053 0.007509535 -0.021656296 5 1 0.000204904 -0.000027254 0.000224889 6 1 -0.001056010 0.000582640 0.000043259 7 6 0.003483039 0.000179917 0.003658007 8 6 0.001709035 0.000538658 0.002959461 9 1 -0.000686722 -0.000858913 0.000078704 10 6 -0.001965688 0.001905013 0.001394837 11 6 -0.000173527 -0.001945082 0.002509135 12 1 -0.000096721 -0.000004798 0.000134104 13 1 0.000080953 -0.000042273 0.000085459 14 1 0.000132475 0.000211428 0.000153738 15 8 -0.022811560 0.020168897 0.024225027 16 1 0.000947857 -0.000351344 -0.001158312 17 1 0.001026244 0.000365949 -0.001699056 18 16 -0.026866681 -0.021702344 0.026674295 19 8 -0.001316101 0.005926773 0.003774267 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866681 RMS 0.010118260 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002957068 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227589 1.694494 0.668134 2 6 0 -0.933266 0.778087 0.480625 3 6 0 -0.647716 -0.597559 0.613652 4 6 0 0.724509 -0.984900 0.963741 5 1 0 -2.351726 2.259676 -0.217068 6 1 0 0.729430 1.627106 1.644730 7 6 0 -2.146200 1.196328 -0.101355 8 6 0 -1.597246 -1.542489 0.165506 9 1 0 1.120506 -0.538984 1.883366 10 6 0 -2.780002 -1.118698 -0.428712 11 6 0 -3.059470 0.253480 -0.563199 12 1 0 -1.383193 -2.605010 0.263434 13 1 0 -3.496120 -1.850332 -0.802047 14 1 0 -3.985824 0.570535 -1.037907 15 8 0 1.247183 1.285567 -0.379082 16 1 0 0.042314 2.745621 0.398194 17 1 0 0.911318 -2.059443 1.020323 18 16 0 1.870973 -0.213570 -0.518301 19 8 0 3.204350 -0.627043 -0.132782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490819 0.000000 3 C 2.454105 1.411254 0.000000 4 C 2.741070 2.467740 1.468195 0.000000 5 H 2.784938 2.166544 3.428927 4.624371 0.000000 6 H 1.100057 2.200120 2.812257 2.699323 3.655128 7 C 2.544633 1.408842 2.444324 3.759408 1.089193 8 C 3.749762 2.434183 1.412563 2.517663 3.895134 9 H 2.694905 2.814309 2.177662 1.096068 4.929576 10 C 4.261774 2.799129 2.429970 3.773384 3.411982 11 C 3.794399 2.426011 2.815281 4.264227 2.155350 12 H 4.609135 3.419788 2.166434 2.749107 4.983383 13 H 5.347264 3.888709 3.418633 4.656253 4.306275 14 H 4.682596 3.415719 3.903211 5.349132 2.489428 15 O 1.517714 2.398122 2.849970 2.689124 3.731928 16 H 1.100937 2.197667 3.420441 3.834321 2.519150 17 H 3.831914 3.427148 2.175563 1.092127 5.552782 18 S 2.783711 3.137673 2.787931 2.026272 4.902946 19 O 3.859029 4.412541 3.923830 2.734966 6.261807 6 7 8 9 10 6 H 0.000000 7 C 3.391700 0.000000 8 C 4.200935 2.806009 0.000000 9 H 2.214009 4.197832 3.368121 0.000000 10 C 4.914744 2.422439 1.389823 4.571185 0.000000 11 C 4.595385 1.391519 2.427883 4.907737 1.406791 12 H 4.927672 3.894280 1.088282 3.627829 2.153896 13 H 5.994545 3.405201 2.153288 5.499483 1.089722 14 H 5.526889 2.157073 3.408575 5.986608 2.163015 15 O 2.116727 3.405898 4.047871 2.909246 4.690541 16 H 1.810264 2.727536 4.596759 3.762561 4.856151 17 H 3.743476 4.605065 2.700157 1.760794 4.075604 18 S 3.061031 4.277772 3.776528 2.537144 4.739077 19 O 3.790246 5.652791 4.897176 2.900865 6.011803 11 12 13 14 15 11 C 0.000000 12 H 3.415288 0.000000 13 H 2.161882 2.483798 0.000000 14 H 1.088119 4.307118 2.481136 0.000000 15 O 4.432422 4.740073 5.701902 5.322564 0.000000 16 H 4.093423 5.538906 5.923165 4.797842 2.046368 17 H 4.860485 2.476954 4.773916 5.927487 3.641461 18 S 4.952719 4.113355 5.618291 5.931854 1.629696 19 O 6.340033 5.011475 6.844023 7.345206 2.747589 16 17 18 19 16 H 0.000000 17 H 4.922484 0.000000 18 S 3.597328 2.587576 0.000000 19 O 4.653522 2.939289 1.448267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530670 0.7182247 0.6039361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8553979142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574048543775E-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 0.018448135 -0.005839485 -0.017561128 2 6 0.003472845 -0.001637036 -0.008615301 3 6 0.002639920 -0.001613147 -0.008867987 4 6 0.014936836 0.006192206 -0.019775287 5 1 0.000166727 -0.000012939 0.000266303 6 1 -0.000829050 0.000484897 -0.000069013 7 6 0.002974001 0.000172013 0.003123413 8 6 0.001411907 0.000139379 0.002429555 9 1 -0.000473117 -0.000775330 -0.000145719 10 6 -0.001588415 0.001418627 0.001795960 11 6 -0.000046345 -0.001302059 0.002726420 12 1 -0.000117455 -0.000029736 0.000173681 13 1 0.000033899 -0.000025307 0.000147850 14 1 0.000104177 0.000189860 0.000206057 15 8 -0.014999434 0.016571353 0.017928865 16 1 0.000607880 -0.000186243 -0.000847283 17 1 0.000973737 0.000285341 -0.001626736 18 16 -0.025861776 -0.020586964 0.024898742 19 8 -0.001854474 0.006554569 0.003811607 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861776 RMS 0.008540257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003684747 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49944 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240125 1.690909 0.655841 2 6 0 -0.930154 0.776810 0.473522 3 6 0 -0.645117 -0.598863 0.606106 4 6 0 0.736039 -0.980372 0.947940 5 1 0 -2.350282 2.259625 -0.214157 6 1 0 0.722478 1.631514 1.644526 7 6 0 -2.143900 1.196459 -0.098973 8 6 0 -1.596138 -1.542521 0.167306 9 1 0 1.116963 -0.546171 1.881660 10 6 0 -2.781185 -1.117679 -0.427005 11 6 0 -3.059463 0.252618 -0.560802 12 1 0 -1.384434 -2.605444 0.265402 13 1 0 -3.496081 -1.850484 -0.800134 14 1 0 -3.985005 0.572301 -1.035500 15 8 0 1.240195 1.294909 -0.369720 16 1 0 0.046798 2.744373 0.391228 17 1 0 0.920561 -2.057048 1.004554 18 16 0 1.862988 -0.219897 -0.510799 19 8 0 3.203013 -0.622669 -0.130317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496119 0.000000 3 C 2.455440 1.411134 0.000000 4 C 2.732581 2.467581 1.473089 0.000000 5 H 2.791155 2.165273 3.428027 4.623141 0.000000 6 H 1.101676 2.198400 2.814820 2.703214 3.645694 7 C 2.549078 1.406071 2.442676 3.758812 1.089120 8 C 3.750413 2.432406 1.409779 2.522785 3.894941 9 H 2.697407 2.814928 2.175946 1.097938 4.928157 10 C 4.264861 2.797562 2.428842 3.778914 3.411329 11 C 3.799498 2.424574 2.813496 4.266427 2.156659 12 H 4.609804 3.418966 2.165419 2.757376 4.983145 13 H 5.349819 3.887011 3.416440 4.660868 4.306880 14 H 4.686538 3.413368 3.901454 5.350988 2.488771 15 O 1.486180 2.385351 2.844822 2.677182 3.721076 16 H 1.103259 2.198298 3.420840 3.828669 2.519418 17 H 3.825151 3.426061 2.176330 1.093840 5.551337 18 S 2.765125 3.124733 2.771585 1.994055 4.897721 19 O 3.840494 4.405250 3.918034 2.715981 6.257295 6 7 8 9 10 6 H 0.000000 7 C 3.383073 0.000000 8 C 4.199126 2.805880 0.000000 9 H 2.225795 4.194388 3.360452 0.000000 10 C 4.911717 2.422597 1.392133 4.566412 0.000000 11 C 4.589978 1.393692 2.427753 4.903694 1.404654 12 H 4.928781 3.894101 1.088231 3.620757 2.154944 13 H 5.991403 3.406448 2.154197 5.493034 1.089635 14 H 5.519498 2.157852 3.409678 5.982548 2.162286 15 O 2.106779 3.396335 4.047739 2.910923 4.689921 16 H 1.807139 2.726810 4.596394 3.767535 4.856176 17 H 3.748906 4.603694 2.701757 1.758021 4.078566 18 S 3.061685 4.269756 3.764932 2.527226 4.730896 19 O 3.792685 5.647980 4.895565 2.899225 6.011962 11 12 13 14 15 11 C 0.000000 12 H 3.414213 0.000000 13 H 2.161239 2.482818 0.000000 14 H 1.088193 4.307363 2.482807 0.000000 15 O 4.428311 4.743924 5.701848 5.316779 0.000000 16 H 4.094394 5.539387 5.923179 4.796758 2.025878 17 H 4.860605 2.481952 4.775593 5.927889 3.636814 18 S 4.945330 4.103544 5.609113 5.924686 1.643902 19 O 6.337984 5.013249 6.843540 7.342677 2.754464 16 17 18 19 16 H 0.000000 17 H 4.918666 0.000000 18 S 3.591531 2.561170 0.000000 19 O 4.644424 2.924887 1.450054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633256 0.7208044 0.6047935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1516080222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611507387287E-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 0.010985285 -0.002601914 -0.011091964 2 6 0.003788329 -0.001321351 -0.008006438 3 6 0.003450997 -0.001468536 -0.008772673 4 6 0.011995543 0.004437369 -0.016993802 5 1 0.000121477 -0.000001630 0.000305816 6 1 -0.000614882 0.000385277 -0.000092111 7 6 0.002417502 0.000127492 0.002465663 8 6 0.001178242 -0.000209249 0.001787682 9 1 -0.000283855 -0.000700822 -0.000299576 10 6 -0.001184911 0.000960158 0.002194768 11 6 0.000050114 -0.000716324 0.002875778 12 1 -0.000124664 -0.000048275 0.000211005 13 1 -0.000023024 -0.000005253 0.000228374 14 1 0.000061352 0.000156343 0.000268036 15 8 -0.006852187 0.012618337 0.011311490 16 1 0.000279896 -0.000029622 -0.000540658 17 1 0.000840272 0.000167951 -0.001459128 18 16 -0.023761955 -0.018837234 0.021732196 19 8 -0.002323532 0.007087285 0.003875544 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761955 RMS 0.006892484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004934 at pt 33 Maximum DWI gradient std dev = 0.004421304 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76791 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248846 1.689602 0.646533 2 6 0 -0.925974 0.775475 0.465148 3 6 0 -0.641109 -0.600334 0.596564 4 6 0 0.747501 -0.976659 0.931019 5 1 0 -2.349033 2.259677 -0.209957 6 1 0 0.715906 1.636035 1.644122 7 6 0 -2.141538 1.196570 -0.096652 8 6 0 -1.594914 -1.542901 0.168879 9 1 0 1.114471 -0.554621 1.878116 10 6 0 -2.782297 -1.116828 -0.424380 11 6 0 -3.059388 0.252066 -0.557581 12 1 0 -1.386022 -2.606200 0.268346 13 1 0 -3.496820 -1.850425 -0.796487 14 1 0 -3.984595 0.574075 -1.031523 15 8 0 1.237407 1.303872 -0.362618 16 1 0 0.048776 2.744638 0.385840 17 1 0 0.930198 -2.055632 0.986957 18 16 0 1.853744 -0.227232 -0.502692 19 8 0 3.200964 -0.616621 -0.127047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499577 0.000000 3 C 2.457300 1.411123 0.000000 4 C 2.727368 2.467291 1.477064 0.000000 5 H 2.794197 2.164191 3.427411 4.622145 0.000000 6 H 1.102814 2.196887 2.817839 2.708447 3.635985 7 C 2.551341 1.403758 2.441454 3.758401 1.089077 8 C 3.751890 2.431075 1.407512 2.527528 3.895101 9 H 2.702339 2.815856 2.174058 1.099898 4.927087 10 C 4.267404 2.796070 2.427711 3.783679 3.410936 11 C 3.802738 2.423095 2.811887 4.268267 2.157765 12 H 4.611911 3.418493 2.164744 2.765223 4.983264 13 H 5.352019 3.885399 3.414440 4.664976 4.307479 14 H 4.688529 3.411122 3.899846 5.352484 2.488231 15 O 1.464386 2.375841 2.841629 2.667270 3.714757 16 H 1.105030 2.198644 3.421869 3.825375 2.517866 17 H 3.821898 3.425321 2.176995 1.095760 5.550482 18 S 2.751484 3.109496 2.751701 1.959832 4.892213 19 O 3.825191 4.395480 3.909655 2.696036 6.251594 6 7 8 9 10 6 H 0.000000 7 C 3.374672 0.000000 8 C 4.197841 2.806066 0.000000 9 H 2.238880 4.191416 3.352455 0.000000 10 C 4.908603 2.422765 1.394049 4.560961 0.000000 11 C 4.584290 1.395347 2.427825 4.899435 1.402994 12 H 4.930255 3.894237 1.088179 3.612866 2.155848 13 H 5.988242 3.407453 2.154936 5.486038 1.089573 14 H 5.511946 2.158320 3.410737 5.978330 2.161781 15 O 2.099834 3.391094 4.050759 2.913760 4.692721 16 H 1.804809 2.725214 4.596932 3.774613 4.856167 17 H 3.755821 4.602889 2.703393 1.755322 4.081158 18 S 3.061903 4.260793 3.751697 2.514349 4.721270 19 O 3.793022 5.641889 4.893466 2.894473 6.011491 11 12 13 14 15 11 C 0.000000 12 H 3.413501 0.000000 13 H 2.160761 2.482042 0.000000 14 H 1.088264 4.307713 2.484223 0.000000 15 O 4.427952 4.750701 5.705326 5.315012 0.000000 16 H 4.094344 5.541112 5.923155 4.794617 2.012173 17 H 4.860850 2.486846 4.777162 5.928306 3.633456 18 S 4.936760 4.092684 5.599071 5.916752 1.656434 19 O 6.334981 5.015495 6.843298 7.339488 2.756691 16 17 18 19 16 H 0.000000 17 H 4.917402 0.000000 18 S 3.588790 2.532792 0.000000 19 O 4.636529 2.910006 1.451804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729201 0.7235588 0.6056488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4264141682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640400861743E-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 0.005222189 0.000003197 -0.006003063 2 6 0.003731721 -0.001056255 -0.007131122 3 6 0.003740867 -0.001224233 -0.008413193 4 6 0.008662011 0.002322682 -0.013335931 5 1 0.000074248 0.000004277 0.000328203 6 1 -0.000443007 0.000304109 -0.000064006 7 6 0.001878424 0.000066579 0.001761509 8 6 0.001037271 -0.000456327 0.001072631 9 1 -0.000156700 -0.000642962 -0.000345774 10 6 -0.000841250 0.000580092 0.002526686 11 6 0.000068702 -0.000295375 0.002926575 12 1 -0.000113587 -0.000056957 0.000229778 13 1 -0.000084432 0.000012096 0.000321020 14 1 0.000005817 0.000112877 0.000332936 15 8 -0.000326549 0.009167539 0.006186829 16 1 0.000042382 0.000077154 -0.000305621 17 1 0.000625279 0.000021259 -0.001197731 18 16 -0.020510629 -0.016384674 0.017139345 19 8 -0.002612756 0.007444920 0.003970929 ------------------------------------------------------------------- Cartesian Forces: Max 0.020510629 RMS 0.005437763 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 = 0.000003005 at pt 33 Maximum DWI gradient std dev = 0.004160592 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03597 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253831 1.690725 0.640133 2 6 0 -0.920842 0.774135 0.455648 3 6 0 -0.635930 -0.601870 0.585010 4 6 0 0.757546 -0.974945 0.914704 5 1 0 -2.348164 2.259805 -0.204428 6 1 0 0.709668 1.640764 1.643794 7 6 0 -2.139181 1.196637 -0.094617 8 6 0 -1.593492 -1.543666 0.169881 9 1 0 1.112619 -0.564775 1.873598 10 6 0 -2.783363 -1.116197 -0.420605 11 6 0 -3.059346 0.251792 -0.553405 12 1 0 -1.387739 -2.607258 0.272166 13 1 0 -3.498796 -1.850127 -0.790216 14 1 0 -3.985046 0.575608 -1.025313 15 8 0 1.239342 1.312304 -0.357602 16 1 0 0.048437 2.746386 0.381797 17 1 0 0.938531 -2.056269 0.969158 18 16 0 1.843746 -0.235252 -0.494915 19 8 0 3.198147 -0.608523 -0.122709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501342 0.000000 3 C 2.459818 1.411134 0.000000 4 C 2.726704 2.467184 1.479750 0.000000 5 H 2.794193 2.163369 3.426973 4.621850 0.000000 6 H 1.103457 2.195745 2.821535 2.715841 3.626220 7 C 2.551566 1.402016 2.440550 3.758394 1.089064 8 C 3.754334 2.430293 1.405787 2.530926 3.895642 9 H 2.710393 2.817486 2.172385 1.101723 4.926811 10 C 4.269487 2.794666 2.426368 3.786957 3.410794 11 C 3.804235 2.421617 2.810280 4.269531 2.158629 12 H 4.615497 3.418403 2.164410 2.771200 4.983760 13 H 5.354040 3.883913 3.412535 4.667885 4.307975 14 H 4.688846 3.409106 3.898227 5.353509 2.487922 15 O 1.452553 2.370104 2.840638 2.661277 3.713680 16 H 1.106049 2.198801 3.423517 3.825588 2.514780 17 H 3.823223 3.425222 2.177562 1.097717 5.550511 18 S 2.743274 3.092794 2.729367 1.927174 4.886902 19 O 3.812802 4.383184 3.898854 2.677130 6.244642 6 7 8 9 10 6 H 0.000000 7 C 3.366788 0.000000 8 C 4.197327 2.806598 0.000000 9 H 2.253792 4.189349 3.344236 0.000000 10 C 4.905490 2.422898 1.395420 4.554790 0.000000 11 C 4.578470 1.396395 2.428073 4.895142 1.401855 12 H 4.932156 3.894716 1.088129 3.603902 2.156609 13 H 5.985139 3.408105 2.155432 5.478429 1.089546 14 H 5.504455 2.158492 3.411647 5.974140 2.161461 15 O 2.096193 3.390716 4.057062 2.918517 4.699334 16 H 1.803403 2.722933 4.598411 3.784407 4.856180 17 H 3.765045 4.602752 2.704209 1.752962 4.082606 18 S 3.062620 4.251383 3.737447 2.500597 4.710809 19 O 3.791088 5.634400 4.890798 2.887314 6.010403 11 12 13 14 15 11 C 0.000000 12 H 3.413211 0.000000 13 H 2.160385 2.481625 0.000000 14 H 1.088336 4.308142 2.485136 0.000000 15 O 4.431900 4.760371 5.712975 5.318156 0.000000 16 H 4.093399 5.544017 5.923210 4.791787 2.005381 17 H 4.860902 2.490165 4.777841 5.928432 3.632914 18 S 4.927570 4.081338 5.589077 5.908776 1.667060 19 O 6.331024 5.018090 6.843698 7.335879 2.753483 16 17 18 19 16 H 0.000000 17 H 4.919630 0.000000 18 S 3.589139 2.505798 0.000000 19 O 4.629320 2.897241 1.453365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809941 0.7263516 0.6064358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6564734070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662658524890E-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=5.36D-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 0.002208908 0.001304407 -0.003293049 2 6 0.003406375 -0.000782961 -0.006155443 3 6 0.003415492 -0.000962980 -0.007649159 4 6 0.005370008 0.000184351 -0.009292926 5 1 0.000036291 0.000003227 0.000314991 6 1 -0.000328274 0.000251092 -0.000039913 7 6 0.001449418 0.000017134 0.001124170 8 6 0.000946343 -0.000577197 0.000366192 9 1 -0.000112016 -0.000597700 -0.000285775 10 6 -0.000664588 0.000302420 0.002707456 11 6 -0.000017917 -0.000093458 0.002885826 12 1 -0.000085720 -0.000055187 0.000210450 13 1 -0.000140038 0.000021084 0.000405135 14 1 -0.000051967 0.000068906 0.000389584 15 8 0.003380506 0.006716543 0.003577060 16 1 -0.000059185 0.000117646 -0.000192360 17 1 0.000369101 -0.000121467 -0.000887166 18 16 -0.016478793 -0.013368290 0.011773774 19 8 -0.002643944 0.007572429 0.004041154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478793 RMS 0.004221473 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003464218 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30414 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256745 1.693448 0.635150 2 6 0 -0.914963 0.772905 0.445176 3 6 0 -0.630300 -0.603414 0.571980 4 6 0 0.764842 -0.976306 0.900914 5 1 0 -2.347686 2.259932 -0.198094 6 1 0 0.703501 1.645902 1.643408 7 6 0 -2.136807 1.196652 -0.093063 8 6 0 -1.591879 -1.544784 0.169947 9 1 0 1.110383 -0.576982 1.869500 10 6 0 -2.784620 -1.115811 -0.415597 11 6 0 -3.059545 0.251650 -0.548152 12 1 0 -1.389251 -2.608547 0.276150 13 1 0 -3.502452 -1.849673 -0.780676 14 1 0 -3.986813 0.576735 -1.016261 15 8 0 1.245303 1.320331 -0.353382 16 1 0 0.047037 2.749022 0.377812 17 1 0 0.943773 -2.059843 0.952999 18 16 0 1.833744 -0.243397 -0.488559 19 8 0 3.194678 -0.598088 -0.117099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502128 0.000000 3 C 2.463009 1.411158 0.000000 4 C 2.730638 2.467627 1.481103 0.000000 5 H 2.792536 2.162808 3.426540 4.622649 0.000000 6 H 1.103828 2.194837 2.826022 2.725992 3.616338 7 C 2.550723 1.400772 2.439689 3.758896 1.089066 8 C 3.757655 2.430155 1.404437 2.532116 3.896481 9 H 2.721612 2.820092 2.171228 1.103184 4.927602 10 C 4.271523 2.793527 2.424655 3.788316 3.410845 11 C 3.804834 2.420256 2.808391 4.270082 2.159278 12 H 4.620102 3.418734 2.164274 2.773924 4.984536 13 H 5.356289 3.882748 3.410587 4.669080 4.308334 14 H 4.688496 3.407425 3.896337 5.354038 2.487829 15 O 1.446949 2.367303 2.841650 2.660572 3.717060 16 H 1.106542 2.198868 3.425684 3.829745 2.511090 17 H 3.828868 3.425967 2.178088 1.099446 5.551502 18 S 2.738799 3.075731 2.706634 1.900090 4.882149 19 O 3.801114 4.368630 3.886555 2.661485 6.236396 6 7 8 9 10 6 H 0.000000 7 C 3.359241 0.000000 8 C 4.197658 2.807418 0.000000 9 H 2.271097 4.188277 3.335766 0.000000 10 C 4.902402 2.423051 1.396248 4.547862 0.000000 11 C 4.572460 1.396990 2.428350 4.890804 1.401108 12 H 4.934505 3.895472 1.088085 3.593631 2.157273 13 H 5.982079 3.408504 2.155674 5.470047 1.089550 14 H 5.496909 2.158499 3.412278 5.969932 2.161198 15 O 2.094449 3.394367 4.066000 2.925612 4.709452 16 H 1.802651 2.720432 4.600655 3.797123 4.856410 17 H 3.777160 4.603148 2.703328 1.751174 4.082298 18 S 3.064667 4.242102 3.723188 2.488970 4.700608 19 O 3.786929 5.625513 4.887715 2.879463 6.009088 11 12 13 14 15 11 C 0.000000 12 H 3.413222 0.000000 13 H 2.160045 2.481610 0.000000 14 H 1.088408 4.308559 2.485470 0.000000 15 O 4.439789 4.772134 5.724743 5.326104 0.000000 16 H 4.092081 5.547685 5.923594 4.788969 2.002910 17 H 4.860350 2.490421 4.776894 5.927917 3.636362 18 S 4.918627 4.070185 5.580362 5.901692 1.676240 19 O 6.326386 5.020856 6.845316 7.332292 2.745218 16 17 18 19 16 H 0.000000 17 H 4.925460 0.000000 18 S 3.591309 2.483870 0.000000 19 O 4.621225 2.889362 1.454623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871942 0.7290228 0.6070892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8337498742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679952348338E-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 0.001186821 0.001512436 -0.002295764 2 6 0.002951568 -0.000534156 -0.005235877 3 6 0.002643798 -0.000759754 -0.006458938 4 6 0.002656374 -0.001481264 -0.005701241 5 1 0.000018154 -0.000002534 0.000259735 6 1 -0.000258204 0.000214267 -0.000038479 7 6 0.001158944 -0.000015918 0.000603721 8 6 0.000794120 -0.000597641 -0.000240171 9 1 -0.000123302 -0.000548832 -0.000181355 10 6 -0.000700670 0.000108646 0.002694477 11 6 -0.000192513 -0.000045229 0.002800145 12 1 -0.000051731 -0.000047864 0.000147631 13 1 -0.000181067 0.000023254 0.000454197 14 1 -0.000099046 0.000036868 0.000429455 15 8 0.004897966 0.004985300 0.002729547 16 1 -0.000058077 0.000108809 -0.000178007 17 1 0.000138967 -0.000218341 -0.000598942 18 16 -0.012351449 -0.010204188 0.006820357 19 8 -0.002430654 0.007466142 0.003989508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351449 RMS 0.003226376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003490328 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57236 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259188 1.696639 0.630208 2 6 0 -0.908627 0.771825 0.433943 3 6 0 -0.625151 -0.605007 0.558581 4 6 0 0.768769 -0.980956 0.890631 5 1 0 -2.347281 2.259973 -0.192094 6 1 0 0.697218 1.651409 1.642709 7 6 0 -2.134352 1.196603 -0.092180 8 6 0 -1.590334 -1.546182 0.168828 9 1 0 1.106953 -0.591003 1.866705 10 6 0 -2.786511 -1.115684 -0.409495 11 6 0 -3.060274 0.251513 -0.541719 12 1 0 -1.390320 -2.609997 0.279024 13 1 0 -3.508082 -1.849154 -0.767992 14 1 0 -3.990207 0.577547 -1.004024 15 8 0 1.254392 1.327808 -0.348846 16 1 0 0.045993 2.751725 0.372479 17 1 0 0.945094 -2.066362 0.939541 18 16 0 1.824491 -0.251065 -0.484283 19 8 0 3.190859 -0.585263 -0.110234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502529 0.000000 3 C 2.466731 1.411227 0.000000 4 C 2.738066 2.468697 1.481421 0.000000 5 H 2.790557 2.162460 3.425983 4.624466 0.000000 6 H 1.104117 2.193975 2.831150 2.738629 3.606359 7 C 2.549688 1.399872 2.438643 3.759760 1.089072 8 C 3.761580 2.430671 1.403316 2.530978 3.897441 9 H 2.735130 2.823592 2.170615 1.104152 4.929346 10 C 4.273924 2.792942 2.422693 3.787941 3.411048 11 C 3.805342 2.419136 2.806084 4.269915 2.159747 12 H 4.625075 3.419466 2.164167 2.772996 4.985412 13 H 5.359097 3.882182 3.408663 4.668645 4.308600 14 H 4.688331 3.406116 3.894069 5.354111 2.487770 15 O 1.443957 2.366543 2.844623 2.665056 3.723648 16 H 1.106835 2.198882 3.428224 3.837159 2.507653 17 H 3.837489 3.427421 2.178613 1.100722 5.553153 18 S 2.736021 3.059310 2.685812 1.880872 4.877948 19 O 3.788143 4.352425 3.874227 2.650439 6.226802 6 7 8 9 10 6 H 0.000000 7 C 3.351787 0.000000 8 C 4.198787 2.808371 0.000000 9 H 2.290518 4.187938 3.327238 0.000000 10 C 4.899461 2.423361 1.396648 4.540423 0.000000 11 C 4.566200 1.397359 2.428437 4.886319 1.400592 12 H 4.937311 3.896355 1.088049 3.582379 2.157864 13 H 5.979127 3.408884 2.155732 5.461054 1.089569 14 H 5.489111 2.158447 3.412506 5.965538 2.160875 15 O 2.093191 3.400982 4.076796 2.934662 4.722630 16 H 1.802296 2.718127 4.603373 3.812109 4.857100 17 H 3.791795 4.603735 2.700552 1.750004 4.080265 18 S 3.068264 4.233430 3.710110 2.481444 4.691962 19 O 3.780709 5.615447 4.884777 2.872453 6.008316 11 12 13 14 15 11 C 0.000000 12 H 3.413298 0.000000 13 H 2.159752 2.481942 0.000000 14 H 1.088486 4.308835 2.485363 0.000000 15 O 4.451062 4.784875 5.740202 5.338349 0.000000 16 H 4.090930 5.551557 5.924542 4.786724 2.002018 17 H 4.858975 2.487163 4.774266 5.926626 3.643623 18 S 4.910887 4.059829 5.574111 5.896393 1.684101 19 O 6.321632 5.023771 6.848786 7.329305 2.732523 16 17 18 19 16 H 0.000000 17 H 4.933954 0.000000 18 S 3.593584 2.468991 0.000000 19 O 4.610714 2.887757 1.455528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918436 0.7313713 0.6075381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9592763274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693609325660E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 0.000968626 0.001191705 -0.001982702 2 6 0.002456082 -0.000382380 -0.004414165 3 6 0.001756004 -0.000648786 -0.005057455 4 6 0.000876351 -0.002326227 -0.003247065 5 1 0.000021561 -0.000007939 0.000174672 6 1 -0.000212097 0.000177569 -0.000048284 7 6 0.000964394 -0.000049719 0.000187567 8 6 0.000516061 -0.000561607 -0.000663819 9 1 -0.000140059 -0.000481534 -0.000098661 10 6 -0.000895310 -0.000013436 0.002518498 11 6 -0.000416884 -0.000039301 0.002699561 12 1 -0.000026779 -0.000042119 0.000060401 13 1 -0.000203845 0.000025141 0.000454742 14 1 -0.000128853 0.000022881 0.000449038 15 8 0.005300027 0.003592385 0.002499306 16 1 -0.000017860 0.000075043 -0.000199309 17 1 -0.000013019 -0.000250137 -0.000389826 18 16 -0.008762808 -0.007418861 0.003291880 19 8 -0.002041593 0.007137323 0.003765622 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762808 RMS 0.002494398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271048 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84061 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261861 1.699387 0.624759 2 6 0 -0.902255 0.770765 0.422379 3 6 0 -0.621196 -0.606771 0.546024 4 6 0 0.769790 -0.987916 0.883312 5 1 0 -2.346405 2.259880 -0.187792 6 1 0 0.690854 1.656850 1.641550 7 6 0 -2.131821 1.196445 -0.092142 8 6 0 -1.589342 -1.547756 0.166580 9 1 0 1.102418 -0.605792 1.864983 10 6 0 -2.789481 -1.115762 -0.402645 11 6 0 -3.061830 0.251392 -0.534140 12 1 0 -1.391086 -2.611580 0.279636 13 1 0 -3.515654 -1.848542 -0.753212 14 1 0 -3.995288 0.578375 -0.988803 15 8 0 1.265754 1.334269 -0.343678 16 1 0 0.046069 2.753776 0.365257 17 1 0 0.943145 -2.074761 0.928571 18 16 0 1.816569 -0.257836 -0.481943 19 8 0 3.187161 -0.570459 -0.102442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502818 0.000000 3 C 2.470699 1.411343 0.000000 4 C 2.747078 2.470051 1.481174 0.000000 5 H 2.788808 2.162254 3.425277 4.626674 0.000000 6 H 1.104404 2.193062 2.836483 2.752443 3.596538 7 C 2.548845 1.399203 2.437383 3.760624 1.089077 8 C 3.765742 2.431678 1.402403 2.528365 3.898310 9 H 2.749280 2.827495 2.170368 1.104689 4.931566 10 C 4.276834 2.793075 2.420848 3.786613 3.411369 11 C 3.806135 2.418355 2.803550 4.269235 2.160050 12 H 4.629879 3.420466 2.164012 2.769493 4.986206 13 H 5.362483 3.882350 3.407036 4.667325 4.308825 14 H 4.688664 3.405187 3.891627 5.353881 2.487547 15 O 1.441868 2.367413 2.849524 2.672831 3.732124 16 H 1.107089 2.198844 3.430918 3.846091 2.504741 17 H 3.847160 3.429103 2.179105 1.101514 5.554865 18 S 2.733610 3.044310 2.668552 1.868873 4.873990 19 O 3.773380 4.335625 3.863342 2.643798 6.215984 6 7 8 9 10 6 H 0.000000 7 C 3.344422 0.000000 8 C 4.200515 2.809246 0.000000 9 H 2.310596 4.187923 3.319252 0.000000 10 C 4.896820 2.423887 1.396771 4.533109 0.000000 11 C 4.559779 1.397643 2.428202 4.881753 1.400205 12 H 4.940524 3.897174 1.088030 3.571284 2.158353 13 H 5.976401 3.409392 2.155729 5.452152 1.089583 14 H 5.481039 2.158361 3.412318 5.960952 2.160474 15 O 2.091818 3.409660 4.088765 2.944265 4.738255 16 H 1.802199 2.716192 4.606215 3.827760 4.858327 17 H 3.807481 4.604135 2.696637 1.749315 4.077292 18 S 3.072862 4.225715 3.699285 2.477730 4.685939 19 O 3.772792 5.604786 4.882874 2.866734 6.008970 11 12 13 14 15 11 C 0.000000 12 H 3.413242 0.000000 13 H 2.159553 2.482497 0.000000 14 H 1.088567 4.308899 2.485051 0.000000 15 O 4.465074 4.797608 5.758460 5.354075 0.000000 16 H 4.090218 5.555159 5.926059 4.785229 2.001305 17 H 4.856988 2.481517 4.770792 5.924826 3.652968 18 S 4.905183 4.050823 5.571045 5.893542 1.690358 19 O 6.317570 5.027176 6.854541 7.327552 2.716245 16 17 18 19 16 H 0.000000 17 H 4.943363 0.000000 18 S 3.594750 2.460414 0.000000 19 O 4.597362 2.891629 1.456116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958719 0.7331963 0.6077165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0406553167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704729213427E-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 0.000908611 0.000749332 -0.001822943 2 6 0.001971010 -0.000342319 -0.003683839 3 6 0.001018083 -0.000612440 -0.003788331 4 6 -0.000022781 -0.002432284 -0.001974536 5 1 0.000037283 -0.000009663 0.000084510 6 1 -0.000178074 0.000137768 -0.000059139 7 6 0.000810794 -0.000091364 -0.000131489 8 6 0.000163347 -0.000501469 -0.000869774 9 1 -0.000137489 -0.000400194 -0.000059548 10 6 -0.001132052 -0.000058329 0.002267354 11 6 -0.000645639 -0.000008196 0.002575654 12 1 -0.000020111 -0.000040024 -0.000018373 13 1 -0.000210932 0.000029438 0.000418488 14 1 -0.000142476 0.000023322 0.000448108 15 8 0.005155779 0.002451806 0.002322407 16 1 0.000018036 0.000036883 -0.000212461 17 1 -0.000081167 -0.000233283 -0.000269064 18 16 -0.005953792 -0.005311545 0.001359294 19 8 -0.001558429 0.006612560 0.003413683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612560 RMS 0.001987807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10916 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264799 1.701235 0.618767 2 6 0 -0.896210 0.769511 0.410855 3 6 0 -0.618603 -0.608839 0.534759 4 6 0 0.768973 -0.995848 0.877519 5 1 0 -2.344631 2.259669 -0.186003 6 1 0 0.684452 1.661764 1.639900 7 6 0 -2.129283 1.196138 -0.093004 8 6 0 -1.589326 -1.549417 0.163529 9 1 0 1.097309 -0.620326 1.863502 10 6 0 -2.793786 -1.115887 -0.395300 11 6 0 -3.064425 0.251413 -0.525551 12 1 0 -1.392061 -2.613302 0.277735 13 1 0 -3.524962 -1.847702 -0.737389 14 1 0 -4.001936 0.579593 -0.971114 15 8 0 1.278541 1.339433 -0.338034 16 1 0 0.047236 2.754819 0.356422 17 1 0 0.939346 -2.083772 0.918980 18 16 0 1.810249 -0.263656 -0.480859 19 8 0 3.184043 -0.554276 -0.094078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503091 0.000000 3 C 2.474652 1.411477 0.000000 4 C 2.755976 2.471255 1.480752 0.000000 5 H 2.787227 2.162114 3.424472 4.628607 0.000000 6 H 1.104707 2.192067 2.841641 2.766093 3.587026 7 C 2.548210 1.398697 2.436018 3.761198 1.089092 8 C 3.769850 2.432901 1.401715 2.525430 3.898948 9 H 2.762623 2.831246 2.170264 1.104982 4.933741 10 C 4.280124 2.793816 2.419407 3.785199 3.411734 11 C 3.807255 2.417941 2.801132 4.268396 2.160206 12 H 4.634298 3.421551 2.163832 2.765134 4.986811 13 H 5.366228 3.883117 3.405887 4.665989 4.309026 14 H 4.689438 3.404620 3.889340 5.353600 2.487109 15 O 1.440153 2.369639 2.855991 2.681560 3.741300 16 H 1.107338 2.198751 3.433561 3.854861 2.502085 17 H 3.856348 3.430551 2.179509 1.101964 5.556166 18 S 2.731006 3.031091 2.655175 1.861599 4.870025 19 O 3.757322 4.319241 3.854677 2.640370 6.204271 6 7 8 9 10 6 H 0.000000 7 C 3.337194 0.000000 8 C 4.202549 2.809882 0.000000 9 H 2.329889 4.187883 3.312270 0.000000 10 C 4.894438 2.424543 1.396768 4.526411 0.000000 11 C 4.553279 1.397889 2.427702 4.877248 1.399900 12 H 4.944045 3.897791 1.088029 3.561401 2.158717 13 H 5.973861 3.410002 2.155762 5.443940 1.089585 14 H 5.472724 2.158247 3.411859 5.956271 2.160056 15 O 2.090230 3.419625 4.101424 2.953009 4.755599 16 H 1.802257 2.714536 4.608904 3.842597 4.859924 17 H 3.822791 4.604173 2.692662 1.748928 4.074360 18 S 3.077707 4.219164 3.691278 2.476192 4.683029 19 O 3.763704 5.594229 4.882799 2.861982 6.011704 11 12 13 14 15 11 C 0.000000 12 H 3.413013 0.000000 13 H 2.159456 2.483120 0.000000 14 H 1.088648 4.308787 2.484732 0.000000 15 O 4.481105 4.809927 5.778490 5.372297 0.000000 16 H 4.089910 5.558281 5.927919 4.784324 2.000425 17 H 4.854889 2.475289 4.767529 5.923026 3.662440 18 S 4.902015 4.043648 5.571309 5.893464 1.694995 19 O 6.314956 5.031756 6.862765 7.327561 2.697515 16 17 18 19 16 H 0.000000 17 H 4.952201 0.000000 18 S 3.594502 2.455778 0.000000 19 O 4.581770 2.899019 1.456493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003175 0.7343908 0.6075823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0893102622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714006945506E-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 0.000815056 0.000365500 -0.001664354 2 6 0.001527660 -0.000365174 -0.003054003 3 6 0.000508568 -0.000609439 -0.002849065 4 6 -0.000367686 -0.002159950 -0.001443252 5 1 0.000052534 -0.000008873 0.000011354 6 1 -0.000152051 0.000099910 -0.000066727 7 6 0.000662075 -0.000127217 -0.000346807 8 6 -0.000172063 -0.000431520 -0.000896276 9 1 -0.000122893 -0.000321482 -0.000050113 10 6 -0.001320058 -0.000036296 0.002022485 11 6 -0.000832918 0.000055573 0.002410445 12 1 -0.000029230 -0.000037971 -0.000067615 13 1 -0.000208370 0.000034936 0.000369960 14 1 -0.000143646 0.000030297 0.000429246 15 8 0.004678135 0.001584366 0.002082182 16 1 0.000036202 0.000005364 -0.000207367 17 1 -0.000095663 -0.000196932 -0.000208127 18 16 -0.003783281 -0.003819136 0.000509638 19 8 -0.001052369 0.005938044 0.003018397 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938044 RMS 0.001616729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644541 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37798 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267772 1.702082 0.612349 2 6 0 -0.890721 0.767899 0.399503 3 6 0 -0.617183 -0.611294 0.524500 4 6 0 0.767215 -1.003909 0.872027 5 1 0 -2.341897 2.259399 -0.186747 6 1 0 0.677939 1.665889 1.637788 7 6 0 -2.126865 1.195692 -0.094677 8 6 0 -1.590521 -1.551099 0.160057 9 1 0 1.091935 -0.634177 1.861613 10 6 0 -2.799508 -1.115867 -0.387488 11 6 0 -3.068147 0.251725 -0.516119 12 1 0 -1.393849 -2.615147 0.273883 13 1 0 -3.535867 -1.846476 -0.720908 14 1 0 -4.009965 0.581453 -0.951516 15 8 0 1.291930 1.343305 -0.332167 16 1 0 0.049072 2.754810 0.346516 17 1 0 0.934832 -2.092660 0.909679 18 16 0 1.805697 -0.268630 -0.480395 19 8 0 3.181876 -0.537283 -0.085324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503365 0.000000 3 C 2.478421 1.411602 0.000000 4 C 2.763922 2.472112 1.480365 0.000000 5 H 2.785593 2.161983 3.423651 4.629985 0.000000 6 H 1.105022 2.190989 2.846457 2.778882 3.577792 7 C 2.547665 1.398310 2.434690 3.761444 1.089123 8 C 3.773725 2.434093 1.401227 2.522942 3.899325 9 H 2.774528 2.834520 2.170133 1.105181 4.935561 10 C 4.283540 2.794888 2.418441 3.784234 3.412057 11 C 3.808586 2.417847 2.799091 4.267736 2.160251 12 H 4.638319 3.422560 2.163664 2.761170 4.987201 13 H 5.370056 3.884208 3.405206 4.665177 4.309188 14 H 4.690470 3.404364 3.887446 5.353516 2.486528 15 O 1.438656 2.372846 2.863398 2.689763 3.750343 16 H 1.107580 2.198597 3.436019 3.862623 2.499306 17 H 3.864381 3.431578 2.179808 1.102222 5.556935 18 S 2.728187 3.019815 2.645294 1.856913 4.866178 19 O 3.740790 4.304022 3.848405 2.639100 6.192236 6 7 8 9 10 6 H 0.000000 7 C 3.330082 0.000000 8 C 4.204594 2.810234 0.000000 9 H 2.347721 4.187620 3.306298 0.000000 10 C 4.892091 2.425180 1.396740 4.520377 0.000000 11 C 4.546685 1.398106 2.427090 4.872854 1.399650 12 H 4.947708 3.898159 1.088042 3.553062 2.158965 13 H 5.971291 3.410607 2.155857 5.436509 1.089579 14 H 5.464150 2.158131 3.411317 5.951540 2.159683 15 O 2.088485 3.430211 4.114411 2.960254 4.773935 16 H 1.802389 2.712968 4.611277 3.855945 4.861616 17 H 3.837034 4.603910 2.689355 1.748723 4.072108 18 S 3.082353 4.214031 3.686353 2.475495 4.683413 19 O 3.754036 5.584445 4.885059 2.857937 6.016895 11 12 13 14 15 11 C 0.000000 12 H 3.412672 0.000000 13 H 2.159432 2.483688 0.000000 14 H 1.088720 4.308586 2.484510 0.000000 15 O 4.498406 4.821830 5.799435 5.392040 0.000000 16 H 4.089820 5.560911 5.929840 4.783737 1.999413 17 H 4.853132 2.469815 4.765142 5.921651 3.670907 18 S 4.901673 4.038832 5.574921 5.896314 1.698312 19 O 6.314341 5.038234 6.873574 7.329695 2.677581 16 17 18 19 16 H 0.000000 17 H 4.959808 0.000000 18 S 3.593146 2.453120 0.000000 19 O 4.564956 2.908339 1.456751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058234 0.7349179 0.6071036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128743278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721819557553E-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 0.000668541 0.000088220 -0.001484515 2 6 0.001142042 -0.000399159 -0.002536179 3 6 0.000194745 -0.000606535 -0.002234735 4 6 -0.000446946 -0.001798285 -0.001250781 5 1 0.000059544 -0.000007881 -0.000034860 6 1 -0.000132365 0.000067673 -0.000070006 7 6 0.000504716 -0.000143565 -0.000460077 8 6 -0.000437083 -0.000357335 -0.000813397 9 1 -0.000107607 -0.000257064 -0.000052588 10 6 -0.001427724 0.000022624 0.001820969 11 6 -0.000950918 0.000132996 0.002202057 12 1 -0.000045812 -0.000033756 -0.000086235 13 1 -0.000200412 0.000040616 0.000326587 14 1 -0.000135648 0.000037799 0.000396682 15 8 0.003996898 0.000965394 0.001789322 16 1 0.000039338 -0.000016240 -0.000188963 17 1 -0.000087262 -0.000159706 -0.000178358 18 16 -0.002058208 -0.002741681 0.000210312 19 8 -0.000575840 0.005165886 0.002644765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165886 RMS 0.001324634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422950 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64689 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270488 1.701997 0.605649 2 6 0 -0.885925 0.765867 0.388292 3 6 0 -0.616654 -0.614147 0.514696 4 6 0 0.765048 -1.011788 0.866086 5 1 0 -2.338465 2.259142 -0.189489 6 1 0 0.671191 1.669107 1.635273 7 6 0 -2.124739 1.195168 -0.096971 8 6 0 -1.593000 -1.552738 0.156490 9 1 0 1.086319 -0.647435 1.858984 10 6 0 -2.806627 -1.115542 -0.379088 11 6 0 -3.072974 0.252441 -0.506032 12 1 0 -1.396911 -2.617059 0.268936 13 1 0 -3.548330 -1.844745 -0.703598 14 1 0 -4.019145 0.584059 -0.930565 15 8 0 1.305149 1.346012 -0.326351 16 1 0 0.051105 2.753867 0.336059 17 1 0 0.930199 -2.101202 0.899848 18 16 0 1.803108 -0.272819 -0.480138 19 8 0 3.180937 -0.520043 -0.076199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503620 0.000000 3 C 2.481898 1.411709 0.000000 4 C 2.770748 2.472662 1.480100 0.000000 5 H 2.783754 2.161845 3.422907 4.630876 0.000000 6 H 1.105337 2.189843 2.850875 2.790637 3.568743 7 C 2.547089 1.398013 2.433531 3.761516 1.089165 8 C 3.777252 2.435081 1.400898 2.521219 3.899468 9 H 2.785006 2.837270 2.169870 1.105357 4.936960 10 C 4.286825 2.796010 2.417897 3.783925 3.412274 11 C 3.809958 2.417975 2.797564 4.267481 2.160220 12 H 4.641965 3.423382 2.163529 2.758179 4.987386 13 H 5.373721 3.885347 3.404899 4.665079 4.309289 14 H 4.691555 3.404336 3.886054 5.353801 2.485917 15 O 1.437315 2.376571 2.871047 2.696819 3.758785 16 H 1.107808 2.198385 3.438216 3.869212 2.496196 17 H 3.871188 3.432212 2.180007 1.102378 5.557285 18 S 2.725391 3.010637 2.638456 1.853635 4.862913 19 O 3.724660 4.290534 3.844439 2.639362 6.180655 6 7 8 9 10 6 H 0.000000 7 C 3.323028 0.000000 8 C 4.206382 2.810334 0.000000 9 H 2.364052 4.187104 3.301032 0.000000 10 C 4.889493 2.425683 1.396738 4.514767 0.000000 11 C 4.539922 1.398289 2.426506 4.868551 1.399440 12 H 4.951277 3.898294 1.088060 3.545998 2.159118 13 H 5.968403 3.411110 2.156000 5.429581 1.089572 14 H 5.455282 2.158033 3.410832 5.946757 2.159391 15 O 2.086686 3.440858 4.127367 2.966042 4.792571 16 H 1.802545 2.711338 4.613261 3.867793 4.863167 17 H 3.850086 4.603514 2.686991 1.748643 4.070758 18 S 3.086628 4.210674 3.684703 2.474998 4.687222 19 O 3.744374 5.576071 4.889895 2.854573 6.024723 11 12 13 14 15 11 C 0.000000 12 H 3.412301 0.000000 13 H 2.159441 2.484129 0.000000 14 H 1.088778 4.308372 2.484405 0.000000 15 O 4.516209 4.833366 5.820611 5.412371 0.000000 16 H 4.089757 5.563102 5.931614 4.783235 1.998367 17 H 4.851961 2.465684 4.763825 5.920898 3.677966 18 S 4.904359 4.036916 5.582004 5.902181 1.700654 19 O 6.316082 5.047107 6.887053 7.334177 2.657690 16 17 18 19 16 H 0.000000 17 H 4.966121 0.000000 18 S 3.591172 2.451391 0.000000 19 O 4.547999 2.918656 1.456949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126211 0.7347686 0.6062523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139016404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728409884970E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494838 -0.000089553 -0.001294271 2 6 0.000818291 -0.000416271 -0.002120791 3 6 0.000017444 -0.000587289 -0.001852079 4 6 -0.000420497 -0.001473108 -0.001191532 5 1 0.000057168 -0.000007436 -0.000055707 6 1 -0.000116875 0.000041779 -0.000069622 7 6 0.000342598 -0.000139867 -0.000487542 8 6 -0.000618219 -0.000282657 -0.000681523 9 1 -0.000095391 -0.000210207 -0.000058139 10 6 -0.001458249 0.000088204 0.001664006 11 6 -0.000998230 0.000203265 0.001966020 12 1 -0.000062224 -0.000027957 -0.000083814 13 1 -0.000188477 0.000045834 0.000293568 14 1 -0.000121856 0.000042976 0.000355454 15 8 0.003231681 0.000541100 0.001465560 16 1 0.000033963 -0.000028566 -0.000164056 17 1 -0.000072926 -0.000128407 -0.000164860 18 16 -0.000677900 -0.001920098 0.000148409 19 8 -0.000165140 0.004348258 0.002330921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348258 RMS 0.001090456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005364143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91580 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272692 1.701120 0.598808 2 6 0 -0.881923 0.763444 0.377181 3 6 0 -0.616762 -0.617334 0.504860 4 6 0 0.762755 -1.019438 0.859235 5 1 0 -2.334769 2.258959 -0.193455 6 1 0 0.664148 1.671349 1.632400 7 6 0 -2.123103 1.194639 -0.099633 8 6 0 -1.596724 -1.554274 0.153072 9 1 0 1.080414 -0.660473 1.855455 10 6 0 -2.815041 -1.114820 -0.369967 11 6 0 -3.078808 0.253614 -0.495492 12 1 0 -1.401469 -2.618958 0.263683 13 1 0 -3.562281 -1.842462 -0.685129 14 1 0 -4.029211 0.587388 -0.908838 15 8 0 1.317507 1.347705 -0.320904 16 1 0 0.052963 2.752178 0.325504 17 1 0 0.925685 -2.109413 0.888794 18 16 0 1.802676 -0.276194 -0.479860 19 8 0 3.181394 -0.503174 -0.066589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503826 0.000000 3 C 2.484992 1.411793 0.000000 4 C 2.776584 2.473056 1.479978 0.000000 5 H 2.781676 2.161702 3.422317 4.631490 0.000000 6 H 1.105638 2.188653 2.854846 2.801399 3.559850 7 C 2.546405 1.397787 2.432637 3.761614 1.089212 8 C 3.780342 2.435771 1.400691 2.520289 3.899428 9 H 2.794404 2.839647 2.169418 1.105539 4.938075 10 C 4.289771 2.796971 2.417694 3.784264 3.412360 11 C 3.811210 2.418220 2.796591 4.267733 2.160146 12 H 4.645235 3.423953 2.163431 2.756268 4.987394 13 H 5.377033 3.886330 3.404863 4.665657 4.309313 14 H 4.692523 3.404448 3.885191 5.354522 2.485368 15 O 1.436110 2.380373 2.878308 2.702562 3.766397 16 H 1.108016 2.198124 3.440104 3.874759 2.492760 17 H 3.876939 3.432565 2.180103 1.102482 5.557382 18 S 2.722893 3.003737 2.634337 1.851222 4.860811 19 O 3.709746 4.279229 3.842600 2.640738 6.170376 6 7 8 9 10 6 H 0.000000 7 C 3.316015 0.000000 8 C 4.207682 2.810242 0.000000 9 H 2.379164 4.186446 3.296067 0.000000 10 C 4.886405 2.425996 1.396777 4.509268 0.000000 11 C 4.532948 1.398430 2.426039 4.864322 1.399264 12 H 4.954482 3.898241 1.088077 3.539654 2.159196 13 H 5.964939 3.411454 2.156165 5.422756 1.089568 14 H 5.446144 2.157965 3.410479 5.941948 2.159191 15 O 2.084951 3.451114 4.139912 2.970779 4.810861 16 H 1.802697 2.709601 4.614838 3.878478 4.864442 17 H 3.862060 4.603136 2.685519 1.748658 4.070224 18 S 3.090438 4.209473 3.686463 2.474475 4.694537 19 O 3.735190 5.569682 4.897293 2.851861 6.035179 11 12 13 14 15 11 C 0.000000 12 H 3.411962 0.000000 13 H 2.159454 2.484411 0.000000 14 H 1.088819 4.308189 2.484400 0.000000 15 O 4.533773 4.844480 5.841416 5.432416 0.000000 16 H 4.089603 5.564917 5.933135 4.782684 1.997363 17 H 4.851403 2.462935 4.763437 5.920744 3.683552 18 S 4.910176 4.038310 5.592682 5.911066 1.702264 19 O 6.320350 5.058484 6.903147 7.341086 2.639035 16 17 18 19 16 H 0.000000 17 H 4.971319 0.000000 18 S 3.589031 2.450106 0.000000 19 O 4.531902 2.929331 1.457113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206816 0.7339558 0.6050131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925697924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733983049497E-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 0.000325858 -0.000191329 -0.001110774 2 6 0.000555122 -0.000408618 -0.001783818 3 6 -0.000076148 -0.000548454 -0.001606215 4 6 -0.000360258 -0.001212805 -0.001183749 5 1 0.000048149 -0.000007196 -0.000058614 6 1 -0.000103060 0.000021755 -0.000066631 7 6 0.000188292 -0.000124118 -0.000453486 8 6 -0.000721357 -0.000211733 -0.000540971 9 1 -0.000085556 -0.000179082 -0.000064362 10 6 -0.001425670 0.000140426 0.001536461 11 6 -0.000990329 0.000252594 0.001726718 12 1 -0.000073857 -0.000021760 -0.000071180 13 1 -0.000172794 0.000049906 0.000268603 14 1 -0.000105925 0.000045068 0.000311002 15 8 0.002485632 0.000262913 0.001129690 16 1 0.000025455 -0.000033702 -0.000137865 17 1 -0.000059278 -0.000103526 -0.000161119 18 16 0.000389639 -0.001269161 0.000169054 19 8 0.000156086 0.003538825 0.002097255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538825 RMS 0.000908903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376038 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18466 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274232 1.699616 0.591955 2 6 0 -0.878784 0.760734 0.366226 3 6 0 -0.617315 -0.620728 0.494724 4 6 0 0.760490 -1.026869 0.851189 5 1 0 -2.331271 2.258885 -0.197861 6 1 0 0.656920 1.672583 1.629190 7 6 0 -2.122130 1.194169 -0.102374 8 6 0 -1.601538 -1.555647 0.149972 9 1 0 1.074260 -0.673713 1.850925 10 6 0 -2.824527 -1.113693 -0.360091 11 6 0 -3.085484 0.255214 -0.484705 12 1 0 -1.407462 -2.620758 0.258683 13 1 0 -3.577463 -1.839674 -0.665372 14 1 0 -4.039869 0.591307 -0.886907 15 8 0 1.328442 1.348556 -0.316199 16 1 0 0.054414 2.749957 0.315239 17 1 0 0.921374 -2.117353 0.875918 18 16 0 1.804490 -0.278679 -0.479463 19 8 0 3.183254 -0.487344 -0.056295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503961 0.000000 3 C 2.487630 1.411847 0.000000 4 C 2.781613 2.473446 1.479988 0.000000 5 H 2.779431 2.161567 3.421913 4.632028 0.000000 6 H 1.105910 2.187450 2.858315 2.811238 3.551219 7 C 2.545608 1.397627 2.432045 3.761887 1.089256 8 C 3.782935 2.436136 1.400580 2.520018 3.899250 9 H 2.803167 2.841893 2.168759 1.105733 4.939160 10 C 4.292250 2.797665 2.417749 3.785114 3.412317 11 C 3.812242 2.418503 2.796143 4.268474 2.160050 12 H 4.648095 3.424259 2.163370 2.755279 4.987261 13 H 5.379869 3.887053 3.405015 4.666738 4.309263 14 H 4.693277 3.404630 3.884818 5.355644 2.484936 15 O 1.435042 2.383922 2.884725 2.707029 3.773089 16 H 1.108201 2.197833 3.441649 3.879460 2.489160 17 H 3.881839 3.432745 2.180083 1.102565 5.557352 18 S 2.720897 2.999255 2.632712 1.849421 4.860355 19 O 3.696679 4.270408 3.842621 2.642801 6.162127 6 7 8 9 10 6 H 0.000000 7 C 3.309126 0.000000 8 C 4.208348 2.810014 0.000000 9 H 2.393417 4.185842 3.291041 0.000000 10 C 4.882730 2.426109 1.396850 4.503634 0.000000 11 C 4.525824 1.398522 2.425722 4.860201 1.399119 12 H 4.957090 3.898048 1.088092 3.533435 2.159213 13 H 5.960786 3.411622 2.156324 5.415694 1.089567 14 H 5.436887 2.157929 3.410277 5.937198 2.159077 15 O 2.083380 3.460636 4.151685 2.974997 4.828224 16 H 1.802836 2.707808 4.616029 3.888437 4.865405 17 H 3.873108 4.602841 2.684697 1.748745 4.070237 18 S 3.093665 4.210679 3.691593 2.473863 4.705241 19 O 3.726729 5.565673 4.906939 2.849575 6.047979 11 12 13 14 15 11 C 0.000000 12 H 3.411686 0.000000 13 H 2.159453 2.484527 0.000000 14 H 1.088841 4.308051 2.484465 0.000000 15 O 4.550443 4.855009 5.861282 5.451412 0.000000 16 H 4.089330 5.566405 5.934378 4.782058 1.996443 17 H 4.851318 2.461275 4.763635 5.921007 3.687732 18 S 4.919036 4.043120 5.606842 5.922788 1.703283 19 O 6.327086 5.072015 6.921493 7.350300 2.622672 16 17 18 19 16 H 0.000000 17 H 4.975609 0.000000 18 S 3.587054 2.449014 0.000000 19 O 4.517499 2.939736 1.457259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297973 0.7325316 0.6034016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493683984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738737957521E-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 0.000185524 -0.000240650 -0.000948081 2 6 0.000350360 -0.000379924 -0.001503703 3 6 -0.000122914 -0.000494811 -0.001430745 4 6 -0.000296078 -0.001011454 -0.001193545 5 1 0.000036203 -0.000006739 -0.000051484 6 1 -0.000089101 0.000006928 -0.000061891 7 6 0.000055377 -0.000104538 -0.000382222 8 6 -0.000759735 -0.000149182 -0.000415647 9 1 -0.000076660 -0.000159622 -0.000070970 10 6 -0.001346323 0.000170849 0.001421503 11 6 -0.000946676 0.000276160 0.001507602 12 1 -0.000079097 -0.000015982 -0.000056264 13 1 -0.000154142 0.000052203 0.000247416 14 1 -0.000090942 0.000044402 0.000268418 15 8 0.001833015 0.000092506 0.000800304 16 1 0.000017076 -0.000033927 -0.000113687 17 1 -0.000048169 -0.000083482 -0.000162868 18 16 0.001156849 -0.000754541 0.000197208 19 8 0.000375433 0.002791804 0.001948654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791804 RMS 0.000776538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007328260 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45347 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275095 1.697661 0.585195 2 6 0 -0.876514 0.757890 0.355596 3 6 0 -0.618174 -0.624165 0.484259 4 6 0 0.758344 -1.034071 0.841832 5 1 0 -2.328344 2.258925 -0.202038 6 1 0 0.649799 1.672839 1.625646 7 6 0 -2.121913 1.193791 -0.104900 8 6 0 -1.607172 -1.556819 0.147266 9 1 0 1.068026 -0.687456 1.845352 10 6 0 -2.834735 -1.112233 -0.349597 11 6 0 -3.092772 0.257145 -0.473846 12 1 0 -1.414563 -2.622386 0.254217 13 1 0 -3.593396 -1.836513 -0.644571 14 1 0 -4.050812 0.595602 -0.865248 15 8 0 1.337613 1.348763 -0.312599 16 1 0 0.055373 2.747421 0.305570 17 1 0 0.917295 -2.125036 0.860854 18 16 0 1.808423 -0.280229 -0.478955 19 8 0 3.186308 -0.473129 -0.045085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504024 0.000000 3 C 2.489778 1.411868 0.000000 4 C 2.785992 2.473926 1.480095 0.000000 5 H 2.777166 2.161452 3.421681 4.632616 0.000000 6 H 1.106145 2.186273 2.861249 2.820196 3.543059 7 C 2.544752 1.397528 2.431729 3.762386 1.089294 8 C 3.785016 2.436214 1.400544 2.520189 3.898975 9 H 2.811676 2.844228 2.167913 1.105937 4.940476 10 C 4.294227 2.798087 2.417989 3.786269 3.412172 11 C 3.813028 2.418785 2.796125 4.269584 2.159943 12 H 4.650516 3.424331 2.163340 2.754916 4.987020 13 H 5.382186 3.887507 3.405289 4.668077 4.309154 14 H 4.693803 3.404845 3.884844 5.357046 2.484630 15 O 1.434123 2.387043 2.890074 2.710380 3.778871 16 H 1.108361 2.197532 3.442846 3.883481 2.485639 17 H 3.886054 3.432826 2.179931 1.102647 5.557250 18 S 2.719478 2.997174 2.633334 1.848087 4.861772 19 O 3.685749 4.264092 3.844099 2.645050 6.156310 6 7 8 9 10 6 H 0.000000 7 C 3.302524 0.000000 8 C 4.208351 2.809697 0.000000 9 H 2.407110 4.185485 3.285722 0.000000 10 C 4.878544 2.426054 1.396939 4.497753 0.000000 11 C 4.518727 1.398568 2.425542 4.856253 1.399006 12 H 4.958968 3.897758 1.088105 3.526884 2.159177 13 H 5.956017 3.411634 2.156459 5.408225 1.089567 14 H 5.427775 2.157918 3.410202 5.932629 2.159037 15 O 2.082044 3.469218 4.162408 2.979198 4.844209 16 H 1.802961 2.706072 4.616881 3.898048 4.866097 17 H 3.883338 4.602616 2.684216 1.748882 4.070466 18 S 3.096163 4.214284 3.699747 2.473141 4.718886 19 O 3.718925 5.564118 4.918215 2.847246 6.062520 11 12 13 14 15 11 C 0.000000 12 H 3.411476 0.000000 13 H 2.159439 2.484498 0.000000 14 H 1.088847 4.307953 2.484575 0.000000 15 O 4.565736 4.864748 5.879714 5.468802 0.000000 16 H 4.088982 5.567601 5.935379 4.781411 1.995625 17 H 4.851479 2.460270 4.764019 5.921434 3.690655 18 S 4.930569 4.051035 5.623975 5.936913 1.703804 19 O 6.335929 5.086934 6.941368 7.361438 2.609316 16 17 18 19 16 H 0.000000 17 H 4.979165 0.000000 18 S 3.585433 2.447961 0.000000 19 O 4.505293 2.949228 1.457402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396308 0.7306040 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 341.9868787674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742862764853E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084961 -0.000256409 -0.000814138 2 6 0.000200492 -0.000338904 -0.001268282 3 6 -0.000144189 -0.000434482 -0.001289343 4 6 -0.000239142 -0.000857017 -0.001202237 5 1 0.000024351 -0.000005894 -0.000040027 6 1 -0.000074519 -0.000003424 -0.000056230 7 6 -0.000047006 -0.000085684 -0.000293299 8 6 -0.000749254 -0.000098587 -0.000317496 9 1 -0.000067975 -0.000147375 -0.000077598 10 6 -0.001237217 0.000180790 0.001308574 11 6 -0.000883506 0.000277216 0.001323463 12 1 -0.000078535 -0.000011114 -0.000043499 13 1 -0.000134357 0.000052332 0.000226893 14 1 -0.000078488 0.000041791 0.000231369 15 8 0.001310539 -0.000003859 0.000495243 16 1 0.000010339 -0.000031300 -0.000093215 17 1 -0.000039724 -0.000066710 -0.000166270 18 16 0.001649798 -0.000363797 0.000203273 19 8 0.000493434 0.002152425 0.001872819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152425 RMS 0.000684816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105629 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72230 # 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 0.275403 1.695428 0.578583 2 6 0 -0.875022 0.755064 0.345481 3 6 0 -0.619232 -0.627500 0.473596 4 6 0 0.756357 -1.041016 0.831237 5 1 0 -2.326197 2.259064 -0.205491 6 1 0 0.643156 1.672224 1.621755 7 6 0 -2.122431 1.193513 -0.106959 8 6 0 -1.613289 -1.557780 0.144929 9 1 0 1.061938 -0.701804 1.838769 10 6 0 -2.845250 -1.110554 -0.338744 11 6 0 -3.100408 0.259279 -0.463024 12 1 0 -1.422298 -2.623808 0.250299 13 1 0 -3.609492 -1.833146 -0.623254 14 1 0 -4.061766 0.600051 -0.844133 15 8 0 1.344952 1.348517 -0.310377 16 1 0 0.055885 2.744759 0.296661 17 1 0 0.913454 -2.132441 0.843583 18 16 0 1.814126 -0.280885 -0.478407 19 8 0 3.190168 -0.460830 -0.032768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504027 0.000000 3 C 2.491464 1.411852 0.000000 4 C 2.789853 2.474522 1.480252 0.000000 5 H 2.775028 2.161364 3.421570 4.633301 0.000000 6 H 1.106340 2.185159 2.863673 2.828322 3.535572 7 C 2.543914 1.397487 2.431614 3.763078 1.089324 8 C 3.786631 2.436085 1.400568 2.520572 3.898632 9 H 2.820183 2.846786 2.166922 1.106149 4.942186 10 C 4.295754 2.798302 2.418346 3.787515 3.411963 11 C 3.813603 2.419055 2.796403 4.270892 2.159830 12 H 4.652500 3.424229 2.163335 2.754861 4.986704 13 H 5.384019 3.887751 3.405631 4.669439 4.309008 14 H 4.694146 3.405077 3.885143 5.358570 2.484429 15 O 1.433364 2.389690 2.894352 2.712857 3.783838 16 H 1.108495 2.197238 3.443722 3.886968 2.482413 17 H 3.889719 3.432847 2.179647 1.102742 5.557087 18 S 2.718586 2.997248 2.635845 1.847116 4.864987 19 O 3.676826 4.259958 3.846519 2.646990 6.152881 6 7 8 9 10 6 H 0.000000 7 C 3.296375 0.000000 8 C 4.207789 2.809322 0.000000 9 H 2.420431 4.185486 3.280034 0.000000 10 C 4.874052 2.425884 1.397026 4.491632 0.000000 11 C 4.511872 1.398576 2.425456 4.852531 1.398925 12 H 4.960129 3.897404 1.088115 3.519768 2.159098 13 H 5.950857 3.411536 2.156562 5.400348 1.089565 14 H 5.419082 2.157925 3.410208 5.928333 2.159049 15 O 2.080970 3.476802 4.171937 2.983747 4.858562 16 H 1.803078 2.704503 4.617468 3.907561 4.866596 17 H 3.892826 4.602402 2.683799 1.749047 4.070627 18 S 3.097820 4.219989 3.710280 2.472299 4.734727 19 O 3.711420 5.564716 4.930322 2.844307 6.077996 11 12 13 14 15 11 C 0.000000 12 H 3.411315 0.000000 13 H 2.159417 2.484363 0.000000 14 H 1.088842 4.307880 2.484710 0.000000 15 O 4.579407 4.873540 5.896388 5.484313 0.000000 16 H 4.088633 5.568544 5.936198 4.780819 1.994913 17 H 4.851663 2.459505 4.764266 5.921799 3.692545 18 S 4.944154 4.061371 5.643237 5.952806 1.703911 19 O 6.346261 5.102298 6.961847 7.373895 2.599159 16 17 18 19 16 H 0.000000 17 H 4.982130 0.000000 18 S 3.584224 2.446860 0.000000 19 O 4.495336 2.957314 1.457555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498046 0.7283261 0.5993422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9100934020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746515754324E-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 0.000023191 -0.000252508 -0.000710296 2 6 0.000098351 -0.000294303 -0.001071365 3 6 -0.000150520 -0.000375106 -0.001166682 4 6 -0.000192421 -0.000738652 -0.001198910 5 1 0.000014327 -0.000004711 -0.000027474 6 1 -0.000059864 -0.000010102 -0.000050638 7 6 -0.000116904 -0.000068883 -0.000200170 8 6 -0.000706465 -0.000061019 -0.000249544 9 1 -0.000059537 -0.000138800 -0.000083407 10 6 -0.001114204 0.000176961 0.001194743 11 6 -0.000811906 0.000263911 0.001177806 12 1 -0.000073930 -0.000007377 -0.000034571 13 1 -0.000115497 0.000050368 0.000205929 14 1 -0.000068557 0.000038178 0.000201420 15 8 0.000918413 -0.000055867 0.000227356 16 1 0.000005623 -0.000027490 -0.000076919 17 1 -0.000033521 -0.000052375 -0.000168425 18 16 0.001918754 -0.000086682 0.000186822 19 8 0.000524666 0.001644457 0.001844324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918754 RMS 0.000621096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008695126 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99122 # 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 0.275349 1.693058 0.572114 2 6 0 -0.874150 0.752365 0.336015 3 6 0 -0.620402 -0.630640 0.462901 4 6 0 0.754541 -1.047694 0.819607 5 1 0 -2.324868 2.259286 -0.207899 6 1 0 0.637317 1.670912 1.617497 7 6 0 -2.123573 1.193334 -0.108372 8 6 0 -1.619567 -1.558551 0.142853 9 1 0 1.056184 -0.716705 1.831291 10 6 0 -2.855702 -1.108758 -0.327822 11 6 0 -3.108150 0.261507 -0.452267 12 1 0 -1.430206 -2.625024 0.246748 13 1 0 -3.625241 -1.829710 -0.602010 14 1 0 -4.072527 0.604492 -0.823604 15 8 0 1.350604 1.347964 -0.309662 16 1 0 0.056075 2.742105 0.288516 17 1 0 0.909840 -2.139549 0.824380 18 16 0 1.821130 -0.280791 -0.477893 19 8 0 3.194390 -0.450398 -0.019247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503993 0.000000 3 C 2.492763 1.411804 0.000000 4 C 2.793314 2.475219 1.480420 0.000000 5 H 2.773114 2.161304 3.421527 4.634074 0.000000 6 H 1.106498 2.184138 2.865674 2.835699 3.528852 7 C 2.543149 1.397494 2.431616 3.763893 1.089347 8 C 3.787867 2.435835 1.400636 2.520984 3.898250 9 H 2.828815 2.849598 2.165835 1.106367 4.944323 10 C 4.296922 2.798394 2.418761 3.788691 3.411728 11 C 3.814022 2.419315 2.796846 4.272242 2.159715 12 H 4.654096 3.424021 2.163347 2.754860 4.986341 13 H 5.385449 3.887866 3.406003 4.670656 4.308848 14 H 4.694361 3.405319 3.885590 5.360079 2.484300 15 O 1.432757 2.391896 2.897687 2.714722 3.788134 16 H 1.108606 2.196962 3.444334 3.890051 2.479603 17 H 3.892954 3.432825 2.179247 1.102854 5.556859 18 S 2.718094 2.999065 2.639804 1.846417 4.869721 19 O 3.669457 4.257449 3.849362 2.648263 6.151438 6 7 8 9 10 6 H 0.000000 7 C 3.290777 0.000000 8 C 4.206843 2.808916 0.000000 9 H 2.433490 4.185857 3.274015 0.000000 10 C 4.869498 2.425655 1.397097 4.485346 0.000000 11 C 4.505427 1.398556 2.425420 4.849043 1.398872 12 H 4.960712 3.897015 1.088124 3.512064 2.158988 13 H 5.945583 3.411375 2.156635 5.392168 1.089559 14 H 5.410994 2.157942 3.410251 5.924332 2.159095 15 O 2.080148 3.483437 4.180254 2.988850 4.871225 16 H 1.803188 2.703160 4.617861 3.917109 4.866977 17 H 3.901655 4.602144 2.683270 1.749220 4.070554 18 S 3.098583 4.227325 3.722418 2.471334 4.751927 19 O 3.703716 5.566914 4.942516 2.840305 6.093625 11 12 13 14 15 11 C 0.000000 12 H 3.411184 0.000000 13 H 2.159396 2.484168 0.000000 14 H 1.088831 4.307817 2.484856 0.000000 15 O 4.591429 4.881304 5.911185 5.497931 0.000000 16 H 4.088331 5.569277 5.936886 4.780330 1.994305 17 H 4.851715 2.458691 4.764194 5.921959 3.693652 18 S 4.959088 4.073293 5.663701 5.969794 1.703684 19 O 6.357384 5.117288 6.982082 7.387007 2.591909 16 17 18 19 16 H 0.000000 17 H 4.984637 0.000000 18 S 3.583393 2.445678 0.000000 19 O 4.487296 2.963798 1.457726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600027 0.7258583 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 341.8251704687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749813436742E-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 -0.000008049 -0.000238528 -0.000632790 2 6 0.000033466 -0.000252122 -0.000907773 3 6 -0.000147361 -0.000321441 -0.001057706 4 6 -0.000155419 -0.000647534 -0.001179239 5 1 0.000006706 -0.000003361 -0.000015361 6 1 -0.000045978 -0.000013964 -0.000045934 7 6 -0.000158647 -0.000054031 -0.000110907 8 6 -0.000646419 -0.000034939 -0.000208873 9 1 -0.000051744 -0.000131739 -0.000087601 10 6 -0.000989537 0.000166574 0.001081702 11 6 -0.000738647 0.000244828 0.001065831 12 1 -0.000067201 -0.000004724 -0.000029496 13 1 -0.000098805 0.000046894 0.000184817 14 1 -0.000060373 0.000034343 0.000178287 15 8 0.000633979 -0.000085728 0.000001596 16 1 0.000002718 -0.000023613 -0.000064496 17 1 -0.000029020 -0.000040246 -0.000167924 18 16 0.002026653 0.000092564 0.000160288 19 8 0.000493678 0.001266766 0.001835580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026653 RMS 0.000573848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26022 # 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 0.275120 1.690648 0.565743 2 6 0 -0.873724 0.749846 0.327253 3 6 0 -0.621617 -0.633549 0.452302 4 6 0 0.752884 -1.054126 0.807199 5 1 0 -2.324277 2.259585 -0.209085 6 1 0 0.632493 1.669091 1.612851 7 6 0 -2.125188 1.193251 -0.109032 8 6 0 -1.625764 -1.559164 0.140886 9 1 0 1.050860 -0.732042 1.823080 10 6 0 -2.865830 -1.106916 -0.317072 11 6 0 -3.115818 0.263766 -0.441548 12 1 0 -1.437943 -2.626060 0.243296 13 1 0 -3.640300 -1.826284 -0.581316 14 1 0 -4.082973 0.608851 -0.803555 15 8 0 1.354811 1.347179 -0.310464 16 1 0 0.056076 2.739534 0.281024 17 1 0 0.906426 -2.146360 0.803667 18 16 0 1.828992 -0.280140 -0.477453 19 8 0 3.198598 -0.441536 -0.004535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503938 0.000000 3 C 2.493772 1.411729 0.000000 4 C 2.796487 2.475988 1.480571 0.000000 5 H 2.771446 2.161267 3.421507 4.634915 0.000000 6 H 1.106624 2.183224 2.867371 2.842442 3.522872 7 C 2.542480 1.397538 2.431670 3.764768 1.089365 8 C 3.788818 2.435534 1.400734 2.521310 3.897851 9 H 2.837621 2.852633 2.164696 1.106589 4.946825 10 C 4.297824 2.798429 2.419196 3.789705 3.411491 11 C 3.814326 2.419569 2.797353 4.273531 2.159599 12 H 4.655376 3.423761 2.163371 2.754758 4.985957 13 H 5.386564 3.887916 3.406382 4.671646 4.308689 14 H 4.694490 3.405567 3.886094 5.361487 2.484216 15 O 1.432286 2.393712 2.900234 2.716201 3.791893 16 H 1.108696 2.196708 3.444749 3.892847 2.477225 17 H 3.895868 3.432771 2.178754 1.102980 5.556569 18 S 2.717863 3.002182 2.644773 1.845913 4.875640 19 O 3.663079 4.255970 3.852221 2.648715 6.151426 6 7 8 9 10 6 H 0.000000 7 C 3.285744 0.000000 8 C 4.205715 2.808499 0.000000 9 H 2.446358 4.186536 3.267755 0.000000 10 C 4.865088 2.425407 1.397146 4.478977 0.000000 11 C 4.499481 1.398519 2.425399 4.845758 1.398841 12 H 4.960918 3.896611 1.088133 3.503877 2.158859 13 H 5.940437 3.411189 2.156684 5.383815 1.089550 14 H 5.403587 2.157964 3.410298 5.920595 2.159157 15 O 2.079546 3.489220 4.187406 2.994588 4.882257 16 H 1.803294 2.702046 4.618120 3.926751 4.867282 17 H 3.909922 4.601815 2.682549 1.749388 4.070186 18 S 3.098464 4.235818 3.735450 2.470254 4.769763 19 O 3.695345 5.570111 4.954262 2.835021 6.108821 11 12 13 14 15 11 C 0.000000 12 H 3.411066 0.000000 13 H 2.159381 2.483950 0.000000 14 H 1.088817 4.307753 2.485002 0.000000 15 O 4.601900 4.888021 5.924134 5.509788 0.000000 16 H 4.088086 5.569840 5.937468 4.779943 1.993796 17 H 4.851568 2.457681 4.763754 5.921863 3.694205 18 S 4.974763 4.086036 5.684585 5.987318 1.703202 19 O 6.368695 5.131382 7.001481 7.400204 2.587014 16 17 18 19 16 H 0.000000 17 H 4.986804 0.000000 18 S 3.582868 2.444417 0.000000 19 O 4.480646 2.968782 1.457916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700183 0.7233330 0.5948443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7377721293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752833760044E-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 -0.000018736 -0.000220596 -0.000575532 2 6 -0.000005328 -0.000215140 -0.000771838 3 6 -0.000138360 -0.000275378 -0.000960664 4 6 -0.000126508 -0.000576604 -0.001143846 5 1 0.000001353 -0.000002029 -0.000004304 6 1 -0.000033448 -0.000015821 -0.000042434 7 6 -0.000179229 -0.000040673 -0.000029560 8 6 -0.000580457 -0.000017420 -0.000189556 9 1 -0.000044944 -0.000125169 -0.000089856 10 6 -0.000871065 0.000154733 0.000972221 11 6 -0.000667700 0.000225708 0.000979470 12 1 -0.000059821 -0.000002920 -0.000027518 13 1 -0.000084582 0.000042701 0.000164288 14 1 -0.000053239 0.000030782 0.000160675 15 8 0.000428652 -0.000107048 -0.000183670 16 1 0.000001204 -0.000020220 -0.000055266 17 1 -0.000025741 -0.000030256 -0.000164623 18 16 0.002031338 0.000194251 0.000135776 19 8 0.000426612 0.001001101 0.001826236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031338 RMS 0.000535587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009661281 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52931 # 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 0.274865 1.688252 0.559413 2 6 0 -0.873594 0.747520 0.319199 3 6 0 -0.622825 -0.636233 0.441879 4 6 0 0.751367 -1.060347 0.794265 5 1 0 -2.324297 2.259967 -0.208967 6 1 0 0.628791 1.666934 1.607801 7 6 0 -2.127133 1.193264 -0.108893 8 6 0 -1.631728 -1.559647 0.138879 9 1 0 1.045975 -0.747691 1.814311 10 6 0 -2.875484 -1.105057 -0.306665 11 6 0 -3.123293 0.266037 -0.430822 12 1 0 -1.445303 -2.626951 0.239674 13 1 0 -3.654496 -1.822898 -0.561498 14 1 0 -4.093042 0.613119 -0.783826 15 8 0 1.357809 1.346177 -0.312728 16 1 0 0.056007 2.737071 0.274026 17 1 0 0.903172 -2.152897 0.781878 18 16 0 1.837363 -0.279129 -0.477086 19 8 0 3.202535 -0.433837 0.011272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503874 0.000000 3 C 2.494573 1.411634 0.000000 4 C 2.799465 2.476806 1.480693 0.000000 5 H 2.770002 2.161248 3.421489 4.635803 0.000000 6 H 1.106723 2.182424 2.868884 2.848671 3.517536 7 C 2.541898 1.397609 2.431738 3.765663 1.089378 8 C 3.789564 2.435222 1.400852 2.521502 3.897448 9 H 2.846611 2.855829 2.163535 1.106815 4.949585 10 C 4.298531 2.798448 2.419625 3.790527 3.411266 11 C 3.814544 2.419815 2.797863 4.274707 2.159484 12 H 4.656413 3.423482 2.163403 2.754483 4.985567 13 H 5.387439 3.887942 3.406753 4.672388 4.308538 14 H 4.694552 3.405815 3.886597 5.362757 2.484156 15 O 1.431926 2.395178 2.902119 2.717455 3.795218 16 H 1.108768 2.196477 3.445021 3.895453 2.475229 17 H 3.898549 3.432694 2.178196 1.103116 5.556231 18 S 2.717778 3.006221 2.650386 1.845541 4.882449 19 O 3.657180 4.255026 3.854836 2.648361 6.152313 6 7 8 9 10 6 H 0.000000 7 C 3.281237 0.000000 8 C 4.204581 2.808084 0.000000 9 H 2.459086 4.187437 3.261355 0.000000 10 C 4.860972 2.425164 1.397173 4.472593 0.000000 11 C 4.494066 1.398472 2.425376 4.842629 1.398829 12 H 4.960955 3.896207 1.088141 3.495362 2.158719 13 H 5.935599 3.411000 2.156715 5.375403 1.089539 14 H 5.396861 2.157985 3.410332 5.917061 2.159226 15 O 2.079131 3.494245 4.193458 3.000970 4.891764 16 H 1.803394 2.701124 4.618279 3.936506 4.867524 17 H 3.917722 4.601414 2.681624 1.749547 4.069538 18 S 3.097510 4.245084 3.748830 2.469078 4.787706 19 O 3.685960 5.573801 4.965262 2.828463 6.123229 11 12 13 14 15 11 C 0.000000 12 H 3.410952 0.000000 13 H 2.159376 2.483730 0.000000 14 H 1.088802 4.307682 2.485142 0.000000 15 O 4.610957 4.893703 5.935328 5.520062 0.000000 16 H 4.087881 5.570264 5.937950 4.779627 1.993377 17 H 4.851217 2.456429 4.762971 5.921522 3.694371 18 S 4.990737 4.099013 5.705336 6.004990 1.702529 19 O 6.379762 5.144347 7.019717 7.413079 2.583881 16 17 18 19 16 H 0.000000 17 H 4.988727 0.000000 18 S 3.582578 2.443095 0.000000 19 O 4.474855 2.972553 1.458123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797425 0.7208409 0.5926384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521413446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755627368034E-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 -0.000017216 -0.000202295 -0.000532506 2 6 -0.000027252 -0.000183938 -0.000658062 3 6 -0.000126308 -0.000236839 -0.000874296 4 6 -0.000103941 -0.000520380 -0.001096046 5 1 -0.000002155 -0.000000831 0.000005496 6 1 -0.000022506 -0.000016372 -0.000040047 7 6 -0.000185428 -0.000028508 0.000042325 8 6 -0.000515727 -0.000005648 -0.000185076 9 1 -0.000039264 -0.000118734 -0.000090312 10 6 -0.000762829 0.000144099 0.000868481 11 6 -0.000601293 0.000209164 0.000910993 12 1 -0.000052694 -0.000001673 -0.000027686 13 1 -0.000072637 0.000038410 0.000144935 14 1 -0.000046776 0.000027691 0.000147105 15 8 0.000278248 -0.000126623 -0.000333282 16 1 0.000000652 -0.000017464 -0.000048468 17 1 -0.000023309 -0.000022221 -0.000159038 18 16 0.001976092 0.000239291 0.000119742 19 8 0.000344341 0.000822870 0.001805743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976092 RMS 0.000502445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193699 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79844 # 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 0.274686 1.685895 0.553075 2 6 0 -0.873647 0.745378 0.311830 3 6 0 -0.623995 -0.638715 0.431672 4 6 0 0.749967 -1.066398 0.781018 5 1 0 -2.324792 2.260443 -0.207523 6 1 0 0.626239 1.664572 1.602341 7 6 0 -2.129293 1.193377 -0.107941 8 6 0 -1.637376 -1.560025 0.136707 9 1 0 1.041490 -0.763543 1.805148 10 6 0 -2.884595 -1.103184 -0.296713 11 6 0 -3.130510 0.268325 -0.420049 12 1 0 -1.452187 -2.627724 0.235660 13 1 0 -3.667764 -1.819549 -0.542757 14 1 0 -4.102707 0.617323 -0.764275 15 8 0 1.359793 1.344941 -0.316369 16 1 0 0.055955 2.734714 0.267373 17 1 0 0.900036 -2.159189 0.759394 18 16 0 1.845998 -0.277933 -0.476768 19 8 0 3.206053 -0.426902 0.028029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503808 0.000000 3 C 2.495231 1.411525 0.000000 4 C 2.802315 2.477659 1.480787 0.000000 5 H 2.768737 2.161244 3.421462 4.636727 0.000000 6 H 1.106798 2.181741 2.870311 2.854484 3.512728 7 C 2.541383 1.397697 2.431803 3.766560 1.089388 8 C 3.790163 2.434919 1.400984 2.521549 3.897052 9 H 2.855770 2.859124 2.162374 1.107045 4.952495 10 C 4.299088 2.798468 2.420039 3.791161 3.411059 11 C 3.814686 2.420053 2.798350 4.275763 2.159371 12 H 4.657268 3.423204 2.163441 2.754022 4.985181 13 H 5.388125 3.887964 3.407111 4.672897 4.308398 14 H 4.694553 3.406058 3.887076 5.363889 2.484109 15 O 1.431657 2.396323 2.903425 2.718585 3.798179 16 H 1.108824 2.196268 3.445193 3.897941 2.473544 17 H 3.901064 3.432605 2.177594 1.103259 5.555862 18 S 2.717761 3.010901 2.656369 1.845261 4.889923 19 O 3.651370 4.254261 3.857080 2.647320 6.153663 6 7 8 9 10 6 H 0.000000 7 C 3.277201 0.000000 8 C 4.203577 2.807678 0.000000 9 H 2.471702 4.188474 3.254904 0.000000 10 C 4.857246 2.424936 1.397180 4.466243 0.000000 11 C 4.489179 1.398417 2.425343 4.839611 1.398829 12 H 4.960995 3.895811 1.088149 3.486673 2.158572 13 H 5.931189 3.410819 2.156733 5.367018 1.089527 14 H 5.390783 2.158003 3.410348 5.913670 2.159296 15 O 2.078873 3.498591 4.198467 3.007966 4.899851 16 H 1.803488 2.700349 4.618357 3.946370 4.867699 17 H 3.925134 4.600957 2.680522 1.749696 4.068653 18 S 3.095777 4.254848 3.762181 2.467831 4.805411 19 O 3.675346 5.577608 4.975398 2.820782 6.136677 11 12 13 14 15 11 C 0.000000 12 H 3.410838 0.000000 13 H 2.159379 2.483517 0.000000 14 H 1.088788 4.307604 2.485275 0.000000 15 O 4.618731 4.898371 5.944879 5.528921 0.000000 16 H 4.087687 5.570569 5.938325 4.779342 1.993042 17 H 4.850692 2.454949 4.761906 5.920982 3.694263 18 S 5.006720 4.111824 5.725601 6.022561 1.701718 19 O 6.390316 5.156154 7.036663 7.425371 2.581998 16 17 18 19 16 H 0.000000 17 H 4.990476 0.000000 18 S 3.582464 2.441734 0.000000 19 O 4.469477 2.975471 1.458342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891302 0.7184362 0.5905228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710212426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758228377972E-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 -0.000009208 -0.000185427 -0.000498984 2 6 -0.000038791 -0.000158100 -0.000561906 3 6 -0.000113120 -0.000204818 -0.000797338 4 6 -0.000086188 -0.000474802 -0.001039988 5 1 -0.000004269 0.000000163 0.000014016 6 1 -0.000013152 -0.000016137 -0.000038521 7 6 -0.000182548 -0.000017416 0.000104498 8 6 -0.000456023 0.000002471 -0.000189720 9 1 -0.000034649 -0.000112362 -0.000089332 10 6 -0.000666302 0.000135526 0.000771870 11 6 -0.000540406 0.000195734 0.000854491 12 1 -0.000046257 -0.000000747 -0.000029146 13 1 -0.000062644 0.000034383 0.000127087 14 1 -0.000040847 0.000025079 0.000136322 15 8 0.000165578 -0.000146909 -0.000452620 16 1 0.000000721 -0.000015307 -0.000043419 17 1 -0.000021445 -0.000015852 -0.000151880 18 16 0.001889373 0.000246197 0.000113456 19 8 0.000260176 0.000708322 0.001771114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889373 RMS 0.000472694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06761 # 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 0.274644 1.683584 0.546695 2 6 0 -0.873806 0.743402 0.305117 3 6 0 -0.625107 -0.641022 0.421703 4 6 0 0.748666 -1.072316 0.767631 5 1 0 -2.325645 2.261024 -0.204769 6 1 0 0.624824 1.662102 1.596474 7 6 0 -2.131578 1.193595 -0.106190 8 6 0 -1.642676 -1.560311 0.134283 9 1 0 1.037349 -0.779510 1.795729 10 6 0 -2.893142 -1.101293 -0.287287 11 6 0 -3.137432 0.270644 -0.409206 12 1 0 -1.458568 -2.628401 0.231095 13 1 0 -3.680105 -1.816222 -0.525208 14 1 0 -4.111960 0.621499 -0.744804 15 8 0 1.360916 1.343440 -0.321288 16 1 0 0.055982 2.732448 0.260941 17 1 0 0.896983 -2.165264 0.736524 18 16 0 1.854736 -0.276688 -0.476462 19 8 0 3.209081 -0.420392 0.045573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503742 0.000000 3 C 2.495790 1.411408 0.000000 4 C 2.805083 2.478541 1.480856 0.000000 5 H 2.767605 2.161249 3.421427 4.637683 0.000000 6 H 1.106854 2.181171 2.871723 2.859958 3.508340 7 C 2.540916 1.397797 2.431860 3.767456 1.089396 8 C 3.790653 2.434633 1.401124 2.521466 3.896666 9 H 2.865072 2.862464 2.161224 1.107275 4.955459 10 C 4.299527 2.798492 2.420434 3.791631 3.410870 11 C 3.814762 2.420281 2.798807 4.276710 2.159260 12 H 4.657987 3.422934 2.163484 2.753390 4.984804 13 H 5.388660 3.887985 3.407455 4.673205 4.308268 14 H 4.694495 3.406293 3.887524 5.364901 2.484069 15 O 1.431460 2.397168 2.904206 2.719645 3.800825 16 H 1.108866 2.196079 3.445290 3.900356 2.472099 17 H 3.903456 3.432512 2.176967 1.103404 5.555482 18 S 2.717757 3.016022 2.662529 1.845042 4.897895 19 O 3.645375 4.253439 3.858905 2.645754 6.155149 6 7 8 9 10 6 H 0.000000 7 C 3.273578 0.000000 8 C 4.202797 2.807286 0.000000 9 H 2.484220 4.189575 3.248475 0.000000 10 C 4.853967 2.424724 1.397170 4.459962 0.000000 11 C 4.484805 1.398356 2.425299 4.836669 1.398840 12 H 4.961169 3.895428 1.088156 3.477942 2.158421 13 H 5.927283 3.410647 2.156742 5.358721 1.089514 14 H 5.385310 2.158016 3.410346 5.910374 2.159364 15 O 2.078747 3.502319 4.202485 3.015522 4.906616 16 H 1.803572 2.699680 4.618361 3.956325 4.867798 17 H 3.932215 4.600465 2.679278 1.749838 4.067588 18 S 3.093324 4.264919 3.775260 2.466537 4.822666 19 O 3.663395 5.581275 4.984660 2.812194 6.149110 11 12 13 14 15 11 C 0.000000 12 H 3.410724 0.000000 13 H 2.159389 2.483315 0.000000 14 H 1.088774 4.307519 2.485399 0.000000 15 O 4.625338 4.902055 5.952893 5.536509 0.000000 16 H 4.087477 5.570768 5.938584 4.779055 1.992784 17 H 4.850036 2.453278 4.760623 5.920295 3.693941 18 S 5.022533 4.124218 5.745172 6.039885 1.700808 19 O 6.400202 5.166883 7.052306 7.436927 2.580969 16 17 18 19 16 H 0.000000 17 H 4.992098 0.000000 18 S 3.582482 2.440358 0.000000 19 O 4.464170 2.977883 1.458569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981702 0.7161474 0.5885200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4959838513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760661549412E-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 0.000001743 -0.000170641 -0.000471696 2 6 -0.000044050 -0.000136780 -0.000479976 3 6 -0.000100049 -0.000178202 -0.000728610 4 6 -0.000071993 -0.000436976 -0.000979605 5 1 -0.000005377 0.000000931 0.000021308 6 1 -0.000005275 -0.000015476 -0.000037615 7 6 -0.000174149 -0.000007448 0.000157293 8 6 -0.000402760 0.000008262 -0.000199010 9 1 -0.000030927 -0.000106111 -0.000087306 10 6 -0.000581503 0.000129035 0.000683109 11 6 -0.000485289 0.000184855 0.000805893 12 1 -0.000040670 0.000000033 -0.000031211 13 1 -0.000054295 0.000030761 0.000110882 14 1 -0.000035403 0.000022863 0.000127416 15 8 0.000079519 -0.000168020 -0.000546266 16 1 0.000001156 -0.000013654 -0.000039600 17 1 -0.000019963 -0.000010842 -0.000143829 18 16 0.001788263 0.000229640 0.000115171 19 8 0.000181023 0.000637769 0.001723652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788263 RMS 0.000445598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011443062 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33680 # 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 0.274777 1.681315 0.540251 2 6 0 -0.874019 0.741570 0.299025 3 6 0 -0.626150 -0.643179 0.411984 4 6 0 0.747449 -1.078126 0.754235 5 1 0 -2.326755 2.261714 -0.200745 6 1 0 0.624500 1.659590 1.590217 7 6 0 -2.133923 1.193918 -0.103667 8 6 0 -1.647623 -1.560518 0.131551 9 1 0 1.033492 -0.795521 1.786168 10 6 0 -2.901132 -1.099373 -0.278427 11 6 0 -3.144044 0.273009 -0.398287 12 1 0 -1.464458 -2.628999 0.225886 13 1 0 -3.691554 -1.812902 -0.508907 14 1 0 -4.120799 0.625679 -0.725355 15 8 0 1.361295 1.341642 -0.327381 16 1 0 0.056130 2.730254 0.254639 17 1 0 0.893985 -2.171144 0.713502 18 16 0 1.863468 -0.275489 -0.476136 19 8 0 3.211590 -0.414041 0.063745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503677 0.000000 3 C 2.496276 1.411286 0.000000 4 C 2.807797 2.479449 1.480908 0.000000 5 H 2.766569 2.161261 3.421387 4.638668 0.000000 6 H 1.106891 2.180710 2.873170 2.865147 3.504283 7 C 2.540477 1.397904 2.431912 3.768353 1.089402 8 C 3.791060 2.434362 1.401271 2.521271 3.896292 9 H 2.874487 2.865806 2.160093 1.107507 4.958403 10 C 4.299868 2.798519 2.420810 3.791963 3.410696 11 C 3.814776 2.420497 2.799237 4.277568 2.159150 12 H 4.658602 3.422674 2.163533 2.752616 4.984440 13 H 5.389070 3.888005 3.407784 4.673347 4.308148 14 H 4.694382 3.406518 3.887944 5.365816 2.484033 15 O 1.431322 2.397728 2.904499 2.720658 3.803193 16 H 1.108897 2.195908 3.445332 3.902727 2.470838 17 H 3.905749 3.432424 2.176328 1.103549 5.555109 18 S 2.717731 3.021444 2.668736 1.844868 4.906242 19 O 3.639017 4.252411 3.860314 2.643819 6.156531 6 7 8 9 10 6 H 0.000000 7 C 3.270319 0.000000 8 C 4.202302 2.806907 0.000000 9 H 2.496646 4.190687 3.242122 0.000000 10 C 4.851164 2.424528 1.397147 4.453779 0.000000 11 C 4.480924 1.398291 2.425247 4.833778 1.398859 12 H 4.961566 3.895058 1.088164 3.469276 2.158267 13 H 5.923921 3.410484 2.156742 5.350560 1.089501 14 H 5.380401 2.158025 3.410329 5.907138 2.159430 15 O 2.078736 3.505484 4.205560 3.023576 4.912152 16 H 1.803645 2.699082 4.618295 3.966346 4.867813 17 H 3.939007 4.599960 2.677929 1.749976 4.066391 18 S 3.090209 4.275164 3.787921 2.465220 4.839348 19 O 3.650082 5.584628 4.993091 2.802923 6.160530 11 12 13 14 15 11 C 0.000000 12 H 3.410609 0.000000 13 H 2.159405 2.483121 0.000000 14 H 1.088761 4.307428 2.485514 0.000000 15 O 4.630883 4.904791 5.959479 5.542954 0.000000 16 H 4.087233 5.570871 5.938721 4.778740 1.992598 17 H 4.849293 2.451460 4.759180 5.919510 3.693438 18 S 5.038064 4.136053 5.763938 6.056870 1.699830 19 O 6.409337 5.176655 7.066693 7.447660 2.580503 16 17 18 19 16 H 0.000000 17 H 4.993622 0.000000 18 S 3.582597 2.438984 0.000000 19 O 4.458695 2.980082 1.458801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068649 0.7139872 0.5866416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278112074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762946214325E-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 0.000013597 -0.000157968 -0.000448543 2 6 -0.000045465 -0.000119204 -0.000409868 3 6 -0.000087711 -0.000155939 -0.000667098 4 6 -0.000060446 -0.000404917 -0.000918071 5 1 -0.000005767 0.000001451 0.000027426 6 1 0.000001254 -0.000014602 -0.000037137 7 6 -0.000162580 0.000001286 0.000201211 8 6 -0.000356186 0.000012521 -0.000209801 9 1 -0.000027916 -0.000100055 -0.000084599 10 6 -0.000507687 0.000124164 0.000602597 11 6 -0.000435662 0.000175745 0.000762630 12 1 -0.000035920 0.000000756 -0.000033410 13 1 -0.000047310 0.000027587 0.000096356 14 1 -0.000030439 0.000020945 0.000119771 15 8 0.000013053 -0.000189062 -0.000617893 16 1 0.000001789 -0.000012399 -0.000036639 17 1 -0.000018728 -0.000006903 -0.000135426 18 16 0.001682565 0.000200541 0.000122257 19 8 0.000109559 0.000596053 0.001666236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682565 RMS 0.000420800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60599 # 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 0.275104 1.679084 0.533734 2 6 0 -0.874249 0.739864 0.293517 3 6 0 -0.627120 -0.645208 0.402519 4 6 0 0.746303 -1.083849 0.740926 5 1 0 -2.328037 2.262514 -0.195517 6 1 0 0.625202 1.657083 1.583593 7 6 0 -2.136276 1.194343 -0.100416 8 6 0 -1.652230 -1.560651 0.128488 9 1 0 1.029869 -0.811522 1.776547 10 6 0 -2.908587 -1.097418 -0.270148 11 6 0 -3.150337 0.275428 -0.387298 12 1 0 -1.469890 -2.629527 0.219993 13 1 0 -3.702163 -1.809577 -0.493865 14 1 0 -4.129226 0.629883 -0.705907 15 8 0 1.361030 1.339529 -0.334535 16 1 0 0.056425 2.728113 0.248398 17 1 0 0.891025 -2.176848 0.690500 18 16 0 1.872126 -0.274402 -0.475763 19 8 0 3.213574 -0.407660 0.082399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503613 0.000000 3 C 2.496710 1.411163 0.000000 4 C 2.810473 2.480382 1.480951 0.000000 5 H 2.765599 2.161276 3.421347 4.639681 0.000000 6 H 1.106913 2.180353 2.874681 2.870098 3.500485 7 C 2.540054 1.398015 2.431963 3.769254 1.089406 8 C 3.791402 2.434103 1.401421 2.520988 3.895932 9 H 2.883986 2.869119 2.158987 1.107738 4.961276 10 C 4.300126 2.798545 2.421171 3.792186 3.410535 11 C 3.814735 2.420700 2.799645 4.278356 2.159044 12 H 4.659138 3.422424 2.163584 2.751727 4.984087 13 H 5.389376 3.888023 3.408101 4.673354 4.308035 14 H 4.694216 3.406732 3.888344 5.366655 2.484002 15 O 1.431232 2.398024 2.904336 2.721630 3.805317 16 H 1.108918 2.195752 3.445328 3.905070 2.469717 17 H 3.907960 3.432346 2.175688 1.103691 5.554757 18 S 2.717660 3.027062 2.674903 1.844726 4.914860 19 O 3.632191 4.251080 3.861326 2.641651 6.157639 6 7 8 9 10 6 H 0.000000 7 C 3.267380 0.000000 8 C 4.202124 2.806544 0.000000 9 H 2.508983 4.191772 3.235885 0.000000 10 C 4.848845 2.424343 1.397115 4.447712 0.000000 11 C 4.477508 1.398223 2.425190 4.830923 1.398883 12 H 4.962242 3.894703 1.088171 3.460751 2.158112 13 H 5.921120 3.410329 2.156737 5.342567 1.089488 14 H 5.376015 2.158028 3.410303 5.903939 2.159494 15 O 2.078822 3.508139 4.207751 3.032054 4.916552 16 H 1.803707 2.698530 4.618158 3.976412 4.867739 17 H 3.945543 4.599459 2.676510 1.750112 4.065104 18 S 3.086487 4.285485 3.800084 2.463898 4.855394 19 O 3.635439 5.587551 5.000757 2.793172 6.170974 11 12 13 14 15 11 C 0.000000 12 H 3.410494 0.000000 13 H 2.159425 2.482933 0.000000 14 H 1.088748 4.307332 2.485621 0.000000 15 O 4.635464 4.906629 5.964745 5.548372 0.000000 16 H 4.086943 5.570884 5.938736 4.778383 1.992479 17 H 4.848497 2.449533 4.757624 5.918667 3.692765 18 S 5.053244 4.147259 5.781850 6.073461 1.698805 19 O 6.417679 5.185602 7.079893 7.457523 2.580392 16 17 18 19 16 H 0.000000 17 H 4.995064 0.000000 18 S 3.582776 2.437628 0.000000 19 O 4.452889 2.982290 1.459036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152205 0.7119593 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 341.3667831329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765098143907E-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 0.000025177 -0.000147126 -0.000428237 2 6 -0.000044461 -0.000104693 -0.000349883 3 6 -0.000076423 -0.000137210 -0.000611938 4 6 -0.000050852 -0.000377263 -0.000857739 5 1 -0.000005655 0.000001724 0.000032434 6 1 0.000006562 -0.000013633 -0.000036943 7 6 -0.000149304 0.000008659 0.000236785 8 6 -0.000315883 0.000015719 -0.000220012 9 1 -0.000025450 -0.000094265 -0.000081499 10 6 -0.000443790 0.000120394 0.000530439 11 6 -0.000391063 0.000167668 0.000723112 12 1 -0.000031925 0.000001467 -0.000035432 13 1 -0.000041447 0.000024847 0.000083490 14 1 -0.000025938 0.000019235 0.000112996 15 8 -0.000038213 -0.000208883 -0.000670340 16 1 0.000002501 -0.000011444 -0.000034296 17 1 -0.000017655 -0.000003790 -0.000127066 18 16 0.001577642 0.000166423 0.000132276 19 8 0.000046178 0.000572170 0.001601853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601853 RMS 0.000398032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012815068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87520 # 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 0.275630 1.676886 0.527142 2 6 0 -0.874469 0.738265 0.288552 3 6 0 -0.628013 -0.647130 0.393308 4 6 0 0.745220 -1.089502 0.727768 5 1 0 -2.329422 2.263417 -0.189168 6 1 0 0.626849 1.654619 1.576629 7 6 0 -2.138598 1.194862 -0.096489 8 6 0 -1.656518 -1.560719 0.125091 9 1 0 1.026440 -0.827478 1.766926 10 6 0 -2.915539 -1.095424 -0.262444 11 6 0 -3.156313 0.277902 -0.376252 12 1 0 -1.474907 -2.629993 0.213419 13 1 0 -3.711995 -1.806241 -0.480052 14 1 0 -4.137245 0.634121 -0.686456 15 8 0 1.360211 1.337091 -0.342632 16 1 0 0.056882 2.726011 0.242166 17 1 0 0.888091 -2.182393 0.667633 18 16 0 1.880661 -0.273463 -0.475326 19 8 0 3.215038 -0.401122 0.101406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503550 0.000000 3 C 2.497105 1.411040 0.000000 4 C 2.813125 2.481338 1.480988 0.000000 5 H 2.764672 2.161295 3.421309 4.640718 0.000000 6 H 1.106921 2.180093 2.876278 2.874852 3.496887 7 C 2.539637 1.398127 2.432016 3.770162 1.089410 8 C 3.791692 2.433854 1.401573 2.520637 3.895584 9 H 2.893548 2.872385 2.157907 1.107967 4.964045 10 C 4.300315 2.798567 2.421519 3.792323 3.410384 11 C 3.814644 2.420890 2.800038 4.279091 2.158939 12 H 4.659614 3.422182 2.163639 2.750751 4.983747 13 H 5.389598 3.888034 3.408407 4.673255 4.307927 14 H 4.694001 3.406933 3.888728 5.367437 2.483974 15 O 1.431182 2.398079 2.903752 2.722559 3.807233 16 H 1.108930 2.195610 3.445288 3.907398 2.468702 17 H 3.910100 3.432282 2.175053 1.103829 5.554433 18 S 2.717523 3.032796 2.680970 1.844609 4.923662 19 O 3.624844 4.249388 3.861964 2.639355 6.158347 6 7 8 9 10 6 H 0.000000 7 C 3.264720 0.000000 8 C 4.202276 2.806194 0.000000 9 H 2.521247 4.192807 3.229788 0.000000 10 C 4.847003 2.424167 1.397074 4.441771 0.000000 11 C 4.474529 1.398151 2.425131 4.828095 1.398910 12 H 4.963226 3.894360 1.088178 3.452416 2.157955 13 H 5.918873 3.410178 2.156725 5.334759 1.089475 14 H 5.372110 2.158028 3.410269 5.900763 2.159555 15 O 2.078991 3.510339 4.209124 3.040887 4.919919 16 H 1.803756 2.698006 4.617954 3.986504 4.867575 17 H 3.951857 4.598976 2.675045 1.750251 4.063760 18 S 3.082218 4.295805 3.811714 2.462584 4.870778 19 O 3.619541 5.589968 5.007722 2.783109 6.180487 11 12 13 14 15 11 C 0.000000 12 H 3.410380 0.000000 13 H 2.159446 2.482747 0.000000 14 H 1.088736 4.307233 2.485720 0.000000 15 O 4.639181 4.907631 5.968810 5.552874 0.000000 16 H 4.086600 5.570815 5.938631 4.777976 1.992424 17 H 4.847675 2.447533 4.755993 5.917796 3.691924 18 S 5.068030 4.157817 5.798899 6.089621 1.697752 19 O 6.425212 5.193842 7.091984 7.466494 2.580492 16 17 18 19 16 H 0.000000 17 H 4.996435 0.000000 18 S 3.582989 2.436301 0.000000 19 O 4.446653 2.984664 1.459273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232436 0.7100626 0.5832710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128634532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767130321867E-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 0.000035771 -0.000137735 -0.000409964 2 6 -0.000041891 -0.000092643 -0.000298757 3 6 -0.000066271 -0.000121405 -0.000562490 4 6 -0.000042781 -0.000353065 -0.000800079 5 1 -0.000005200 0.000001769 0.000036387 6 1 0.000010766 -0.000012622 -0.000036914 7 6 -0.000135228 0.000014585 0.000264596 8 6 -0.000281165 0.000018129 -0.000228358 9 1 -0.000023398 -0.000088811 -0.000078238 10 6 -0.000388677 0.000117288 0.000466527 11 6 -0.000350995 0.000160048 0.000686349 12 1 -0.000028584 0.000002182 -0.000037081 13 1 -0.000036502 0.000022508 0.000072221 14 1 -0.000021871 0.000017668 0.000106840 15 8 -0.000077112 -0.000226454 -0.000705910 16 1 0.000003211 -0.000010713 -0.000032413 17 1 -0.000016687 -0.000001294 -0.000119008 18 16 0.001476081 0.000132141 0.000143245 19 8 -0.000009469 0.000558424 0.001533048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533048 RMS 0.000377005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013515847 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14442 # 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 0.276350 1.674717 0.520473 2 6 0 -0.874659 0.736756 0.284083 3 6 0 -0.628831 -0.648960 0.384345 4 6 0 0.744194 -1.095098 0.714796 5 1 0 -2.330852 2.264413 -0.181800 6 1 0 0.629346 1.652226 1.569356 7 6 0 -2.140857 1.195465 -0.091949 8 6 0 -1.660513 -1.560726 0.121376 9 1 0 1.023172 -0.843370 1.757341 10 6 0 -2.922024 -1.093392 -0.255289 11 6 0 -3.161976 0.280429 -0.365165 12 1 0 -1.479557 -2.630402 0.206203 13 1 0 -3.721117 -1.802888 -0.467406 14 1 0 -4.144865 0.638394 -0.667011 15 8 0 1.358924 1.334335 -0.351545 16 1 0 0.057504 2.723934 0.235898 17 1 0 0.885178 -2.187790 0.644968 18 16 0 1.889045 -0.272686 -0.474815 19 8 0 3.215989 -0.394351 0.120659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503488 0.000000 3 C 2.497471 1.410919 0.000000 4 C 2.815762 2.482315 1.481025 0.000000 5 H 2.763771 2.161314 3.421277 4.641778 0.000000 6 H 1.106918 2.179919 2.877971 2.879453 3.493435 7 C 2.539219 1.398238 2.432074 3.771079 1.089413 8 C 3.791940 2.433611 1.401727 2.520233 3.895248 9 H 2.903162 2.875596 2.156856 1.108194 4.966694 10 C 4.300445 2.798582 2.421856 3.792390 3.410240 11 C 3.814509 2.421068 2.800420 4.279784 2.158837 12 H 4.660046 3.421946 2.163696 2.749708 4.983418 13 H 5.389749 3.888040 3.408705 4.673070 4.307824 14 H 4.693743 3.407124 3.889103 5.368173 2.483950 15 O 1.431168 2.397919 2.902785 2.723439 3.808976 16 H 1.108933 2.195479 3.445215 3.909718 2.467767 17 H 3.912178 3.432235 2.174430 1.103960 5.554143 18 S 2.717308 3.038579 2.686901 1.844511 4.932571 19 O 3.616957 4.247295 3.862253 2.637009 6.158567 6 7 8 9 10 6 H 0.000000 7 C 3.262298 0.000000 8 C 4.202757 2.805856 0.000000 9 H 2.533463 4.193781 3.223840 0.000000 10 C 4.845614 2.423998 1.397028 4.435962 0.000000 11 C 4.471948 1.398078 2.425071 4.825289 1.398940 12 H 4.964530 3.894030 1.088185 3.444294 2.157796 13 H 5.917157 3.410032 2.156710 5.327143 1.089463 14 H 5.368639 2.158025 3.410233 5.897602 2.159614 15 O 2.079230 3.512142 4.209755 3.050005 4.922361 16 H 1.803794 2.697497 4.617685 3.996619 4.867322 17 H 3.957988 4.598516 2.673556 1.750395 4.062383 18 S 3.077461 4.306061 3.822807 2.461288 4.885502 19 O 3.602489 5.591826 5.014051 2.772868 6.189119 11 12 13 14 15 11 C 0.000000 12 H 3.410269 0.000000 13 H 2.159469 2.482563 0.000000 14 H 1.088724 4.307132 2.485812 0.000000 15 O 4.642137 4.907871 5.971802 5.556576 0.000000 16 H 4.086201 5.570669 5.938412 4.777513 1.992427 17 H 4.846847 2.445484 4.754312 5.916919 3.690913 18 S 5.082398 4.167744 5.815109 6.105331 1.696685 19 O 6.431935 5.201480 7.103045 7.474567 2.580703 16 17 18 19 16 H 0.000000 17 H 4.997741 0.000000 18 S 3.583209 2.435012 0.000000 19 O 4.439934 2.987307 1.459511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309400 0.7082927 0.5817756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658021064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769053248941E-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 0.000044977 -0.000129423 -0.000393193 2 6 -0.000038324 -0.000082599 -0.000255505 3 6 -0.000057248 -0.000108032 -0.000518110 4 6 -0.000035885 -0.000331634 -0.000745967 5 1 -0.000004514 0.000001615 0.000039350 6 1 0.000013978 -0.000011590 -0.000036945 7 6 -0.000120953 0.000019039 0.000285225 8 6 -0.000251335 0.000019938 -0.000234176 9 1 -0.000021671 -0.000083721 -0.000074995 10 6 -0.000341222 0.000114472 0.000410564 11 6 -0.000314961 0.000152534 0.000651703 12 1 -0.000025791 0.000002896 -0.000038262 13 1 -0.000032297 0.000020524 0.000062461 14 1 -0.000018200 0.000016197 0.000101148 15 8 -0.000105618 -0.000241033 -0.000726582 16 1 0.000003862 -0.000010142 -0.000030890 17 1 -0.000015793 0.000000765 -0.000111405 18 16 0.001379425 0.000100529 0.000154114 19 8 -0.000058429 0.000549665 0.001461465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461465 RMS 0.000357423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238471 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41365 # 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 0.277255 1.672576 0.513727 2 6 0 -0.874804 0.735322 0.280056 3 6 0 -0.629575 -0.650714 0.375615 4 6 0 0.743220 -1.100649 0.702025 5 1 0 -2.332278 2.265484 -0.173521 6 1 0 0.632587 1.649933 1.561805 7 6 0 -2.143029 1.196139 -0.086865 8 6 0 -1.664245 -1.560680 0.117373 9 1 0 1.020038 -0.859197 1.747810 10 6 0 -2.928082 -1.091324 -0.248645 11 6 0 -3.167335 0.283002 -0.354049 12 1 0 -1.483890 -2.630758 0.198401 13 1 0 -3.729603 -1.799520 -0.455836 14 1 0 -4.152095 0.642697 -0.647580 15 8 0 1.357250 1.331276 -0.361149 16 1 0 0.058286 2.721873 0.229555 17 1 0 0.882283 -2.193053 0.622527 18 16 0 1.897259 -0.272070 -0.474225 19 8 0 3.216439 -0.387307 0.140068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503425 0.000000 3 C 2.497817 1.410802 0.000000 4 C 2.818396 2.483314 1.481064 0.000000 5 H 2.762881 2.161334 3.421252 4.642857 0.000000 6 H 1.106906 2.179822 2.879770 2.883949 3.490084 7 C 2.538795 1.398349 2.432139 3.772005 1.089415 8 C 3.792158 2.433373 1.401880 2.519788 3.894922 9 H 2.912828 2.878753 2.155831 1.108420 4.969223 10 C 4.300528 2.798591 2.422184 3.792403 3.410101 11 C 3.814335 2.421236 2.800796 4.280447 2.158738 12 H 4.660445 3.421717 2.163755 2.748616 4.983099 13 H 5.389844 3.888038 3.408994 4.672816 4.307723 14 H 4.693446 3.407305 3.889472 5.368874 2.483930 15 O 1.431182 2.397575 2.901478 2.724266 3.810586 16 H 1.108930 2.195357 3.445117 3.912038 2.466893 17 H 3.914203 3.432203 2.173820 1.104086 5.553887 18 S 2.717004 3.044356 2.692673 1.844427 4.941517 19 O 3.608537 4.244780 3.862212 2.634665 6.158238 6 7 8 9 10 6 H 0.000000 7 C 3.260075 0.000000 8 C 4.203553 2.805530 0.000000 9 H 2.545673 4.194692 3.218040 0.000000 10 C 4.844645 2.423833 1.396979 4.430279 0.000000 11 C 4.469721 1.398002 2.425011 4.822502 1.398972 12 H 4.966151 3.893710 1.088191 3.436387 2.157637 13 H 5.915936 3.409887 2.156691 5.319714 1.089452 14 H 5.365547 2.158019 3.410194 5.894451 2.159672 15 O 2.079526 3.513609 4.209729 3.059345 4.923994 16 H 1.803821 2.696994 4.617354 4.006761 4.866985 17 H 3.963979 4.598084 2.672056 1.750546 4.060990 18 S 3.072280 4.316203 3.833381 2.460015 4.899590 19 O 3.584406 5.593094 5.019799 2.762551 6.196925 11 12 13 14 15 11 C 0.000000 12 H 3.410159 0.000000 13 H 2.159492 2.482379 0.000000 14 H 1.088712 4.307030 2.485898 0.000000 15 O 4.644437 4.907431 5.973853 5.559592 0.000000 16 H 4.085746 5.570452 5.938086 4.776992 1.992486 17 H 4.846025 2.443409 4.752602 5.916048 3.689730 18 S 5.096337 4.177081 5.830524 6.120583 1.695616 19 O 6.437859 5.208605 7.113153 7.481751 2.580955 16 17 18 19 16 H 0.000000 17 H 4.998990 0.000000 18 S 3.583409 2.433766 0.000000 19 O 4.432712 2.990279 1.459750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383158 0.7066434 0.5804003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252111291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770875135348E-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 0.000052585 -0.000121866 -0.000377544 2 6 -0.000034170 -0.000074246 -0.000219244 3 6 -0.000049294 -0.000096643 -0.000478225 4 6 -0.000029906 -0.000312430 -0.000695749 5 1 -0.000003684 0.000001294 0.000041405 6 1 0.000016300 -0.000010546 -0.000036933 7 6 -0.000106905 0.000022068 0.000299224 8 6 -0.000225768 0.000021285 -0.000237197 9 1 -0.000020200 -0.000078999 -0.000071894 10 6 -0.000300333 0.000111621 0.000362071 11 6 -0.000282487 0.000144979 0.000618755 12 1 -0.000023453 0.000003589 -0.000038942 13 1 -0.000028688 0.000018847 0.000054106 14 1 -0.000014890 0.000014796 0.000095816 15 8 -0.000125257 -0.000252122 -0.000734146 16 1 0.000004420 -0.000009676 -0.000029650 17 1 -0.000014952 0.000002536 -0.000104320 18 16 0.001287935 0.000073017 0.000164119 19 8 -0.000101253 0.000542496 0.001388349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388349 RMS 0.000338963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990443 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68288 # 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 0.278329 1.670463 0.506902 2 6 0 -0.874890 0.733947 0.276412 3 6 0 -0.630248 -0.652404 0.367100 4 6 0 0.742293 -1.106168 0.689448 5 1 0 -2.333662 2.266616 -0.164447 6 1 0 0.636464 1.647763 1.554003 7 6 0 -2.145097 1.196869 -0.081307 8 6 0 -1.667744 -1.560585 0.113113 9 1 0 1.017016 -0.874972 1.738336 10 6 0 -2.933758 -1.089225 -0.242460 11 6 0 -3.172404 0.285609 -0.342916 12 1 0 -1.487955 -2.631064 0.190082 13 1 0 -3.737524 -1.796137 -0.445232 14 1 0 -4.158954 0.647021 -0.628169 15 8 0 1.355268 1.327935 -0.371320 16 1 0 0.059217 2.719820 0.223099 17 1 0 0.879405 -2.198194 0.600304 18 16 0 1.905295 -0.271605 -0.473553 19 8 0 3.216397 -0.379975 0.159565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503363 0.000000 3 C 2.498153 1.410689 0.000000 4 C 2.821039 2.484331 1.481108 0.000000 5 H 2.761993 2.161353 3.421233 4.643954 0.000000 6 H 1.106886 2.179790 2.881678 2.888389 3.486789 7 C 2.538360 1.398458 2.432210 3.772938 1.089416 8 C 3.792353 2.433139 1.402034 2.519313 3.894606 9 H 2.922555 2.881866 2.154833 1.108643 4.971640 10 C 4.300572 2.798593 2.422505 3.792373 3.409966 11 C 3.814128 2.421394 2.801169 4.281083 2.158640 12 H 4.660823 3.421492 2.163814 2.747486 4.982789 13 H 5.389893 3.888030 3.409277 4.672507 4.307625 14 H 4.693113 3.407478 3.889837 5.369545 2.483912 15 O 1.431222 2.397078 2.899877 2.725037 3.812102 16 H 1.108921 2.195242 3.444996 3.914366 2.466061 17 H 3.916187 3.432188 2.173225 1.104205 5.553663 18 S 2.716604 3.050084 2.698275 1.844354 4.950441 19 O 3.599609 4.241828 3.861861 2.632360 6.157320 6 7 8 9 10 6 H 0.000000 7 C 3.258009 0.000000 8 C 4.204645 2.805213 0.000000 9 H 2.557927 4.195543 3.212374 0.000000 10 C 4.844055 2.423671 1.396927 4.424712 0.000000 11 C 4.467800 1.397925 2.424954 4.819730 1.399004 12 H 4.968078 3.893400 1.088198 3.428677 2.157478 13 H 5.915164 3.409744 2.156670 5.312454 1.089441 14 H 5.362779 2.158012 3.410155 5.891306 2.159728 15 O 2.079865 3.514803 4.209136 3.068854 4.924938 16 H 1.803837 2.696487 4.616965 4.016946 4.866566 17 H 3.969881 4.597680 2.670556 1.750705 4.059591 18 S 3.066740 4.326193 3.843469 2.458769 4.913078 19 O 3.565422 5.593753 5.025020 2.752238 6.203955 11 12 13 14 15 11 C 0.000000 12 H 3.410050 0.000000 13 H 2.159513 2.482195 0.000000 14 H 1.088701 4.306927 2.485979 0.000000 15 O 4.646189 4.906401 5.975101 5.562038 0.000000 16 H 4.085233 5.570170 5.937658 4.776414 1.992593 17 H 4.845214 2.441321 4.750877 5.915189 3.688372 18 S 5.109852 4.185882 5.845204 6.135381 1.694553 19 O 6.443002 5.215291 7.122381 7.488061 2.581201 16 17 18 19 16 H 0.000000 17 H 5.000186 0.000000 18 S 3.583567 2.432564 0.000000 19 O 4.424992 2.993610 1.459990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453777 0.7051074 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 341.1906071609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772602122831E-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 0.000058483 -0.000114815 -0.000362686 2 6 -0.000029777 -0.000067215 -0.000189178 3 6 -0.000042334 -0.000086957 -0.000442312 4 6 -0.000024673 -0.000295014 -0.000649400 5 1 -0.000002772 0.000000847 0.000042624 6 1 0.000017837 -0.000009491 -0.000036798 7 6 -0.000093283 0.000023781 0.000307248 8 6 -0.000203798 0.000022264 -0.000237390 9 1 -0.000018941 -0.000074632 -0.000069023 10 6 -0.000265074 0.000108595 0.000320440 11 6 -0.000253195 0.000137235 0.000587153 12 1 -0.000021493 0.000004247 -0.000039121 13 1 -0.000025559 0.000017421 0.000047027 14 1 -0.000011887 0.000013443 0.000090769 15 8 -0.000137275 -0.000259512 -0.000730316 16 1 0.000004859 -0.000009276 -0.000028631 17 1 -0.000014153 0.000004141 -0.000097760 18 16 0.001201690 0.000050147 0.000172986 19 8 -0.000138656 0.000534791 0.001314367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314367 RMS 0.000321339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015799055 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95213 # 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 0.279555 1.668378 0.499994 2 6 0 -0.874908 0.732620 0.273094 3 6 0 -0.630855 -0.654043 0.358774 4 6 0 0.741409 -1.111667 0.677047 5 1 0 -2.334971 2.267789 -0.154693 6 1 0 0.640865 1.645739 1.545979 7 6 0 -2.147046 1.197640 -0.075343 8 6 0 -1.671041 -1.560448 0.108634 9 1 0 1.014086 -0.890719 1.728906 10 6 0 -2.939093 -1.087099 -0.236677 11 6 0 -3.177200 0.288243 -0.331770 12 1 0 -1.491796 -2.631324 0.181320 13 1 0 -3.744953 -1.792741 -0.435472 14 1 0 -4.165461 0.651356 -0.608777 15 8 0 1.353054 1.324343 -0.381941 16 1 0 0.060282 2.717770 0.216495 17 1 0 0.876542 -2.203225 0.578265 18 16 0 1.913153 -0.271273 -0.472801 19 8 0 3.215876 -0.372360 0.179095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503300 0.000000 3 C 2.498485 1.410580 0.000000 4 C 2.823704 2.485368 1.481158 0.000000 5 H 2.761097 2.161372 3.421222 4.645065 0.000000 6 H 1.106861 2.179814 2.883700 2.892826 3.483508 7 C 2.537913 1.398566 2.432287 3.773879 1.089417 8 C 3.792532 2.432907 1.402186 2.518812 3.894296 9 H 2.932360 2.884947 2.153859 1.108864 4.973963 10 C 4.300585 2.798590 2.422821 3.792307 3.409832 11 C 3.813890 2.421544 2.801539 4.281700 2.158543 12 H 4.661188 3.421271 2.163874 2.746326 4.982485 13 H 5.389908 3.888016 3.409555 4.672152 4.307527 14 H 4.692747 3.407644 3.890200 5.370192 2.483896 15 O 1.431283 2.396461 2.898028 2.725749 3.813563 16 H 1.108908 2.195132 3.444856 3.916712 2.465259 17 H 3.918141 3.432185 2.172646 1.104318 5.553468 18 S 2.716103 3.055724 2.703703 1.844288 4.959293 19 O 3.590204 4.238435 3.861214 2.630118 6.155786 6 7 8 9 10 6 H 0.000000 7 C 3.256060 0.000000 8 C 4.206008 2.804903 0.000000 9 H 2.570288 4.196346 3.206825 0.000000 10 C 4.843797 2.423510 1.396873 4.419243 0.000000 11 C 4.466134 1.397847 2.424897 4.816971 1.399036 12 H 4.970293 3.893096 1.088204 3.421136 2.157318 13 H 5.914786 3.409601 2.156647 5.305340 1.089431 14 H 5.360274 2.158003 3.410116 5.888163 2.159783 15 O 2.080236 3.515787 4.208067 3.078486 4.925310 16 H 1.803844 2.695971 4.616520 4.027198 4.866071 17 H 3.975744 4.597301 2.669062 1.750876 4.058194 18 S 3.060903 4.336000 3.853113 2.457550 4.926014 19 O 3.545670 5.593798 5.029759 2.741987 6.210263 11 12 13 14 15 11 C 0.000000 12 H 3.409944 0.000000 13 H 2.159535 2.482010 0.000000 14 H 1.088689 4.306823 2.486055 0.000000 15 O 4.647496 4.904869 5.975680 5.564025 0.000000 16 H 4.084665 5.569829 5.937136 4.775776 1.992743 17 H 4.844419 2.439233 4.749145 5.914347 3.686841 18 S 5.122952 4.194209 5.859217 6.149738 1.693504 19 O 6.447387 5.221600 7.130801 7.493522 2.581408 16 17 18 19 16 H 0.000000 17 H 5.001335 0.000000 18 S 3.583663 2.431407 0.000000 19 O 4.416795 2.997314 1.460231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521329 0.7036765 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 341.1614529089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774238576327E-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 0.000062669 -0.000108087 -0.000348323 2 6 -0.000025390 -0.000061267 -0.000164528 3 6 -0.000036260 -0.000078649 -0.000409845 4 6 -0.000020051 -0.000279007 -0.000606672 5 1 -0.000001823 0.000000310 0.000043092 6 1 0.000018690 -0.000008433 -0.000036476 7 6 -0.000080277 0.000024315 0.000309921 8 6 -0.000184915 0.000022943 -0.000234899 9 1 -0.000017862 -0.000070586 -0.000066433 10 6 -0.000234547 0.000105237 0.000284987 11 6 -0.000226706 0.000129311 0.000556614 12 1 -0.000019840 0.000004855 -0.000038828 13 1 -0.000022814 0.000016193 0.000041085 14 1 -0.000009149 0.000012124 0.000085953 15 8 -0.000142801 -0.000263187 -0.000716743 16 1 0.000005168 -0.000008913 -0.000027771 17 1 -0.000013389 0.000005676 -0.000091690 18 16 0.001120443 0.000031914 0.000180628 19 8 -0.000171147 0.000525250 0.001239927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239927 RMS 0.000304304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016690250 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22138 # 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 0.280914 1.666323 0.492998 2 6 0 -0.874853 0.731328 0.270040 3 6 0 -0.631400 -0.655640 0.350612 4 6 0 0.740563 -1.117160 0.664793 5 1 0 -2.336180 2.268986 -0.144368 6 1 0 0.645685 1.643881 1.537755 7 6 0 -2.148868 1.198439 -0.069042 8 6 0 -1.674165 -1.560274 0.103972 9 1 0 1.011229 -0.906471 1.719504 10 6 0 -2.944130 -1.084953 -0.231233 11 6 0 -3.181739 0.290890 -0.320612 12 1 0 -1.495458 -2.631540 0.172188 13 1 0 -3.751959 -1.789333 -0.426426 14 1 0 -4.171635 0.655692 -0.589397 15 8 0 1.350678 1.320528 -0.392905 16 1 0 0.061463 2.715717 0.209711 17 1 0 0.873693 -2.208155 0.556360 18 16 0 1.920837 -0.271056 -0.471969 19 8 0 3.214888 -0.364475 0.198618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503238 0.000000 3 C 2.498820 1.410475 0.000000 4 C 2.826405 2.486424 1.481214 0.000000 5 H 2.760185 2.161390 3.421216 4.646189 0.000000 6 H 1.106832 2.179883 2.885836 2.897310 3.480203 7 C 2.537448 1.398672 2.432370 3.774827 1.089418 8 C 3.792704 2.432677 1.402338 2.518290 3.893992 9 H 2.942268 2.888015 2.152907 1.109083 4.976212 10 C 4.300574 2.798581 2.423133 3.792211 3.409700 11 C 3.813626 2.421689 2.801908 4.282299 2.158447 12 H 4.661550 3.421053 2.163934 2.745141 4.982186 13 H 5.389895 3.887999 3.409829 4.671759 4.307428 14 H 4.692350 3.407804 3.890562 5.370819 2.483881 15 O 1.431360 2.395754 2.895978 2.726405 3.815005 16 H 1.108891 2.195024 3.444701 3.919085 2.464474 17 H 3.920074 3.432194 2.172082 1.104424 5.553297 18 S 2.715501 3.061247 2.708959 1.844225 4.968032 19 O 3.580363 4.234603 3.860286 2.627953 6.153626 6 7 8 9 10 6 H 0.000000 7 C 3.254188 0.000000 8 C 4.207617 2.804598 0.000000 9 H 2.582817 4.197112 3.201365 0.000000 10 C 4.843823 2.423350 1.396819 4.413852 0.000000 11 C 4.464671 1.397768 2.424842 4.814221 1.399068 12 H 4.972775 3.892798 1.088210 3.413727 2.157158 13 H 5.914747 3.409458 2.156622 5.298341 1.089422 14 H 5.357972 2.157993 3.410077 5.885019 2.159837 15 O 2.080629 3.516619 4.206612 3.088206 4.925226 16 H 1.803843 2.695440 4.616025 4.037546 4.865502 17 H 3.981621 4.596943 2.667581 1.751057 4.056804 18 S 3.054830 4.345603 3.862361 2.456358 4.938450 19 O 3.525277 5.593229 5.034057 2.731843 6.215896 11 12 13 14 15 11 C 0.000000 12 H 3.409838 0.000000 13 H 2.159555 2.481824 0.000000 14 H 1.088678 4.306720 2.486128 0.000000 15 O 4.648460 4.902924 5.975722 5.565659 0.000000 16 H 4.084040 5.569432 5.936525 4.775081 1.992931 17 H 4.843639 2.437154 4.747414 5.913520 3.685136 18 S 5.135658 4.202130 5.872636 6.163674 1.692476 19 O 6.451042 5.227585 7.138477 7.498162 2.581553 16 17 18 19 16 H 0.000000 17 H 5.002440 0.000000 18 S 3.583682 2.430293 0.000000 19 O 4.408151 3.001388 1.460473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585889 0.7023426 0.5769193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371882248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775787420559E-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 0.000065203 -0.000101551 -0.000334190 2 6 -0.000021213 -0.000056164 -0.000144536 3 6 -0.000030980 -0.000071471 -0.000380316 4 6 -0.000015921 -0.000264080 -0.000567186 5 1 -0.000000873 -0.000000280 0.000042893 6 1 0.000018963 -0.000007378 -0.000035926 7 6 -0.000067975 0.000023838 0.000307884 8 6 -0.000168618 0.000023369 -0.000229946 9 1 -0.000016934 -0.000066818 -0.000064150 10 6 -0.000207981 0.000101487 0.000254970 11 6 -0.000202699 0.000121203 0.000526888 12 1 -0.000018438 0.000005403 -0.000038102 13 1 -0.000020382 0.000015112 0.000036139 14 1 -0.000006633 0.000010831 0.000081315 15 8 -0.000142888 -0.000263281 -0.000695006 16 1 0.000005347 -0.000008566 -0.000027018 17 1 -0.000012653 0.000007216 -0.000086054 18 16 0.001043798 0.000018003 0.000187054 19 8 -0.000199124 0.000513128 0.001165286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165286 RMS 0.000287664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017690785 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49063 # 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 0.282387 1.664301 0.485909 2 6 0 -0.874719 0.730059 0.267193 3 6 0 -0.631887 -0.657206 0.342584 4 6 0 0.739752 -1.122657 0.652652 5 1 0 -2.337269 2.270192 -0.133576 6 1 0 0.650824 1.642204 1.529353 7 6 0 -2.150556 1.199251 -0.062464 8 6 0 -1.677144 -1.560068 0.099164 9 1 0 1.008427 -0.922264 1.710102 10 6 0 -2.948907 -1.082791 -0.226065 11 6 0 -3.186040 0.293542 -0.309441 12 1 0 -1.498979 -2.631715 0.162757 13 1 0 -3.758604 -1.785917 -0.417967 14 1 0 -4.177500 0.660017 -0.570018 15 8 0 1.348202 1.316524 -0.404114 16 1 0 0.062740 2.713659 0.202716 17 1 0 0.870858 -2.212993 0.534527 18 16 0 1.928357 -0.270932 -0.471059 19 8 0 3.213443 -0.356343 0.218108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503176 0.000000 3 C 2.499166 1.410375 0.000000 4 C 2.829155 2.487499 1.481276 0.000000 5 H 2.759251 2.161407 3.421216 4.647326 0.000000 6 H 1.106802 2.179985 2.888089 2.901891 3.476838 7 C 2.536966 1.398776 2.432458 3.775781 1.089419 8 C 3.792873 2.432448 1.402489 2.517750 3.893691 9 H 2.952304 2.891089 2.151974 1.109300 4.978414 10 C 4.300545 2.798569 2.423441 3.792089 3.409567 11 C 3.813338 2.421830 2.802277 4.282883 2.158352 12 H 4.661914 3.420838 2.163994 2.743933 4.981891 13 H 5.389861 3.887978 3.410100 4.671332 4.307329 14 H 4.691925 3.407960 3.890924 5.371426 2.483867 15 O 1.431450 2.394988 2.893773 2.727008 3.816460 16 H 1.108872 2.194916 3.444532 3.921493 2.463697 17 H 3.921998 3.432209 2.171533 1.104525 5.553142 18 S 2.714798 3.066632 2.714050 1.844164 4.976623 19 O 3.570127 4.230336 3.859090 2.625873 6.150835 6 7 8 9 10 6 H 0.000000 7 C 3.252356 0.000000 8 C 4.209444 2.804297 0.000000 9 H 2.595582 4.197855 3.195968 0.000000 10 C 4.844085 2.423189 1.396764 4.408516 0.000000 11 C 4.463359 1.397688 2.424788 4.811476 1.399099 12 H 4.975502 3.892503 1.088216 3.406404 2.156998 13 H 5.914991 3.409314 2.156596 5.291423 1.089413 14 H 5.355816 2.157982 3.410039 5.881871 2.159889 15 O 2.081033 3.517354 4.204853 3.097988 4.924790 16 H 1.803836 2.694890 4.615481 4.048021 4.864865 17 H 3.987560 4.596602 2.666114 1.751252 4.055424 18 S 3.048578 4.354987 3.871261 2.455192 4.950439 19 O 3.504365 5.592055 5.037950 2.721839 6.220898 11 12 13 14 15 11 C 0.000000 12 H 3.409733 0.000000 13 H 2.159573 2.481637 0.000000 14 H 1.088667 4.306615 2.486199 0.000000 15 O 4.649172 4.900650 5.975349 5.567037 0.000000 16 H 4.083362 5.568985 5.935832 4.774327 1.993148 17 H 4.842873 2.435090 4.745688 5.912708 3.683260 18 S 5.147991 4.209709 5.885534 6.177212 1.691473 19 O 6.453994 5.233288 7.145467 7.502011 2.581622 16 17 18 19 16 H 0.000000 17 H 5.003504 0.000000 18 S 3.583613 2.429220 0.000000 19 O 4.399100 3.005824 1.460716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647525 0.7010974 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 341.1172563849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777250482950E-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 0.000066202 -0.000095123 -0.000320045 2 6 -0.000017400 -0.000051710 -0.000128470 3 6 -0.000026396 -0.000065201 -0.000353245 4 6 -0.000012189 -0.000249948 -0.000530498 5 1 0.000000053 -0.000000894 0.000042110 6 1 0.000018753 -0.000006338 -0.000035128 7 6 -0.000056439 0.000022521 0.000301768 8 6 -0.000154479 0.000023584 -0.000222797 9 1 -0.000016135 -0.000063279 -0.000062179 10 6 -0.000184692 0.000097305 0.000229645 11 6 -0.000180873 0.000112952 0.000497747 12 1 -0.000017238 0.000005881 -0.000036994 13 1 -0.000018201 0.000014136 0.000032045 14 1 -0.000004305 0.000009557 0.000076814 15 8 -0.000138535 -0.000260028 -0.000666605 16 1 0.000005400 -0.000008220 -0.000026315 17 1 -0.000011941 0.000008816 -0.000080782 18 16 0.000971317 0.000007940 0.000192318 19 8 -0.000222901 0.000498050 0.001090611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090611 RMS 0.000271276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018831037 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75990 # 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 0.283955 1.662313 0.478721 2 6 0 -0.874503 0.728805 0.264500 3 6 0 -0.632320 -0.658749 0.334661 4 6 0 0.738972 -1.128170 0.640584 5 1 0 -2.338223 2.271391 -0.122411 6 1 0 0.656191 1.640723 1.520794 7 6 0 -2.152107 1.200064 -0.055666 8 6 0 -1.680002 -1.559836 0.094242 9 1 0 1.005667 -0.938139 1.700673 10 6 0 -2.953461 -1.080620 -0.221114 11 6 0 -3.190120 0.296189 -0.298252 12 1 0 -1.502392 -2.631852 0.153092 13 1 0 -3.764945 -1.782496 -0.409969 14 1 0 -4.183075 0.664321 -0.550628 15 8 0 1.345683 1.312364 -0.415485 16 1 0 0.064095 2.711594 0.195487 17 1 0 0.868034 -2.217745 0.512699 18 16 0 1.935722 -0.270881 -0.470071 19 8 0 3.211552 -0.347991 0.237543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503114 0.000000 3 C 2.499528 1.410277 0.000000 4 C 2.831966 2.488593 1.481346 0.000000 5 H 2.758288 2.161423 3.421219 4.648473 0.000000 6 H 1.106772 2.180113 2.890457 2.906611 3.473383 7 C 2.536462 1.398879 2.432548 3.776741 1.089420 8 C 3.793046 2.432220 1.402639 2.517193 3.893391 9 H 2.962497 2.894190 2.151058 1.109516 4.980595 10 C 4.300501 2.798555 2.423749 3.791945 3.409433 11 C 3.813028 2.421968 2.802646 4.283454 2.158256 12 H 4.662288 3.420625 2.164054 2.742704 4.981597 13 H 5.389811 3.887955 3.410369 4.670875 4.307229 14 H 4.691471 3.408114 3.891286 5.372015 2.483852 15 O 1.431550 2.394190 2.891453 2.727560 3.817957 16 H 1.108851 2.194807 3.444354 3.923946 2.462919 17 H 3.923921 3.432229 2.170997 1.104621 5.552999 18 S 2.713997 3.071861 2.718984 1.844101 4.985040 19 O 3.559539 4.225643 3.857636 2.623885 6.147417 6 7 8 9 10 6 H 0.000000 7 C 3.250530 0.000000 8 C 4.211464 2.803998 0.000000 9 H 2.608643 4.198592 3.190602 0.000000 10 C 4.844537 2.423027 1.396709 4.403210 0.000000 11 C 4.462153 1.397608 2.424735 4.808731 1.399128 12 H 4.978453 3.892209 1.088222 3.399122 2.156839 13 H 5.915464 3.409170 2.156570 5.284551 1.089404 14 H 5.353751 2.157971 3.410000 5.878714 2.159941 15 O 2.081441 3.518041 4.202871 3.107812 4.924103 16 H 1.803825 2.694318 4.614893 4.058657 4.864164 17 H 3.993609 4.596271 2.664665 1.751461 4.054055 18 S 3.042198 4.364144 3.879860 2.454050 4.962033 19 O 3.483043 5.590285 5.041468 2.712001 6.225311 11 12 13 14 15 11 C 0.000000 12 H 3.409628 0.000000 13 H 2.159591 2.481449 0.000000 14 H 1.088657 4.306511 2.486268 0.000000 15 O 4.649717 4.898128 5.974672 5.568248 0.000000 16 H 4.082631 5.568491 5.935062 4.773517 1.993389 17 H 4.842120 2.433048 4.743970 5.911909 3.681215 18 S 5.159975 4.217007 5.897982 6.190376 1.690499 19 O 6.456272 5.238743 7.151824 7.505098 2.581606 16 17 18 19 16 H 0.000000 17 H 5.004531 0.000000 18 S 3.583449 2.428184 0.000000 19 O 4.389683 3.010609 1.460961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706296 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 341.1011221340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628812417E-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 0.000065831 -0.000088749 -0.000305693 2 6 -0.000014068 -0.000047735 -0.000115626 3 6 -0.000022426 -0.000059657 -0.000328187 4 6 -0.000008767 -0.000236372 -0.000496150 5 1 0.000000939 -0.000001509 0.000040826 6 1 0.000018152 -0.000005329 -0.000034080 7 6 -0.000045702 0.000020541 0.000292172 8 6 -0.000142105 0.000023620 -0.000213734 9 1 -0.000015445 -0.000059918 -0.000060511 10 6 -0.000164104 0.000092696 0.000208266 11 6 -0.000160964 0.000104598 0.000469005 12 1 -0.000016196 0.000006289 -0.000035554 13 1 -0.000016220 0.000013229 0.000028670 14 1 -0.000002136 0.000008302 0.000072411 15 8 -0.000130692 -0.000253734 -0.000632918 16 1 0.000005340 -0.000007870 -0.000025617 17 1 -0.000011250 0.000010514 -0.000075802 18 16 0.000902563 0.000001180 0.000196485 19 8 -0.000242749 0.000479903 0.001016035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016035 RMS 0.000255047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020145140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02916 # 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 0.285600 1.660363 0.471430 2 6 0 -0.874204 0.727559 0.261910 3 6 0 -0.632704 -0.660274 0.326815 4 6 0 0.738219 -1.133707 0.628553 5 1 0 -2.339031 2.272571 -0.110963 6 1 0 0.661706 1.639448 1.512096 7 6 0 -2.153519 1.200868 -0.048702 8 6 0 -1.682762 -1.559581 0.089239 9 1 0 1.002934 -0.954138 1.691182 10 6 0 -2.957824 -1.078444 -0.216321 11 6 0 -3.193995 0.298822 -0.287042 12 1 0 -1.505730 -2.631953 0.143256 13 1 0 -3.771032 -1.779073 -0.402316 14 1 0 -4.188379 0.668594 -0.531213 15 8 0 1.343172 1.308078 -0.426944 16 1 0 0.065507 2.709520 0.188003 17 1 0 0.865221 -2.222415 0.490805 18 16 0 1.942944 -0.270881 -0.469006 19 8 0 3.209224 -0.339449 0.256911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503052 0.000000 3 C 2.499911 1.410183 0.000000 4 C 2.834851 2.489708 1.481423 0.000000 5 H 2.757293 2.161438 3.421225 4.649632 0.000000 6 H 1.106743 2.180258 2.892942 2.911510 3.469811 7 C 2.535936 1.398982 2.432641 3.777706 1.089421 8 C 3.793226 2.431994 1.402789 2.516620 3.893092 9 H 2.972875 2.897339 2.150155 1.109730 4.982781 10 C 4.300449 2.798540 2.424055 3.791780 3.409298 11 C 3.812697 2.422106 2.803016 4.284012 2.158160 12 H 4.662676 3.420413 2.164113 2.741452 4.981303 13 H 5.389751 3.887932 3.410637 4.670389 4.307126 14 H 4.690990 3.408266 3.891648 5.372589 2.483836 15 O 1.431657 2.393382 2.889057 2.728068 3.819517 16 H 1.108829 2.194696 3.444167 3.926452 2.462135 17 H 3.925850 3.432249 2.170473 1.104712 5.552859 18 S 2.713100 3.076920 2.723770 1.844035 4.993260 19 O 3.548640 4.220535 3.855935 2.621990 6.143380 6 7 8 9 10 6 H 0.000000 7 C 3.248682 0.000000 8 C 4.213649 2.803698 0.000000 9 H 2.622060 4.199339 3.185239 0.000000 10 C 4.845138 2.422864 1.396654 4.397911 0.000000 11 C 4.461010 1.397528 2.424681 4.805986 1.399157 12 H 4.981603 3.891915 1.088228 3.391833 2.156679 13 H 5.916116 3.409024 2.156543 5.277690 1.089396 14 H 5.351728 2.157959 3.409962 5.875546 2.159992 15 O 2.081845 3.518723 4.200737 3.117666 4.923253 16 H 1.803810 2.693722 4.614263 4.069485 4.863402 17 H 3.999805 4.595946 2.663234 1.751684 4.052698 18 S 3.035736 4.373066 3.888203 2.452931 4.973282 19 O 3.461412 5.587933 5.044637 2.702349 6.229169 11 12 13 14 15 11 C 0.000000 12 H 3.409522 0.000000 13 H 2.159608 2.481260 0.000000 14 H 1.088646 4.306406 2.486336 0.000000 15 O 4.650168 4.895428 5.973792 5.569369 0.000000 16 H 4.081849 5.567956 5.934221 4.772651 1.993647 17 H 4.841375 2.431032 4.742263 5.911118 3.679005 18 S 5.171635 4.224083 5.910043 6.203193 1.689558 19 O 6.457902 5.243976 7.157589 7.507451 2.581502 16 17 18 19 16 H 0.000000 17 H 5.005519 0.000000 18 S 3.583186 2.427181 0.000000 19 O 4.379946 3.015729 1.461206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762243 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 341.0882855340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922953823E-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 0.000064257 -0.000082406 -0.000290971 2 6 -0.000011255 -0.000044114 -0.000105356 3 6 -0.000018979 -0.000054658 -0.000304730 4 6 -0.000005605 -0.000223155 -0.000463689 5 1 0.000001765 -0.000002105 0.000039132 6 1 0.000017246 -0.000004361 -0.000032795 7 6 -0.000035812 0.000018058 0.000279669 8 6 -0.000131196 0.000023499 -0.000203043 9 1 -0.000014844 -0.000056686 -0.000059132 10 6 -0.000145685 0.000087661 0.000190158 11 6 -0.000142732 0.000096215 0.000440491 12 1 -0.000015277 0.000006624 -0.000033835 13 1 -0.000014399 0.000012366 0.000025879 14 1 -0.000000105 0.000007064 0.000068072 15 8 -0.000120230 -0.000244755 -0.000595216 16 1 0.000005181 -0.000007512 -0.000024883 17 1 -0.000010576 0.000012340 -0.000071041 18 16 0.000837094 -0.000002839 0.000199588 19 8 -0.000258849 0.000458765 0.000941703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941703 RMS 0.000238925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021669737 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29843 # 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 0.287305 1.658454 0.464032 2 6 0 -0.873821 0.726314 0.259380 3 6 0 -0.633044 -0.661788 0.319024 4 6 0 0.737491 -1.139277 0.616518 5 1 0 -2.339683 2.273721 -0.099308 6 1 0 0.667296 1.638389 1.503275 7 6 0 -2.154792 1.201654 -0.041617 8 6 0 -1.685442 -1.559309 0.084183 9 1 0 1.000218 -0.970300 1.681598 10 6 0 -2.962022 -1.076271 -0.211632 11 6 0 -3.197680 0.301432 -0.275805 12 1 0 -1.509015 -2.632022 0.133306 13 1 0 -3.776909 -1.775654 -0.394901 14 1 0 -4.193429 0.672827 -0.511763 15 8 0 1.340712 1.303697 -0.438430 16 1 0 0.066957 2.707439 0.180250 17 1 0 0.862416 -2.227003 0.468775 18 16 0 1.950034 -0.270915 -0.467865 19 8 0 3.206468 -0.330748 0.276204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502991 0.000000 3 C 2.500319 1.410091 0.000000 4 C 2.837819 2.490843 1.481508 0.000000 5 H 2.756261 2.161453 3.421232 4.650802 0.000000 6 H 1.106717 2.180412 2.895540 2.916624 3.466099 7 C 2.535387 1.399083 2.432734 3.778677 1.089422 8 C 3.793417 2.431767 1.402938 2.516031 3.892790 9 H 2.983464 2.900556 2.149264 1.109943 4.985001 10 C 4.300392 2.798526 2.424361 3.791595 3.409159 11 C 3.812347 2.422244 2.803385 4.284560 2.158063 12 H 4.663082 3.420203 2.164172 2.740178 4.981007 13 H 5.389685 3.887910 3.410905 4.669877 4.307021 14 H 4.690482 3.408419 3.892010 5.373147 2.483819 15 O 1.431767 2.392586 2.886621 2.728537 3.821159 16 H 1.108808 2.194581 3.443973 3.929016 2.461337 17 H 3.927792 3.432265 2.169960 1.104799 5.552717 18 S 2.712114 3.081802 2.728418 1.843963 5.001267 19 O 3.537473 4.215023 3.853994 2.620187 6.138734 6 7 8 9 10 6 H 0.000000 7 C 3.246784 0.000000 8 C 4.215978 2.803396 0.000000 9 H 2.635886 4.200112 3.179849 0.000000 10 C 4.845847 2.422698 1.396599 4.392595 0.000000 11 C 4.459890 1.397447 2.424626 4.803236 1.399185 12 H 4.984933 3.891619 1.088234 3.384491 2.156518 13 H 5.916901 3.408876 2.156516 5.270805 1.089388 14 H 5.349704 2.157947 3.409924 5.872365 2.160043 15 O 2.082241 3.519435 4.198516 3.127542 4.922317 16 H 1.803793 2.693099 4.613596 4.080537 4.862586 17 H 4.006185 4.595621 2.661824 1.751922 4.051353 18 S 3.029233 4.381751 3.896332 2.451832 4.984229 19 O 3.439564 5.585013 5.047476 2.692897 6.232500 11 12 13 14 15 11 C 0.000000 12 H 3.409415 0.000000 13 H 2.159624 2.481070 0.000000 14 H 1.088635 4.306300 2.486404 0.000000 15 O 4.650590 4.892619 5.972801 5.570467 0.000000 16 H 4.081019 5.567382 5.933315 4.771732 1.993917 17 H 4.840636 2.429047 4.740568 5.910333 3.676633 18 S 5.182994 4.230988 5.921776 6.215683 1.688651 19 O 6.458906 5.249006 7.162799 7.509096 2.581309 16 17 18 19 16 H 0.000000 17 H 5.006467 0.000000 18 S 3.582823 2.426208 0.000000 19 O 4.369933 3.021166 1.461453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815390 0.6978221 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 341.0782892042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781133171275E-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 0.000061675 -0.000076092 -0.000275766 2 6 -0.000009027 -0.000040721 -0.000097077 3 6 -0.000015988 -0.000050096 -0.000282519 4 6 -0.000002660 -0.000210152 -0.000432673 5 1 0.000002520 -0.000002668 0.000037093 6 1 0.000016112 -0.000003446 -0.000031299 7 6 -0.000026741 0.000015226 0.000264821 8 6 -0.000121424 0.000023251 -0.000191024 9 1 -0.000014313 -0.000053540 -0.000058020 10 6 -0.000129043 0.000082252 0.000174651 11 6 -0.000125981 0.000087845 0.000412079 12 1 -0.000014450 0.000006887 -0.000031880 13 1 -0.000012703 0.000011526 0.000023566 14 1 0.000001801 0.000005850 0.000063776 15 8 -0.000107953 -0.000233482 -0.000554614 16 1 0.000004939 -0.000007145 -0.000024080 17 1 -0.000009917 0.000014312 -0.000066431 18 16 0.000774513 -0.000004646 0.000201622 19 8 -0.000271360 0.000434838 0.000867776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867776 RMS 0.000222887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023451003 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56770 # 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 0.289057 1.656589 0.456526 2 6 0 -0.873356 0.725064 0.256871 3 6 0 -0.633343 -0.663293 0.311263 4 6 0 0.736784 -1.144885 0.604445 5 1 0 -2.340174 2.274832 -0.087518 6 1 0 0.672900 1.637552 1.494347 7 6 0 -2.155927 1.202414 -0.034452 8 6 0 -1.688059 -1.559022 0.079101 9 1 0 0.997508 -0.986663 1.671887 10 6 0 -2.966079 -1.074104 -0.207000 11 6 0 -3.201186 0.304012 -0.264538 12 1 0 -1.512271 -2.632061 0.123294 13 1 0 -3.782611 -1.772244 -0.387626 14 1 0 -4.198240 0.677011 -0.492267 15 8 0 1.338340 1.299251 -0.449890 16 1 0 0.068429 2.705351 0.172217 17 1 0 0.859619 -2.231507 0.446543 18 16 0 1.957003 -0.270964 -0.466648 19 8 0 3.203289 -0.321921 0.295418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502931 0.000000 3 C 2.500755 1.410001 0.000000 4 C 2.840880 2.492001 1.481599 0.000000 5 H 2.755189 2.161467 3.421239 4.651984 0.000000 6 H 1.106694 2.180571 2.898250 2.921980 3.462230 7 C 2.534813 1.399185 2.432826 3.779653 1.089424 8 C 3.793625 2.431541 1.403088 2.515425 3.892486 9 H 2.994292 2.903862 2.148382 1.110155 4.987282 10 C 4.300333 2.798513 2.424669 3.791391 3.409018 11 C 3.811980 2.422385 2.803756 4.285096 2.157964 12 H 4.663512 3.419992 2.164230 2.738877 4.980709 13 H 5.389616 3.887890 3.411173 4.669338 4.306914 14 H 4.689948 3.408573 3.892372 5.373690 2.483800 15 O 1.431878 2.391819 2.884175 2.728973 3.822897 16 H 1.108787 2.194461 3.443774 3.931646 2.460524 17 H 3.929749 3.432272 2.169454 1.104883 5.552566 18 S 2.711043 3.086500 2.732939 1.843885 5.009047 19 O 3.526075 4.209120 3.851822 2.618475 6.133494 6 7 8 9 10 6 H 0.000000 7 C 3.244816 0.000000 8 C 4.218428 2.803091 0.000000 9 H 2.650169 4.200929 3.174403 0.000000 10 C 4.846631 2.422531 1.396543 4.387242 0.000000 11 C 4.458761 1.397366 2.424569 4.800481 1.399211 12 H 4.988422 3.891320 1.088240 3.377050 2.156358 13 H 5.917779 3.408727 2.156489 5.263865 1.089380 14 H 5.347642 2.157935 3.409884 5.869171 2.160093 15 O 2.082623 3.520208 4.196266 3.137436 4.921365 16 H 1.803776 2.692450 4.612894 4.091841 4.861720 17 H 4.012777 4.595289 2.660435 1.752175 4.050021 18 S 3.022724 4.390196 3.904281 2.450752 4.994916 19 O 3.417578 5.581541 5.050000 2.683658 6.235327 11 12 13 14 15 11 C 0.000000 12 H 3.409307 0.000000 13 H 2.159640 2.480880 0.000000 14 H 1.088625 4.306193 2.486472 0.000000 15 O 4.651038 4.889758 5.971775 5.571597 0.000000 16 H 4.080143 5.566773 5.932350 4.770761 1.994194 17 H 4.839900 2.427097 4.738888 5.909550 3.674100 18 S 5.194070 4.237767 5.933232 6.227867 1.687780 19 O 6.459307 5.253844 7.167480 7.510056 2.581030 16 17 18 19 16 H 0.000000 17 H 5.007374 0.000000 18 S 3.582361 2.425262 0.000000 19 O 4.359690 3.026903 1.461701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865741 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 341.0707217758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782259619928E-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 0.000058273 -0.000069820 -0.000260012 2 6 -0.000007379 -0.000037479 -0.000090251 3 6 -0.000013380 -0.000045858 -0.000261252 4 6 0.000000120 -0.000197241 -0.000402740 5 1 0.000003198 -0.000003185 0.000034785 6 1 0.000014817 -0.000002595 -0.000029620 7 6 -0.000018516 0.000012178 0.000248122 8 6 -0.000112565 0.000022896 -0.000177946 9 1 -0.000013840 -0.000050437 -0.000057154 10 6 -0.000113823 0.000076512 0.000161165 11 6 -0.000110540 0.000079568 0.000383693 12 1 -0.000013687 0.000007081 -0.000029745 13 1 -0.000011102 0.000010702 0.000021624 14 1 0.000003592 0.000004662 0.000059497 15 8 -0.000094563 -0.000220323 -0.000512108 16 1 0.000004633 -0.000006772 -0.000023185 17 1 -0.000009273 0.000016440 -0.000061908 18 16 0.000714501 -0.000004767 0.000202660 19 8 -0.000280466 0.000408441 0.000794375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794375 RMS 0.000206940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025552752 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83697 # 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 0.290840 1.654771 0.448910 2 6 0 -0.872809 0.723808 0.254350 3 6 0 -0.633604 -0.664794 0.303514 4 6 0 0.736098 -1.150537 0.592298 5 1 0 -2.340501 2.275895 -0.075656 6 1 0 0.678465 1.636943 1.485327 7 6 0 -2.156923 1.203140 -0.027245 8 6 0 -1.690627 -1.558724 0.074019 9 1 0 0.994799 -1.003262 1.662017 10 6 0 -2.970014 -1.071951 -0.202382 11 6 0 -3.204525 0.306555 -0.253238 12 1 0 -1.515513 -2.632072 0.113268 13 1 0 -3.788166 -1.768848 -0.380406 14 1 0 -4.202821 0.681138 -0.472720 15 8 0 1.336087 1.294765 -0.461282 16 1 0 0.069905 2.703257 0.163899 17 1 0 0.856830 -2.235923 0.424045 18 16 0 1.963861 -0.271015 -0.465355 19 8 0 3.199694 -0.313001 0.314548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502872 0.000000 3 C 2.501223 1.409911 0.000000 4 C 2.844041 2.493182 1.481697 0.000000 5 H 2.754073 2.161481 3.421245 4.653177 0.000000 6 H 1.106676 2.180727 2.901069 2.927604 3.458191 7 C 2.534214 1.399288 2.432916 3.780635 1.089425 8 C 3.793851 2.431316 1.403238 2.514800 3.892178 9 H 3.005383 2.907276 2.147507 1.110367 4.989649 10 C 4.300275 2.798504 2.424978 3.791168 3.408874 11 C 3.811597 2.422528 2.804126 4.285622 2.157863 12 H 4.663968 3.419782 2.164288 2.737548 4.980406 13 H 5.389548 3.887874 3.411443 4.668771 4.306804 14 H 4.689388 3.408729 3.892734 5.374218 2.483778 15 O 1.431989 2.391096 2.881747 2.729381 3.824738 16 H 1.108768 2.194335 3.443571 3.934344 2.459691 17 H 3.931725 3.432266 2.168955 1.104965 5.552398 18 S 2.709894 3.091010 2.737343 1.843798 5.016587 19 O 3.514485 4.202841 3.849423 2.616853 6.127675 6 7 8 9 10 6 H 0.000000 7 C 3.242759 0.000000 8 C 4.220980 2.802781 0.000000 9 H 2.664952 4.201805 3.168878 0.000000 10 C 4.847460 2.422360 1.396488 4.381831 0.000000 11 C 4.457595 1.397285 2.424510 4.797722 1.399236 12 H 4.992052 3.891016 1.088247 3.369468 2.156197 13 H 5.918714 3.408576 2.156462 5.256840 1.089372 14 H 5.345509 2.157923 3.409843 5.865966 2.160143 15 O 2.082987 3.521066 4.194037 3.147349 4.920455 16 H 1.803758 2.691774 4.612161 4.103421 4.860809 17 H 4.019604 4.594946 2.659069 1.752445 4.048700 18 S 3.016240 4.398401 3.912083 2.449689 5.005374 19 O 3.395526 5.577531 5.052219 2.674639 6.237669 11 12 13 14 15 11 C 0.000000 12 H 3.409196 0.000000 13 H 2.159655 2.480690 0.000000 14 H 1.088614 4.306085 2.486542 0.000000 15 O 4.651558 4.886899 5.970782 5.572807 0.000000 16 H 4.079224 5.566134 5.931332 4.769742 1.994471 17 H 4.839164 2.425186 4.737224 5.908764 3.671410 18 S 5.204881 4.244460 5.944454 6.239761 1.686945 19 O 6.459121 5.258496 7.171655 7.510348 2.580670 16 17 18 19 16 H 0.000000 17 H 5.008235 0.000000 18 S 3.581804 2.424338 0.000000 19 O 4.349263 3.032924 1.461949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913280 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 341.0652208163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783302474415E-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 0.000054242 -0.000063620 -0.000243690 2 6 -0.000006313 -0.000034302 -0.000084448 3 6 -0.000011100 -0.000041904 -0.000240663 4 6 0.000002756 -0.000184325 -0.000373560 5 1 0.000003791 -0.000003650 0.000032270 6 1 0.000013418 -0.000001817 -0.000027794 7 6 -0.000011117 0.000009035 0.000230069 8 6 -0.000104368 0.000022464 -0.000164078 9 1 -0.000013415 -0.000047350 -0.000056509 10 6 -0.000099776 0.000070525 0.000149184 11 6 -0.000096277 0.000071420 0.000355276 12 1 -0.000012967 0.000007209 -0.000027475 13 1 -0.000009572 0.000009885 0.000019958 14 1 0.000005278 0.000003508 0.000055217 15 8 -0.000080684 -0.000205671 -0.000468539 16 1 0.000004280 -0.000006395 -0.000022183 17 1 -0.000008639 0.000018729 -0.000057415 18 16 0.000656742 -0.000003698 0.000202697 19 8 -0.000286278 0.000379957 0.000721682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721682 RMS 0.000191107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028055248 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10624 # 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 0.292644 1.653004 0.441184 2 6 0 -0.872183 0.722542 0.251789 3 6 0 -0.633831 -0.666290 0.295763 4 6 0 0.735429 -1.156234 0.580048 5 1 0 -2.340660 2.276906 -0.063777 6 1 0 0.683948 1.636565 1.476227 7 6 0 -2.157784 1.203829 -0.020028 8 6 0 -1.693155 -1.558419 0.068961 9 1 0 0.992084 -1.020129 1.651955 10 6 0 -2.973842 -1.069817 -0.197739 11 6 0 -3.207703 0.309055 -0.241903 12 1 0 -1.518755 -2.632059 0.103273 13 1 0 -3.793599 -1.765474 -0.373164 14 1 0 -4.207183 0.685199 -0.453119 15 8 0 1.333978 1.290266 -0.472570 16 1 0 0.071370 2.701160 0.155292 17 1 0 0.854046 -2.240243 0.401224 18 16 0 1.970616 -0.271052 -0.463986 19 8 0 3.195687 -0.304019 0.333595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502814 0.000000 3 C 2.501725 1.409823 0.000000 4 C 2.847308 2.494388 1.481802 0.000000 5 H 2.752913 2.161494 3.421248 4.654384 0.000000 6 H 1.106663 2.180878 2.903994 2.933516 3.453969 7 C 2.533590 1.399390 2.433003 3.781623 1.089428 8 C 3.794099 2.431092 1.403388 2.514156 3.891864 9 H 3.016757 2.910817 2.146639 1.110577 4.992130 10 C 4.300222 2.798499 2.425289 3.790925 3.408727 11 C 3.811199 2.422676 2.804496 4.286137 2.157761 12 H 4.664453 3.419571 2.164346 2.736187 4.980098 13 H 5.389484 3.887861 3.411715 4.668177 4.306691 14 H 4.688803 3.408888 3.893096 5.374731 2.483753 15 O 1.432097 2.390429 2.879361 2.729767 3.826687 16 H 1.108750 2.194204 3.443365 3.937116 2.458836 17 H 3.933718 3.432243 2.168462 1.105044 5.552208 18 S 2.708673 3.095330 2.741637 1.843703 5.023879 19 O 3.502738 4.196199 3.846802 2.615316 6.121293 6 7 8 9 10 6 H 0.000000 7 C 3.240599 0.000000 8 C 4.223617 2.802466 0.000000 9 H 2.680271 4.202760 3.163247 0.000000 10 C 4.848308 2.422188 1.396432 4.376346 0.000000 11 C 4.456366 1.397203 2.424449 4.794960 1.399260 12 H 4.995804 3.890707 1.088254 3.361704 2.156035 13 H 5.919674 3.408424 2.156435 5.249705 1.089364 14 H 5.343280 2.157911 3.409799 5.862752 2.160192 15 O 2.083332 3.522026 4.191873 3.157281 4.919637 16 H 1.803742 2.691072 4.611401 4.115302 4.859857 17 H 4.026687 4.594584 2.657727 1.752729 4.047392 18 S 3.009808 4.406366 3.919765 2.448641 5.015633 19 O 3.373472 5.572999 5.054139 2.665850 6.239539 11 12 13 14 15 11 C 0.000000 12 H 3.409083 0.000000 13 H 2.159670 2.480499 0.000000 14 H 1.088604 4.305975 2.486613 0.000000 15 O 4.652187 4.884089 5.969881 5.574132 0.000000 16 H 4.078266 5.565468 5.930267 4.768677 1.994746 17 H 4.838423 2.423320 4.735576 5.907974 3.668561 18 S 5.215441 4.251100 5.955478 6.251379 1.686148 19 O 6.458364 5.262964 7.175338 7.509991 2.580234 16 17 18 19 16 H 0.000000 17 H 5.009044 0.000000 18 S 3.581156 2.423433 0.000000 19 O 4.338692 3.039214 1.462198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957973 0.6951166 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 341.0614715306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784262018416E-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 0.000049719 -0.000057510 -0.000226779 2 6 -0.000005781 -0.000031171 -0.000079271 3 6 -0.000009106 -0.000038129 -0.000220579 4 6 0.000005309 -0.000171397 -0.000344839 5 1 0.000004293 -0.000004056 0.000029603 6 1 0.000011972 -0.000001119 -0.000025850 7 6 -0.000004568 0.000005882 0.000211075 8 6 -0.000096721 0.000021962 -0.000149691 9 1 -0.000013026 -0.000044234 -0.000056059 10 6 -0.000086649 0.000064331 0.000138241 11 6 -0.000083061 0.000063516 0.000326822 12 1 -0.000012272 0.000007276 -0.000025106 13 1 -0.000008100 0.000009073 0.000018491 14 1 0.000006851 0.000002396 0.000050943 15 8 -0.000066814 -0.000189966 -0.000424666 16 1 0.000003899 -0.000006018 -0.000021066 17 1 -0.000008024 0.000021176 -0.000052905 18 16 0.000601052 -0.000001815 0.000201825 19 8 -0.000288974 0.000349806 0.000649812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649812 RMS 0.000175427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031062417 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37551 # 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 0.294458 1.651292 0.433351 2 6 0 -0.871479 0.721266 0.249166 3 6 0 -0.634026 -0.667784 0.287996 4 6 0 0.734778 -1.161979 0.567665 5 1 0 -2.340652 2.277860 -0.051932 6 1 0 0.689311 1.636422 1.467061 7 6 0 -2.158511 1.204475 -0.012830 8 6 0 -1.695651 -1.558109 0.063948 9 1 0 0.989362 -1.037294 1.641671 10 6 0 -2.977574 -1.067706 -0.193039 11 6 0 -3.210727 0.311506 -0.230535 12 1 0 -1.522007 -2.632025 0.093351 13 1 0 -3.798925 -1.762128 -0.365834 14 1 0 -4.211332 0.689189 -0.433466 15 8 0 1.332034 1.285776 -0.483727 16 1 0 0.072812 2.699063 0.146397 17 1 0 0.851268 -2.244457 0.378025 18 16 0 1.977275 -0.271064 -0.462540 19 8 0 3.191274 -0.295008 0.352556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502758 0.000000 3 C 2.502264 1.409734 0.000000 4 C 2.850687 2.495619 1.481913 0.000000 5 H 2.751707 2.161507 3.421248 4.655605 0.000000 6 H 1.106656 2.181020 2.907023 2.939733 3.449559 7 C 2.532939 1.399495 2.433085 3.782618 1.089430 8 C 3.794371 2.430868 1.403540 2.513491 3.891544 9 H 3.028435 2.914503 2.145777 1.110787 4.994749 10 C 4.300175 2.798500 2.425603 3.790661 3.408576 11 C 3.810787 2.422829 2.804866 4.286641 2.157655 12 H 4.664970 3.419360 2.164403 2.734792 4.979784 13 H 5.389427 3.887854 3.411989 4.667554 4.306576 14 H 4.688193 3.409051 3.893456 5.375229 2.483724 15 O 1.432200 2.389827 2.877037 2.730136 3.828746 16 H 1.108735 2.194067 3.443157 3.939963 2.457957 17 H 3.935729 3.432197 2.167972 1.105121 5.551988 18 S 2.707387 3.099458 2.745830 1.843597 5.030914 19 O 3.490867 4.189208 3.843963 2.613864 6.114365 6 7 8 9 10 6 H 0.000000 7 C 3.238325 0.000000 8 C 4.226323 2.802143 0.000000 9 H 2.696159 4.203808 3.157492 0.000000 10 C 4.849153 2.422013 1.396375 4.370774 0.000000 11 C 4.455057 1.397121 2.424384 4.792198 1.399283 12 H 4.999665 3.890391 1.088261 3.353720 2.155873 13 H 5.920635 3.408270 2.156408 5.242438 1.089357 14 H 5.340932 2.157899 3.409754 5.859535 2.160242 15 O 2.083655 3.523104 4.189810 3.167237 4.918953 16 H 1.803727 2.690344 4.610616 4.127501 4.858870 17 H 4.034037 4.594200 2.656410 1.753030 4.046095 18 S 3.003450 4.414089 3.927348 2.447607 5.025713 19 O 3.351472 5.567958 5.055765 2.657296 6.240947 11 12 13 14 15 11 C 0.000000 12 H 3.408966 0.000000 13 H 2.159686 2.480308 0.000000 14 H 1.088593 4.305864 2.486687 0.000000 15 O 4.652955 4.881366 5.969117 5.575603 0.000000 16 H 4.077271 5.564779 5.929162 4.767570 1.995013 17 H 4.837675 2.421504 4.733948 5.907175 3.665556 18 S 5.225761 4.257713 5.966331 6.262730 1.685389 19 O 6.457048 5.267243 7.178538 7.508998 2.579732 16 17 18 19 16 H 0.000000 17 H 5.009794 0.000000 18 S 3.580424 2.422544 0.000000 19 O 4.328021 3.045756 1.462446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999779 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 341.0592046784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138705481E-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 0.000044879 -0.000051540 -0.000209363 2 6 -0.000005743 -0.000028038 -0.000074392 3 6 -0.000007355 -0.000034531 -0.000200829 4 6 0.000007751 -0.000158416 -0.000316356 5 1 0.000004704 -0.000004402 0.000026859 6 1 0.000010511 -0.000000510 -0.000023829 7 6 0.000001154 0.000002807 0.000191498 8 6 -0.000089459 0.000021412 -0.000135005 9 1 -0.000012668 -0.000041070 -0.000055793 10 6 -0.000074294 0.000058021 0.000127952 11 6 -0.000070825 0.000055878 0.000298367 12 1 -0.000011590 0.000007291 -0.000022687 13 1 -0.000006665 0.000008272 0.000017145 14 1 0.000008321 0.000001330 0.000046670 15 8 -0.000053395 -0.000173522 -0.000381056 16 1 0.000003502 -0.000005649 -0.000019828 17 1 -0.000007420 0.000023786 -0.000048326 18 16 0.000547272 0.000000432 0.000200007 19 8 -0.000288681 0.000318449 0.000578966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578966 RMS 0.000159947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034717422 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64478 # 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 0.296272 1.649639 0.425412 2 6 0 -0.870701 0.719978 0.246461 3 6 0 -0.634191 -0.669274 0.280205 4 6 0 0.734143 -1.167770 0.555126 5 1 0 -2.340477 2.278752 -0.040164 6 1 0 0.694525 1.636516 1.457840 7 6 0 -2.159106 1.205075 -0.005675 8 6 0 -1.698123 -1.557798 0.059001 9 1 0 0.986630 -1.054780 1.631135 10 6 0 -2.981218 -1.065625 -0.188254 11 6 0 -3.213603 0.313903 -0.219135 12 1 0 -1.525275 -2.631971 0.083538 13 1 0 -3.804157 -1.758818 -0.358364 14 1 0 -4.215272 0.693100 -0.413765 15 8 0 1.330271 1.281315 -0.494729 16 1 0 0.074218 2.696969 0.137217 17 1 0 0.848495 -2.248555 0.354402 18 16 0 1.983843 -0.271041 -0.461018 19 8 0 3.186457 -0.285997 0.371430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502704 0.000000 3 C 2.502839 1.409645 0.000000 4 C 2.854181 2.496877 1.482031 0.000000 5 H 2.750452 2.161520 3.421243 4.656841 0.000000 6 H 1.106655 2.181150 2.910151 2.946266 3.444956 7 C 2.532263 1.399600 2.433163 3.783621 1.089434 8 C 3.794670 2.430644 1.403694 2.512803 3.891216 9 H 3.040434 2.918350 2.144920 1.110995 4.997531 10 C 4.300138 2.798507 2.425919 3.790376 3.408422 11 C 3.810361 2.422987 2.805235 4.287135 2.157548 12 H 4.665522 3.419149 2.164460 2.733358 4.979464 13 H 5.389379 3.887854 3.412266 4.666901 4.306458 14 H 4.687559 3.409219 3.893815 5.375713 2.483692 15 O 1.432297 2.389297 2.874792 2.730491 3.830914 16 H 1.108723 2.193923 3.442947 3.942887 2.457055 17 H 3.937754 3.432124 2.167485 1.105198 5.551732 18 S 2.706042 3.103396 2.749928 1.843482 5.037688 19 O 3.478903 4.181882 3.840908 2.612492 6.106909 6 7 8 9 10 6 H 0.000000 7 C 3.235928 0.000000 8 C 4.229085 2.801813 0.000000 9 H 2.712643 4.204967 3.151591 0.000000 10 C 4.849978 2.421835 1.396317 4.365101 0.000000 11 C 4.453652 1.397038 2.424315 4.789441 1.399305 12 H 5.003619 3.890068 1.088268 3.345482 2.155709 13 H 5.921574 3.408115 2.156382 5.235018 1.089350 14 H 5.338449 2.157886 3.409705 5.856319 2.160291 15 O 2.083955 3.524307 4.187881 3.177220 4.918434 16 H 1.803715 2.689591 4.609810 4.140037 4.857853 17 H 4.041666 4.593787 2.655121 1.753347 4.044811 18 S 2.997187 4.421570 3.934849 2.446586 5.035632 19 O 3.329575 5.562423 5.057095 2.648986 6.241897 11 12 13 14 15 11 C 0.000000 12 H 3.408847 0.000000 13 H 2.159702 2.480117 0.000000 14 H 1.088583 4.305751 2.486762 0.000000 15 O 4.653883 4.878765 5.968531 5.577239 0.000000 16 H 4.076243 5.564069 5.928021 4.766423 1.995270 17 H 4.836918 2.419744 4.732341 5.906365 3.662391 18 S 5.235848 4.264322 5.977036 6.273820 1.684666 19 O 6.455185 5.271328 7.181259 7.507380 2.579171 16 17 18 19 16 H 0.000000 17 H 5.010477 0.000000 18 S 3.579614 2.421670 0.000000 19 O 4.317288 3.052538 1.462694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038639 0.6935771 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 341.0581953569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785933197677E-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 0.000039859 -0.000045749 -0.000191488 2 6 -0.000006165 -0.000024899 -0.000069589 3 6 -0.000005792 -0.000031084 -0.000181324 4 6 0.000010092 -0.000145398 -0.000287898 5 1 0.000005023 -0.000004689 0.000024084 6 1 0.000009071 0.000000012 -0.000021759 7 6 0.000006067 -0.000000115 0.000171702 8 6 -0.000082482 0.000020837 -0.000120271 9 1 -0.000012335 -0.000037837 -0.000055681 10 6 -0.000062605 0.000051671 0.000118020 11 6 -0.000059496 0.000048561 0.000269946 12 1 -0.000010907 0.000007252 -0.000020255 13 1 -0.000005263 0.000007487 0.000015869 14 1 0.000009681 0.000000320 0.000042398 15 8 -0.000040772 -0.000156697 -0.000338220 16 1 0.000003104 -0.000005288 -0.000018475 17 1 -0.000006833 0.000026542 -0.000043648 18 16 0.000495240 0.000002738 0.000197245 19 8 -0.000285488 0.000286336 0.000509344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509344 RMS 0.000144719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039199884 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91405 # 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 0.298079 1.648048 0.417371 2 6 0 -0.869851 0.718680 0.243662 3 6 0 -0.634327 -0.670761 0.272385 4 6 0 0.733523 -1.173607 0.542410 5 1 0 -2.340136 2.279581 -0.028510 6 1 0 0.699566 1.636850 1.448575 7 6 0 -2.159572 1.205628 0.001416 8 6 0 -1.700572 -1.557486 0.054137 9 1 0 0.983888 -1.072610 1.620320 10 6 0 -2.984779 -1.063579 -0.183361 11 6 0 -3.216332 0.316242 -0.207707 12 1 0 -1.528562 -2.631901 0.073870 13 1 0 -3.809302 -1.755550 -0.350708 14 1 0 -4.219005 0.696927 -0.394023 15 8 0 1.328702 1.276901 -0.505559 16 1 0 0.075577 2.694881 0.127756 17 1 0 0.845727 -2.252520 0.330314 18 16 0 1.990325 -0.270973 -0.459419 19 8 0 3.181240 -0.277015 0.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502651 0.000000 3 C 2.503453 1.409554 0.000000 4 C 2.857794 2.498162 1.482155 0.000000 5 H 2.749149 2.161534 3.421234 4.658094 0.000000 6 H 1.106661 2.181266 2.913376 2.953127 3.440155 7 C 2.531561 1.399708 2.433235 3.784631 1.089438 8 C 3.794996 2.430422 1.403849 2.512090 3.890882 9 H 3.052769 2.922371 2.144069 1.111202 5.000496 10 C 4.300112 2.798521 2.426239 3.790070 3.408264 11 C 3.809923 2.423152 2.805603 4.287620 2.157437 12 H 4.666110 3.418937 2.164518 2.731883 4.979136 13 H 5.389342 3.887861 3.412547 4.666217 4.306338 14 H 4.686901 3.409392 3.894173 5.376183 2.483656 15 O 1.432388 2.388845 2.872641 2.730836 3.833186 16 H 1.108713 2.193773 3.442736 3.945888 2.456128 17 H 3.939788 3.432018 2.166998 1.105273 5.551434 18 S 2.704644 3.107144 2.753936 1.843355 5.044195 19 O 3.466876 4.174234 3.837639 2.611199 6.098944 6 7 8 9 10 6 H 0.000000 7 C 3.233402 0.000000 8 C 4.231892 2.801475 0.000000 9 H 2.729745 4.206252 3.145530 0.000000 10 C 4.850766 2.421655 1.396258 4.359320 0.000000 11 C 4.452138 1.396955 2.424241 4.786694 1.399326 12 H 5.007655 3.889737 1.088276 3.336960 2.155544 13 H 5.922473 3.407958 2.156356 5.227430 1.089342 14 H 5.335819 2.157873 3.409653 5.853113 2.160341 15 O 2.084230 3.525643 4.186110 3.187234 4.918108 16 H 1.803705 2.688815 4.608987 4.152922 4.856810 17 H 4.049577 4.593341 2.653863 1.753679 4.043541 18 S 2.991035 4.428810 3.942280 2.445577 5.045403 19 O 3.307826 5.556408 5.058127 2.640925 6.242393 11 12 13 14 15 11 C 0.000000 12 H 3.408724 0.000000 13 H 2.159718 2.479926 0.000000 14 H 1.088572 4.305636 2.486840 0.000000 15 O 4.654989 4.876314 5.968151 5.579056 0.000000 16 H 4.075184 5.563343 5.926850 4.765240 1.995514 17 H 4.836148 2.418045 4.730757 5.905541 3.659066 18 S 5.245708 4.270942 5.987608 6.284655 1.683980 19 O 6.452782 5.275207 7.183503 7.505147 2.578559 16 17 18 19 16 H 0.000000 17 H 5.011082 0.000000 18 S 3.578733 2.420807 0.000000 19 O 4.306530 3.059547 1.462941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074493 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 341.0582580923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646386441E-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 0.000034771 -0.000040177 -0.000173242 2 6 -0.000006994 -0.000021737 -0.000064673 3 6 -0.000004397 -0.000027790 -0.000162006 4 6 0.000012345 -0.000132366 -0.000259345 5 1 0.000005252 -0.000004916 0.000021317 6 1 0.000007677 0.000000441 -0.000019670 7 6 0.000010197 -0.000002841 0.000151988 8 6 -0.000075710 0.000020253 -0.000105694 9 1 -0.000012023 -0.000034518 -0.000055706 10 6 -0.000051503 0.000045354 0.000108174 11 6 -0.000049030 0.000041615 0.000241645 12 1 -0.000010217 0.000007171 -0.000017842 13 1 -0.000003890 0.000006720 0.000014620 14 1 0.000010928 -0.000000629 0.000038141 15 8 -0.000029206 -0.000139803 -0.000296559 16 1 0.000002715 -0.000004943 -0.000017012 17 1 -0.000006263 0.000029434 -0.000038841 18 16 0.000444908 0.000004824 0.000193594 19 8 -0.000279559 0.000253910 0.000441109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444908 RMS 0.000129805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044781388 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18332 # 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 0.299871 1.646525 0.409232 2 6 0 -0.868932 0.717373 0.240758 3 6 0 -0.634437 -0.672242 0.264532 4 6 0 0.732920 -1.179486 0.529500 5 1 0 -2.339633 2.280347 -0.017000 6 1 0 0.704415 1.637426 1.439274 7 6 0 -2.159910 1.206132 0.008425 8 6 0 -1.703002 -1.557177 0.049374 9 1 0 0.981138 -1.090799 1.609199 10 6 0 -2.988261 -1.061572 -0.178343 11 6 0 -3.218917 0.318518 -0.196256 12 1 0 -1.531870 -2.631817 0.064376 13 1 0 -3.814363 -1.752332 -0.342829 14 1 0 -4.222535 0.700664 -0.374251 15 8 0 1.327335 1.272552 -0.516204 16 1 0 0.076881 2.692803 0.118020 17 1 0 0.842964 -2.256338 0.305727 18 16 0 1.996722 -0.270856 -0.457742 19 8 0 3.175627 -0.268088 0.408911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502600 0.000000 3 C 2.504106 1.409462 0.000000 4 C 2.861526 2.499475 1.482285 0.000000 5 H 2.747797 2.161547 3.421218 4.659365 0.000000 6 H 1.106673 2.181366 2.916695 2.960320 3.435158 7 C 2.530833 1.399817 2.433300 3.785651 1.089442 8 C 3.795353 2.430202 1.404007 2.511352 3.890539 9 H 3.065451 2.926582 2.143223 1.111408 5.003666 10 C 4.300098 2.798543 2.426562 3.789740 3.408103 11 C 3.809474 2.423323 2.805971 4.288094 2.157323 12 H 4.666735 3.418724 2.164575 2.730363 4.978801 13 H 5.389318 3.887876 3.412831 4.665501 4.306215 14 H 4.686220 3.409570 3.894529 5.376640 2.483615 15 O 1.432470 2.388474 2.870596 2.731174 3.835559 16 H 1.108705 2.193616 3.442523 3.948965 2.455177 17 H 3.941827 3.431875 2.166511 1.105348 5.551088 18 S 2.703201 3.110703 2.757859 1.843217 5.050432 19 O 3.454810 4.166277 3.834158 2.609982 6.090486 6 7 8 9 10 6 H 0.000000 7 C 3.230744 0.000000 8 C 4.234734 2.801128 0.000000 9 H 2.747483 4.207678 3.139295 0.000000 10 C 4.851508 2.421472 1.396198 4.353423 0.000000 11 C 4.450507 1.396871 2.424163 4.783964 1.399347 12 H 5.011762 3.889398 1.088284 3.328127 2.155378 13 H 5.923319 3.407800 2.156329 5.219662 1.089335 14 H 5.333032 2.157860 3.409597 5.849925 2.160390 15 O 2.084480 3.527114 4.184518 3.197283 4.917993 16 H 1.803699 2.688018 4.608148 4.166167 4.855745 17 H 4.057773 4.592857 2.652637 1.754028 4.042285 18 S 2.985007 4.435808 3.949651 2.444579 5.055032 19 O 3.286263 5.549925 5.058857 2.633121 6.242435 11 12 13 14 15 11 C 0.000000 12 H 3.408597 0.000000 13 H 2.159736 2.479735 0.000000 14 H 1.088561 4.305519 2.486921 0.000000 15 O 4.656282 4.874036 5.968002 5.581063 0.000000 16 H 4.074100 5.562602 5.925656 4.764025 1.995743 17 H 4.835364 2.416417 4.729201 5.904702 3.655577 18 S 5.255343 4.277582 5.998057 6.295234 1.683331 19 O 6.449847 5.278868 7.185266 7.502307 2.577904 16 17 18 19 16 H 0.000000 17 H 5.011598 0.000000 18 S 3.577788 2.419955 0.000000 19 O 4.295779 3.066773 1.463186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107274 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 341.0592449564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279401686E-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 0.000029708 -0.000034873 -0.000154714 2 6 -0.000008169 -0.000018579 -0.000059503 3 6 -0.000003132 -0.000024627 -0.000142852 4 6 0.000014504 -0.000119363 -0.000230609 5 1 0.000005393 -0.000005088 0.000018595 6 1 0.000006351 0.000000778 -0.000017588 7 6 0.000013556 -0.000005333 0.000132598 8 6 -0.000069117 0.000019668 -0.000091465 9 1 -0.000011731 -0.000031101 -0.000055850 10 6 -0.000040934 0.000039132 0.000098228 11 6 -0.000039390 0.000035088 0.000213567 12 1 -0.000009519 0.000007050 -0.000015485 13 1 -0.000002545 0.000005978 0.000013361 14 1 0.000012056 -0.000001513 0.000033913 15 8 -0.000018880 -0.000123111 -0.000256397 16 1 0.000002347 -0.000004617 -0.000015451 17 1 -0.000005710 0.000032445 -0.000033883 18 16 0.000396249 0.000006475 0.000189083 19 8 -0.000271037 0.000221591 0.000374451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396249 RMS 0.000115275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051846358 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45259 # 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 0.301643 1.645072 0.400998 2 6 0 -0.867948 0.716058 0.237743 3 6 0 -0.634520 -0.673715 0.256645 4 6 0 0.732332 -1.185403 0.516381 5 1 0 -2.338972 2.281047 -0.005663 6 1 0 0.709059 1.638246 1.429946 7 6 0 -2.160124 1.206585 0.015337 8 6 0 -1.705411 -1.556872 0.044727 9 1 0 0.978382 -1.109361 1.597750 10 6 0 -2.991663 -1.059609 -0.173184 11 6 0 -3.221360 0.320729 -0.184787 12 1 0 -1.535198 -2.631722 0.055084 13 1 0 -3.819341 -1.749170 -0.334702 14 1 0 -4.225860 0.704306 -0.354462 15 8 0 1.326177 1.268279 -0.526654 16 1 0 0.078123 2.690738 0.108015 17 1 0 0.840205 -2.259990 0.280613 18 16 0 2.003036 -0.270683 -0.455988 19 8 0 3.169620 -0.259241 0.427513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.504798 1.409367 0.000000 4 C 2.865378 2.500817 1.482421 0.000000 5 H 2.746395 2.161561 3.421196 4.660656 0.000000 6 H 1.106692 2.181451 2.920103 2.967850 3.429964 7 C 2.530080 1.399929 2.433358 3.786681 1.089447 8 C 3.795740 2.429982 1.404167 2.510586 3.890188 9 H 3.078489 2.930992 2.142383 1.111612 5.007059 10 C 4.300099 2.798575 2.426889 3.789388 3.407939 11 C 3.809013 2.423502 2.806336 4.288560 2.157206 12 H 4.667398 3.418511 2.164633 2.728795 4.978457 13 H 5.389308 3.887900 3.413119 4.664751 4.306090 14 H 4.685515 3.409753 3.894884 5.377084 2.483570 15 O 1.432543 2.388186 2.868663 2.731506 3.838026 16 H 1.108701 2.193454 3.442310 3.952116 2.454204 17 H 3.943862 3.431688 2.166023 1.105423 5.550688 18 S 2.701718 3.114076 2.761699 1.843068 5.056397 19 O 3.442732 4.158025 3.830465 2.608840 6.081553 6 7 8 9 10 6 H 0.000000 7 C 3.227950 0.000000 8 C 4.237603 2.800772 0.000000 9 H 2.765871 4.209260 3.132874 0.000000 10 C 4.852194 2.421287 1.396137 4.347406 0.000000 11 C 4.448753 1.396786 2.424080 4.781258 1.399367 12 H 5.015930 3.889050 1.088293 3.318958 2.155211 13 H 5.924101 3.407641 2.156303 5.211706 1.089327 14 H 5.330082 2.157846 3.409536 5.846765 2.160440 15 O 2.084705 3.528719 4.183119 3.207371 4.918103 16 H 1.803696 2.687201 4.607298 4.179777 4.854664 17 H 4.066252 4.592329 2.651449 1.754391 4.041046 18 S 2.979117 4.442564 3.956966 2.443591 5.064523 19 O 3.264918 5.542988 5.059279 2.625582 6.242021 11 12 13 14 15 11 C 0.000000 12 H 3.408467 0.000000 13 H 2.159755 2.479544 0.000000 14 H 1.088550 4.305400 2.487005 0.000000 15 O 4.657769 4.871949 5.968098 5.583263 0.000000 16 H 4.072991 5.561851 5.924442 4.762779 1.995955 17 H 4.834564 2.414868 4.727676 5.903845 3.651921 18 S 5.264753 4.284249 6.008386 6.305557 1.682717 19 O 6.446386 5.282298 7.186545 7.498869 2.577215 16 17 18 19 16 H 0.000000 17 H 5.012012 0.000000 18 S 3.576788 2.419111 0.000000 19 O 4.285069 3.074207 1.463429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136918 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 341.0610419739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833615672E-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 0.000024753 -0.000029871 -0.000136016 2 6 -0.000009645 -0.000015421 -0.000054004 3 6 -0.000001983 -0.000021620 -0.000123873 4 6 0.000016563 -0.000106446 -0.000201649 5 1 0.000005451 -0.000005206 0.000015949 6 1 0.000005108 0.000001021 -0.000015538 7 6 0.000016191 -0.000007569 0.000113750 8 6 -0.000062662 0.000019097 -0.000077748 9 1 -0.000011456 -0.000027577 -0.000056096 10 6 -0.000030890 0.000033076 0.000088042 11 6 -0.000030563 0.000028996 0.000185823 12 1 -0.000008809 0.000006897 -0.000013210 13 1 -0.000001230 0.000005269 0.000012069 14 1 0.000013065 -0.000002326 0.000029732 15 8 -0.000009918 -0.000106855 -0.000217972 16 1 0.000002006 -0.000004314 -0.000013803 17 1 -0.000005175 0.000035556 -0.000028761 18 16 0.000349290 0.000007532 0.000183753 19 8 -0.000260095 0.000189760 0.000309552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349290 RMS 0.000101208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060972180 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72186 # 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 0.303391 1.643694 0.392675 2 6 0 -0.866900 0.714738 0.234613 3 6 0 -0.634577 -0.675179 0.248726 4 6 0 0.731760 -1.191353 0.503043 5 1 0 -2.338156 2.281683 0.005482 6 1 0 0.713487 1.639311 1.420598 7 6 0 -2.160217 1.206989 0.022141 8 6 0 -1.707800 -1.556573 0.040209 9 1 0 0.975624 -1.128305 1.585950 10 6 0 -2.994983 -1.057694 -0.167875 11 6 0 -3.223659 0.322873 -0.173307 12 1 0 -1.538541 -2.631616 0.046018 13 1 0 -3.824232 -1.746071 -0.326306 14 1 0 -4.228981 0.707850 -0.334669 15 8 0 1.325229 1.264095 -0.536903 16 1 0 0.079295 2.688689 0.097749 17 1 0 0.837451 -2.263456 0.254951 18 16 0 2.009267 -0.270452 -0.454156 19 8 0 3.163223 -0.250496 0.446019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502506 0.000000 3 C 2.505529 1.409270 0.000000 4 C 2.869350 2.502189 1.482562 0.000000 5 H 2.744944 2.161576 3.421167 4.661966 0.000000 6 H 1.106718 2.181519 2.923598 2.975718 3.424576 7 C 2.529302 1.400044 2.433408 3.787722 1.089453 8 C 3.796159 2.429765 1.404329 2.509791 3.889828 9 H 3.091890 2.935612 2.141550 1.111815 5.010692 10 C 4.300114 2.798615 2.427219 3.789012 3.407773 11 C 3.808541 2.423689 2.806700 4.289017 2.157086 12 H 4.668100 3.418297 2.164691 2.727178 4.978106 13 H 5.389314 3.887933 3.413410 4.663968 4.305962 14 H 4.684787 3.409943 3.895235 5.377517 2.483520 15 O 1.432607 2.387983 2.866852 2.731834 3.840581 16 H 1.108700 2.193286 3.442095 3.955338 2.453209 17 H 3.945885 3.431453 2.165532 1.105498 5.550226 18 S 2.700201 3.117264 2.765458 1.842908 5.062089 19 O 3.430662 4.149490 3.826561 2.607772 6.072164 6 7 8 9 10 6 H 0.000000 7 C 3.225021 0.000000 8 C 4.240493 2.800407 0.000000 9 H 2.784916 4.211009 3.126258 0.000000 10 C 4.852817 2.421101 1.396073 4.341268 0.000000 11 C 4.446871 1.396700 2.423991 4.778585 1.399388 12 H 5.020152 3.888694 1.088302 3.309435 2.155042 13 H 5.924811 3.407481 2.156277 5.203554 1.089320 14 H 5.326967 2.157832 3.409472 5.843642 2.160490 15 O 2.084905 3.530457 4.181924 3.217500 4.918447 16 H 1.803698 2.686367 4.606438 4.193757 4.853569 17 H 4.075009 4.591754 2.650301 1.754770 4.039826 18 S 2.973372 4.449077 3.964225 2.442613 5.073876 19 O 3.243822 5.535607 5.059385 2.618317 6.241149 11 12 13 14 15 11 C 0.000000 12 H 3.408332 0.000000 13 H 2.159774 2.479354 0.000000 14 H 1.088539 4.305279 2.487091 0.000000 15 O 4.659451 4.870066 5.968450 5.585657 0.000000 16 H 4.071862 5.561090 5.923212 4.761507 1.996148 17 H 4.833747 2.413406 4.726186 5.902969 3.648092 18 S 5.273938 4.290945 6.018596 6.315622 1.682138 19 O 6.442404 5.285482 7.187333 7.494837 2.576498 16 17 18 19 16 H 0.000000 17 H 5.012311 0.000000 18 S 3.575739 2.418274 0.000000 19 O 4.274426 3.081839 1.463670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163363 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 341.0635658186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310639629E-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 0.000019974 -0.000025210 -0.000117253 2 6 -0.000011372 -0.000012279 -0.000048140 3 6 -0.000000936 -0.000018781 -0.000105115 4 6 0.000018521 -0.000093684 -0.000172469 5 1 0.000005430 -0.000005276 0.000013407 6 1 0.000003955 0.000001172 -0.000013538 7 6 0.000018147 -0.000009531 0.000095619 8 6 -0.000056335 0.000018547 -0.000064685 9 1 -0.000011201 -0.000023944 -0.000056428 10 6 -0.000021379 0.000027253 0.000077535 11 6 -0.000022535 0.000023355 0.000158531 12 1 -0.000008091 0.000006719 -0.000011037 13 1 0.000000047 0.000004598 0.000010728 14 1 0.000013951 -0.000003068 0.000025616 15 8 -0.000002388 -0.000091223 -0.000181470 16 1 0.000001698 -0.000004040 -0.000012081 17 1 -0.000004661 0.000038746 -0.000023468 18 16 0.000304079 0.000007890 0.000177652 19 8 -0.000246904 0.000158756 0.000246595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304079 RMS 0.000087701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073051098 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99113 # 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 0.305110 1.642393 0.384266 2 6 0 -0.865793 0.713414 0.231366 3 6 0 -0.634609 -0.676631 0.240778 4 6 0 0.731205 -1.197330 0.489477 5 1 0 -2.337191 2.282256 0.016418 6 1 0 0.717695 1.640624 1.411236 7 6 0 -2.160190 1.207343 0.028828 8 6 0 -1.710163 -1.556280 0.035830 9 1 0 0.972866 -1.147636 1.573777 10 6 0 -2.998219 -1.055830 -0.162410 11 6 0 -3.225815 0.324946 -0.161822 12 1 0 -1.541895 -2.631504 0.037198 13 1 0 -3.829031 -1.743042 -0.317630 14 1 0 -4.231897 0.711292 -0.314887 15 8 0 1.324493 1.260008 -0.546948 16 1 0 0.080393 2.686659 0.087227 17 1 0 0.834701 -2.266717 0.228724 18 16 0 2.015413 -0.270161 -0.452244 19 8 0 3.156440 -0.241871 0.464425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502463 0.000000 3 C 2.506299 1.409170 0.000000 4 C 2.873439 2.503591 1.482709 0.000000 5 H 2.743445 2.161592 3.421131 4.663299 0.000000 6 H 1.106751 2.181569 2.927177 2.983924 3.418997 7 C 2.528500 1.400162 2.433450 3.788775 1.089459 8 C 3.796610 2.429549 1.404494 2.508968 3.889460 9 H 3.105656 2.940449 2.140726 1.112014 5.014579 10 C 4.300145 2.798665 2.427552 3.788613 3.407603 11 C 3.808059 2.423883 2.807061 4.289466 2.156962 12 H 4.668841 3.418083 2.164750 2.725508 4.977747 13 H 5.389337 3.887975 3.413706 4.663151 4.305833 14 H 4.684036 3.410140 3.895584 5.377938 2.483466 15 O 1.432662 2.387864 2.865164 2.732156 3.843215 16 H 1.108702 2.193112 3.441878 3.958627 2.452197 17 H 3.947886 3.431162 2.165039 1.105574 5.549697 18 S 2.698657 3.120271 2.769136 1.842735 5.067508 19 O 3.418620 4.140682 3.822444 2.606778 6.062335 6 7 8 9 10 6 H 0.000000 7 C 3.221958 0.000000 8 C 4.243398 2.800033 0.000000 9 H 2.804626 4.212937 3.119441 0.000000 10 C 4.853374 2.420912 1.396008 4.335007 0.000000 11 C 4.444861 1.396613 2.423896 4.775952 1.399407 12 H 5.024420 3.888329 1.088312 3.299539 2.154872 13 H 5.925444 3.407320 2.156250 5.195204 1.089312 14 H 5.323685 2.157817 3.409403 5.840567 2.160540 15 O 2.085080 3.532324 4.180939 3.227672 4.919026 16 H 1.803703 2.685517 4.605569 4.208106 4.852463 17 H 4.084035 4.591125 2.649201 1.755164 4.038628 18 S 2.967782 4.455347 3.971428 2.441645 5.083089 19 O 3.222998 5.527796 5.059169 2.611335 6.239814 11 12 13 14 15 11 C 0.000000 12 H 3.408194 0.000000 13 H 2.159796 2.479165 0.000000 14 H 1.088528 4.305155 2.487180 0.000000 15 O 4.661327 4.868395 5.969063 5.588239 0.000000 16 H 4.070716 5.560322 5.921972 4.760212 1.996320 17 H 4.832911 2.412045 4.724737 5.902073 3.644085 18 S 5.282894 4.297666 6.028684 6.325425 1.681593 19 O 6.437906 5.288404 7.187623 7.490218 2.575761 16 17 18 19 16 H 0.000000 17 H 5.012478 0.000000 18 S 3.574649 2.417444 0.000000 19 O 4.263875 3.089664 1.463907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186555 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 341.0667596308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712316559E-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 0.000015426 -0.000020926 -0.000098551 2 6 -0.000013296 -0.000009177 -0.000041907 3 6 0.000000021 -0.000016122 -0.000086621 4 6 0.000020386 -0.000081136 -0.000143131 5 1 0.000005341 -0.000005303 0.000010978 6 1 0.000002897 0.000001227 -0.000011603 7 6 0.000019463 -0.000011217 0.000078334 8 6 -0.000050154 0.000018024 -0.000052391 9 1 -0.000010969 -0.000020200 -0.000056829 10 6 -0.000012411 0.000021709 0.000066684 11 6 -0.000015303 0.000018178 0.000131800 12 1 -0.000007365 0.000006519 -0.000008993 13 1 0.000001282 0.000003969 0.000009321 14 1 0.000014713 -0.000003737 0.000021610 15 8 0.000003715 -0.000076407 -0.000147004 16 1 0.000001428 -0.000003795 -0.000010297 17 1 -0.000004165 0.000041991 -0.000018002 18 16 0.000260619 0.000007530 0.000170818 19 8 -0.000231626 0.000128871 0.000185785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260619 RMS 0.000074876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089546893 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26040 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26040 2 -0.07510 -13.99113 3 -0.07506 -13.72186 4 -0.07500 -13.45259 5 -0.07494 -13.18332 6 -0.07487 -12.91405 7 -0.07479 -12.64478 8 -0.07470 -12.37551 9 -0.07460 -12.10624 10 -0.07450 -11.83697 11 -0.07439 -11.56770 12 -0.07426 -11.29843 13 -0.07414 -11.02916 14 -0.07400 -10.75990 15 -0.07385 -10.49063 16 -0.07370 -10.22138 17 -0.07353 -9.95213 18 -0.07336 -9.68288 19 -0.07318 -9.41365 20 -0.07299 -9.14442 21 -0.07278 -8.87520 22 -0.07257 -8.60599 23 -0.07234 -8.33680 24 -0.07210 -8.06761 25 -0.07183 -7.79844 26 -0.07156 -7.52931 27 -0.07125 -7.26022 28 -0.07092 -6.99122 29 -0.07056 -6.72230 30 -0.07015 -6.45347 31 -0.06967 -6.18466 32 -0.06911 -5.91580 33 -0.06845 -5.64689 34 -0.06767 -5.37798 35 -0.06674 -5.10916 36 -0.06563 -4.84061 37 -0.06426 -4.57236 38 -0.06253 -4.30414 39 -0.06031 -4.03597 40 -0.05742 -3.76791 41 -0.05368 -3.49944 42 -0.04899 -3.23052 43 -0.04347 -2.96139 44 -0.03735 -2.69219 45 -0.03091 -2.42295 46 -0.02447 -2.15370 47 -0.01835 -1.88445 48 -0.01287 -1.61520 49 -0.00830 -1.34596 50 -0.00479 -1.07673 51 -0.00238 -0.80751 52 -0.00092 -0.53832 53 -0.00020 -0.26919 54 0.00000 0.00000 55 -0.00015 0.26919 56 -0.00050 0.53837 57 -0.00098 0.80758 58 -0.00151 1.07680 59 -0.00207 1.34603 60 -0.00262 1.61526 61 -0.00315 1.88450 62 -0.00365 2.15374 63 -0.00411 2.42298 64 -0.00454 2.69223 65 -0.00494 2.96147 66 -0.00531 3.23073 67 -0.00564 3.49998 68 -0.00595 3.76924 69 -0.00623 4.03850 70 -0.00649 4.30776 71 -0.00673 4.57702 72 -0.00695 4.84629 73 -0.00716 5.11556 74 -0.00734 5.38482 75 -0.00752 5.65409 76 -0.00768 5.92336 77 -0.00784 6.19263 78 -0.00798 6.46190 79 -0.00811 6.73117 80 -0.00823 7.00044 81 -0.00835 7.26971 82 -0.00846 7.53898 83 -0.00856 7.80825 84 -0.00865 8.07751 85 -0.00874 8.34677 86 -0.00882 8.61602 87 -0.00890 8.88527 88 -0.00897 9.15452 89 -0.00904 9.42377 90 -0.00910 9.69302 91 -0.00917 9.96226 92 -0.00922 10.23151 93 -0.00928 10.50076 94 -0.00933 10.77001 95 -0.00938 11.03927 96 -0.00943 11.30852 97 -0.00948 11.57777 98 -0.00952 11.84701 99 -0.00956 12.11626 -------------------------------------------------------------------------- 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 0.305110 1.642393 0.384266 2 6 0 -0.865793 0.713414 0.231366 3 6 0 -0.634609 -0.676631 0.240778 4 6 0 0.731205 -1.197330 0.489477 5 1 0 -2.337191 2.282256 0.016418 6 1 0 0.717695 1.640624 1.411236 7 6 0 -2.160190 1.207343 0.028828 8 6 0 -1.710163 -1.556280 0.035830 9 1 0 0.972866 -1.147636 1.573777 10 6 0 -2.998219 -1.055830 -0.162410 11 6 0 -3.225815 0.324946 -0.161822 12 1 0 -1.541895 -2.631504 0.037198 13 1 0 -3.829031 -1.743042 -0.317630 14 1 0 -4.231897 0.711292 -0.314887 15 8 0 1.324493 1.260008 -0.546948 16 1 0 0.080393 2.686659 0.087227 17 1 0 0.834701 -2.266717 0.228724 18 16 0 2.015413 -0.270161 -0.452244 19 8 0 3.156440 -0.241871 0.464425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502463 0.000000 3 C 2.506299 1.409170 0.000000 4 C 2.873439 2.503591 1.482709 0.000000 5 H 2.743445 2.161592 3.421131 4.663299 0.000000 6 H 1.106751 2.181569 2.927177 2.983924 3.418997 7 C 2.528500 1.400162 2.433450 3.788775 1.089459 8 C 3.796610 2.429549 1.404494 2.508968 3.889460 9 H 3.105656 2.940449 2.140726 1.112014 5.014579 10 C 4.300145 2.798665 2.427552 3.788613 3.407603 11 C 3.808059 2.423883 2.807061 4.289466 2.156962 12 H 4.668841 3.418083 2.164750 2.725508 4.977747 13 H 5.389337 3.887975 3.413706 4.663151 4.305833 14 H 4.684036 3.410140 3.895584 5.377938 2.483466 15 O 1.432662 2.387864 2.865164 2.732156 3.843215 16 H 1.108702 2.193112 3.441878 3.958627 2.452197 17 H 3.947886 3.431162 2.165039 1.105574 5.549697 18 S 2.698657 3.120271 2.769136 1.842735 5.067508 19 O 3.418620 4.140682 3.822444 2.606778 6.062335 6 7 8 9 10 6 H 0.000000 7 C 3.221958 0.000000 8 C 4.243398 2.800033 0.000000 9 H 2.804626 4.212937 3.119441 0.000000 10 C 4.853374 2.420912 1.396008 4.335007 0.000000 11 C 4.444861 1.396613 2.423896 4.775952 1.399407 12 H 5.024420 3.888329 1.088312 3.299539 2.154872 13 H 5.925444 3.407320 2.156250 5.195204 1.089312 14 H 5.323685 2.157817 3.409403 5.840567 2.160540 15 O 2.085080 3.532324 4.180939 3.227672 4.919026 16 H 1.803703 2.685517 4.605569 4.208106 4.852463 17 H 4.084035 4.591125 2.649201 1.755164 4.038628 18 S 2.967782 4.455347 3.971428 2.441645 5.083089 19 O 3.222998 5.527796 5.059169 2.611335 6.239814 11 12 13 14 15 11 C 0.000000 12 H 3.408194 0.000000 13 H 2.159796 2.479165 0.000000 14 H 1.088528 4.305155 2.487180 0.000000 15 O 4.661327 4.868395 5.969063 5.588239 0.000000 16 H 4.070716 5.560322 5.921972 4.760212 1.996320 17 H 4.832911 2.412045 4.724737 5.902073 3.644085 18 S 5.282894 4.297666 6.028684 6.325425 1.681593 19 O 6.437906 5.288404 7.187623 7.490218 2.575761 16 17 18 19 16 H 0.000000 17 H 5.012478 0.000000 18 S 3.574649 2.417444 0.000000 19 O 4.263875 3.089664 1.463907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186555 0.6905486 0.5684770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018025 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863603 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.123435 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.792093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.110839 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845719 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810688 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.699612 Mulliken charges: 1 1 C -0.018025 2 C -0.102346 3 C 0.092983 4 C -0.611402 5 H 0.149115 6 H 0.136397 7 C -0.123435 8 C -0.206676 9 H 0.207907 10 C -0.110839 11 C -0.167083 12 H 0.153933 13 H 0.146014 14 H 0.151022 15 O -0.562150 16 H 0.154281 17 H 0.189312 18 S 1.220602 19 O -0.699612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272654 2 C -0.102346 3 C 0.092983 4 C -0.214183 7 C 0.025681 8 C -0.052744 10 C 0.035176 11 C -0.016061 15 O -0.562150 18 S 1.220602 19 O -0.699612 APT charges: 1 1 C -0.018025 2 C -0.102346 3 C 0.092983 4 C -0.611402 5 H 0.149115 6 H 0.136397 7 C -0.123435 8 C -0.206676 9 H 0.207907 10 C -0.110839 11 C -0.167083 12 H 0.153933 13 H 0.146014 14 H 0.151022 15 O -0.562150 16 H 0.154281 17 H 0.189312 18 S 1.220602 19 O -0.699612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.272654 2 C -0.102346 3 C 0.092983 4 C -0.214183 7 C 0.025681 8 C -0.052744 10 C 0.035176 11 C -0.016061 15 O -0.562150 18 S 1.220602 19 O -0.699612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667596308D+02 E-N=-6.103377352998D+02 KE=-3.436847970692D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.621 95.101 11.358 -2.423 30.589 This type of calculation cannot be archived. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 54 minutes 55.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 14:19:56 2017.