Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10440. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(3,4)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=4/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=3,102=4/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=3,102=4/23(-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 -1.76471 0.72755 0. C -0.88345 0.02365 0.79477 C 0.95192 0.74422 0.03119 C 0.95096 2.12595 0.03105 C -0.88577 2.844 0.79481 C -1.76582 2.13868 -0.00001 H 1.47996 0.18854 0.79595 H -0.56864 0.39378 1.76551 H -0.76883 -1.04667 0.68588 H -2.35219 2.65551 -0.75923 H -2.35031 0.20978 -0.75917 H 1.47816 2.68259 0.79566 H 0.78696 2.67797 -0.88655 H -0.77265 3.91445 0.6858 H -0.57031 2.47435 1.76552 H 0.78904 0.19183 -0.88639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764706 0.727554 0.000000 2 6 0 -0.883449 0.023651 0.794766 3 6 0 0.951920 0.744220 0.031188 4 6 0 0.950957 2.125948 0.031045 5 6 0 -0.885769 2.844000 0.794808 6 6 0 -1.765816 2.138680 -0.000006 7 1 0 1.479955 0.188537 0.795952 8 1 0 -0.568637 0.393784 1.765508 9 1 0 -0.768835 -1.046669 0.685881 10 1 0 -2.352194 2.655510 -0.759233 11 1 0 -2.350312 0.209781 -0.759174 12 1 0 1.478160 2.682591 0.795658 13 1 0 0.786961 2.677965 -0.886551 14 1 0 -0.772654 3.914453 0.685801 15 1 0 -0.570311 2.474348 1.765518 16 1 0 0.789041 0.191825 -0.886392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379763 0.000000 3 C 2.716856 2.114439 0.000000 4 C 3.054717 2.892744 1.381728 0.000000 5 C 2.425612 2.820350 2.892973 2.114827 0.000000 6 C 1.411126 2.425610 3.054764 2.716980 1.379742 7 H 3.384066 2.369149 1.082806 2.149066 3.556422 8 H 2.158472 1.085562 2.332973 2.884080 2.654504 9 H 2.147105 1.081932 2.568444 3.667696 3.893950 10 H 2.153739 3.390989 3.898072 3.437409 2.144988 11 H 1.089664 2.145008 3.437300 3.898015 3.390996 12 H 3.869292 3.556285 2.149099 1.082787 2.369433 13 H 3.331828 3.558438 2.146818 1.083328 2.377512 14 H 3.407465 3.893904 3.667840 2.568714 1.081918 15 H 2.755889 2.654493 2.884169 2.333246 1.085557 16 H 2.755779 2.377351 1.083339 2.146797 3.558856 6 7 8 9 10 6 C 0.000000 7 H 3.869320 0.000000 8 H 2.755892 2.275718 0.000000 9 H 3.407471 2.568055 1.811237 0.000000 10 H 1.089669 4.815592 3.830248 4.278026 0.000000 11 H 2.153746 4.133983 3.095520 2.483530 2.445730 12 H 3.384125 2.494055 3.220035 4.355275 4.134009 13 H 2.755623 3.083555 3.753471 4.331967 3.141816 14 H 2.147108 4.355322 3.688157 4.961123 2.483547 15 H 2.158467 3.220028 2.080565 3.688169 3.095528 16 H 3.332149 1.818696 2.986076 2.536314 3.994155 11 12 13 14 15 11 H 0.000000 12 H 4.815547 0.000000 13 H 3.993825 1.818682 0.000000 14 H 4.278031 2.568213 2.536453 0.000000 15 H 3.830240 2.276011 2.986154 1.811252 0.000000 16 H 3.141981 3.083519 2.486141 4.332279 3.753715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993893 3.8661900 2.4557367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0476131724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208290 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153940 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268452 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153886 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865349 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856158 0.000000 0.000000 0.000000 14 H 0.000000 0.865343 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.856158 Mulliken charges: 1 1 C -0.153940 2 C -0.268399 3 C -0.280288 4 C -0.280328 5 C -0.268452 6 C -0.153886 7 H 0.137447 8 H 0.149198 9 H 0.134651 10 H 0.137500 11 H 0.137504 12 H 0.137450 13 H 0.143842 14 H 0.134657 15 H 0.149201 16 H 0.143842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 2 C 0.015450 3 C 0.001001 4 C 0.000964 5 C 0.015406 6 C -0.016386 APT charges: 1 1 C -0.153940 2 C -0.268399 3 C -0.280288 4 C -0.280328 5 C -0.268452 6 C -0.153886 7 H 0.137447 8 H 0.149198 9 H 0.134651 10 H 0.137500 11 H 0.137504 12 H 0.137450 13 H 0.143842 14 H 0.134657 15 H 0.149201 16 H 0.143842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 2 C 0.015450 3 C 0.001001 4 C 0.000964 5 C 0.015406 6 C -0.016386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5322 Y= 0.0002 Z= 0.1474 Tot= 0.5523 N-N= 1.440476131724D+02 E-N=-2.461451829649D+02 KE=-2.102712921779D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.491 -0.003 60.143 7.636 0.007 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013816 0.000071875 -0.000039111 2 6 0.000042693 -0.000030063 0.000019212 3 6 -0.000013864 -0.000081044 0.000010686 4 6 -0.000036000 0.000081310 0.000015247 5 6 0.000059982 0.000024314 0.000013533 6 6 -0.000018294 -0.000070754 -0.000042291 7 1 -0.000001390 0.000005292 0.000006898 8 1 0.000012185 0.000003300 -0.000002322 9 1 -0.000001422 -0.000001183 0.000001872 10 1 -0.000006578 -0.000000350 0.000004211 11 1 -0.000005671 0.000000289 0.000003847 12 1 -0.000006261 -0.000005030 0.000012343 13 1 -0.000006837 0.000003642 -0.000003132 14 1 -0.000006056 0.000004591 0.000005562 15 1 0.000015380 -0.000001603 -0.000006225 16 1 -0.000014052 -0.000004584 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081310 RMS 0.000028035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 4 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 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 -1.234751 -0.700635 -0.283081 2 6 0 -0.334575 -1.405509 0.509407 3 6 0 1.467341 -0.697130 -0.243149 4 6 0 1.466373 0.699204 -0.243294 5 6 0 -0.336894 1.405120 0.509451 6 6 0 -1.235853 0.698799 -0.283087 7 1 0 2.021795 -1.242815 0.510761 8 1 0 -0.050365 -1.044168 1.493661 9 1 0 -0.232067 -2.477518 0.401606 10 1 0 -1.825857 1.224124 -1.033374 11 1 0 -1.823968 -1.226909 -1.033316 12 1 0 2.020004 1.245890 0.510465 13 1 0 1.328584 1.241274 -1.171631 14 1 0 -0.235878 2.477242 0.401524 15 1 0 -0.052037 1.044210 1.493668 16 1 0 1.330671 -1.239535 -1.171471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391115 0.000000 3 C 2.702390 2.077268 0.000000 4 C 3.042566 2.870504 1.396335 0.000000 5 C 2.422491 2.810630 2.870737 2.077671 0.000000 6 C 1.399435 2.422490 3.042609 2.702519 1.391090 7 H 3.395473 2.361979 1.083315 2.156046 3.546121 8 H 2.162776 1.086323 2.332462 2.890823 2.655142 9 H 2.152088 1.082281 2.544303 3.659530 3.885550 10 H 2.148731 3.393975 3.893691 3.426156 2.151762 11 H 1.089492 2.151786 3.426039 3.893635 3.393980 12 H 3.874546 3.545977 2.156084 1.083294 2.362271 13 H 3.336348 3.549288 2.153774 1.083805 2.372067 14 H 3.400785 3.885503 3.659672 2.544577 1.082266 15 H 2.756834 2.655130 2.890901 2.332732 1.086316 16 H 2.767859 2.371907 1.083819 2.153750 3.549715 6 7 8 9 10 6 C 0.000000 7 H 3.874574 0.000000 8 H 2.756837 2.302043 0.000000 9 H 3.400791 2.572217 1.811102 0.000000 10 H 1.089497 4.824372 3.831896 4.278024 0.000000 11 H 2.148738 4.144190 3.092680 2.481365 2.451034 12 H 3.395532 2.488706 3.239980 4.352866 4.144220 13 H 2.767693 3.079234 3.772072 4.328986 3.157516 14 H 2.152092 4.352913 3.691546 4.954762 2.481385 15 H 2.162772 3.239964 2.088378 3.691554 3.092693 16 H 3.336677 1.818672 3.008050 2.539553 4.006539 11 12 13 14 15 11 H 0.000000 12 H 4.824325 0.000000 13 H 4.006200 1.818662 0.000000 14 H 4.278029 2.572373 2.539680 0.000000 15 H 3.831888 2.302329 3.008117 1.811121 0.000000 16 H 3.157688 3.079192 2.480810 4.329299 3.772312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151884 3.9046399 2.4737487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1649927638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 1.004821 -2.709931 -0.530626 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111542672238 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002154456 0.005767485 -0.002651071 2 6 0.015866319 0.003654212 -0.003200194 3 6 -0.014018786 -0.008254307 0.005674704 4 6 -0.014048411 0.008232096 0.005677529 5 6 0.015884059 -0.003634448 -0.003204184 6 6 -0.002150626 -0.005769724 -0.002653912 7 1 0.000797498 0.000329937 -0.000476372 8 1 -0.001137248 -0.000422124 0.000475231 9 1 0.000254475 0.000203227 -0.000171339 10 1 -0.000449602 0.000180804 0.000573229 11 1 -0.000448187 -0.000181595 0.000572835 12 1 0.000793279 -0.000328605 -0.000471051 13 1 0.000851224 -0.000316821 -0.000226023 14 1 0.000250424 -0.000199379 -0.000167832 15 1 -0.001134251 0.000421840 0.000471404 16 1 0.000844289 0.000317403 -0.000222953 ------------------------------------------------------------------- Cartesian Forces: Max 0.015884059 RMS 0.005090173 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 = 0.000020167 at pt 45 Maximum DWI gradient std dev = 0.028052615 at pt 34 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 -1.237030 -0.694443 -0.285905 2 6 0 -0.317294 -1.401508 0.505626 3 6 0 1.451931 -0.705841 -0.236884 4 6 0 1.450931 0.707894 -0.237023 5 6 0 -0.319593 1.401142 0.505660 6 6 0 -1.238125 0.692605 -0.285911 7 1 0 2.033664 -1.239436 0.505413 8 1 0 -0.064998 -1.049220 1.502192 9 1 0 -0.229238 -2.475302 0.399496 10 1 0 -1.832330 1.226905 -1.025978 11 1 0 -1.830419 -1.229700 -1.025929 12 1 0 2.031816 1.242522 0.505167 13 1 0 1.339930 1.238007 -1.176064 14 1 0 -0.233091 2.475044 0.399447 15 1 0 -0.066629 1.049238 1.502176 16 1 0 1.341948 -1.236255 -1.175888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404413 0.000000 3 C 2.689432 2.040939 0.000000 4 C 3.032173 2.850916 1.413735 0.000000 5 C 2.420690 2.802651 2.851148 2.041305 0.000000 6 C 1.387048 2.420696 3.032236 2.689544 1.404390 7 H 3.408905 2.356537 1.083577 2.163996 3.537014 8 H 2.167214 1.086694 2.333103 2.900062 2.657474 9 H 2.157980 1.082613 2.522360 3.655251 3.878950 10 H 2.143285 3.398485 3.891600 3.416376 2.159779 11 H 1.089150 2.159798 3.416262 3.891516 3.398483 12 H 3.881106 3.536837 2.164030 1.083560 2.356753 13 H 3.341776 3.541399 2.161747 1.084039 2.368295 14 H 3.394591 3.878920 3.655441 2.522667 1.082603 15 H 2.758168 2.657461 2.900114 2.333307 1.086679 16 H 2.781503 2.368096 1.084050 2.161726 3.541777 6 7 8 9 10 6 C 0.000000 7 H 3.881182 0.000000 8 H 2.758168 2.331122 0.000000 9 H 3.394594 2.580564 1.810145 0.000000 10 H 1.089154 4.834657 3.833517 4.278810 0.000000 11 H 2.143290 4.156469 3.088799 2.479342 2.456606 12 H 3.408919 2.481959 3.262326 4.352672 4.156474 13 H 2.781403 3.073492 3.791871 4.328203 3.175828 14 H 2.157985 4.352789 3.696585 4.950348 2.479365 15 H 2.167221 3.262330 2.098458 3.696583 3.088823 16 H 3.342055 1.818035 3.030939 2.546703 4.020656 11 12 13 14 15 11 H 0.000000 12 H 4.834563 0.000000 13 H 4.020352 1.818039 0.000000 14 H 4.278818 2.580716 2.546937 0.000000 15 H 3.833514 2.331278 3.031008 1.810151 0.000000 16 H 3.175916 3.073467 2.474263 4.328530 3.792044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260906 3.9383935 2.4887656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2409875414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000198 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107277090594 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004040526 0.010460876 -0.005182502 2 6 0.032949978 0.007881358 -0.007436896 3 6 -0.029520637 -0.016315127 0.012102890 4 6 -0.029550934 0.016271991 0.012104179 5 6 0.032965282 -0.007832159 -0.007443013 6 6 -0.004026749 -0.010466847 -0.005182030 7 1 0.001762182 0.000649571 -0.000960467 8 1 -0.002349999 -0.000872561 0.001118734 9 1 0.000487079 0.000406539 -0.000358176 10 1 -0.001048395 0.000452765 0.001259368 11 1 -0.001046668 -0.000454397 0.001258719 12 1 0.001761357 -0.000646986 -0.000958084 13 1 0.001761317 -0.000634658 -0.000541683 14 1 0.000486910 -0.000405845 -0.000357515 15 1 -0.002349058 0.000868141 0.001118524 16 1 0.001758862 0.000637338 -0.000542048 ------------------------------------------------------------------- Cartesian Forces: Max 0.032965282 RMS 0.010526619 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 = 0.000013516 at pt 17 Maximum DWI gradient std dev = 0.010507934 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 -1.239131 -0.689090 -0.288635 2 6 0 -0.299919 -1.397404 0.501598 3 6 0 1.436335 -0.714376 -0.230452 4 6 0 1.435320 0.716406 -0.230590 5 6 0 -0.302211 1.397064 0.501628 6 6 0 -1.240219 0.687249 -0.288641 7 1 0 2.045058 -1.235543 0.499763 8 1 0 -0.079465 -1.054547 1.509709 9 1 0 -0.226229 -2.472964 0.397276 10 1 0 -1.839291 1.229966 -1.017934 11 1 0 -1.837369 -1.232772 -1.017888 12 1 0 2.043207 1.238645 0.499528 13 1 0 1.350796 1.234174 -1.179860 14 1 0 -0.230079 2.472711 0.397229 15 1 0 -0.081094 1.054538 1.509691 16 1 0 1.352802 -1.232403 -1.179684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417143 0.000000 3 C 2.676218 2.004246 0.000000 4 C 3.021833 2.831138 1.430782 0.000000 5 C 2.419581 2.794468 2.831371 2.004608 0.000000 6 C 1.376340 2.419590 3.021900 2.676328 1.417117 7 H 3.421414 2.350557 1.084145 2.171473 3.527079 8 H 2.170812 1.087400 2.332708 2.908520 2.660119 9 H 2.163019 1.083118 2.500159 3.650622 3.872180 10 H 2.138889 3.403192 3.889771 3.406865 2.167857 11 H 1.088710 2.167877 3.406748 3.889682 3.403186 12 H 3.887301 3.526896 2.171510 1.084128 2.350763 13 H 3.346782 3.532331 2.169225 1.084593 2.363550 14 H 3.389038 3.872151 3.650814 2.500464 1.083106 15 H 2.759577 2.660105 2.908565 2.332901 1.087385 16 H 2.794150 2.363350 1.084607 2.169203 3.532701 6 7 8 9 10 6 C 0.000000 7 H 3.887384 0.000000 8 H 2.759577 2.359311 0.000000 9 H 3.389042 2.588524 1.808578 0.000000 10 H 1.088714 4.844616 3.834705 4.279776 0.000000 11 H 2.138894 4.168514 3.083948 2.477204 2.462739 12 H 3.421423 2.474188 3.284042 4.351648 4.168520 13 H 2.794058 3.066371 3.810206 4.326342 3.194197 14 H 2.163024 4.351770 3.701600 4.945676 2.477228 15 H 2.170823 3.284045 2.109086 3.701595 3.083978 16 H 3.347056 1.816527 3.052189 2.553260 4.034710 11 12 13 14 15 11 H 0.000000 12 H 4.844515 0.000000 13 H 4.034409 1.816535 0.000000 14 H 4.279782 2.588671 2.553498 0.000000 15 H 3.834703 2.359445 3.052256 1.808586 0.000000 16 H 3.194272 3.066348 2.466577 4.326665 3.810368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373235 3.9732531 2.5036568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3274151941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000155 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100349473804 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004979212 0.012406858 -0.006891809 2 6 0.046296746 0.011458787 -0.011358663 3 6 -0.041974715 -0.021986487 0.017464547 4 6 -0.042011111 0.021925991 0.017466552 5 6 0.046316683 -0.011390330 -0.011363948 6 6 -0.004962951 -0.012415023 -0.006891077 7 1 0.002371397 0.000981416 -0.001338110 8 1 -0.003168523 -0.001237939 0.001417708 9 1 0.000728761 0.000572092 -0.000530505 10 1 -0.001591876 0.000714557 0.001901813 11 1 -0.001589679 -0.000717077 0.001901252 12 1 0.002371766 -0.000978186 -0.001336426 13 1 0.002316819 -0.000961996 -0.000664286 14 1 0.000729897 -0.000571079 -0.000530483 15 1 -0.003168783 0.001232225 0.001417649 16 1 0.002314782 0.000966192 -0.000664213 ------------------------------------------------------------------- Cartesian Forces: Max 0.046316683 RMS 0.014743864 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 = 0.000021079 at pt 28 Maximum DWI gradient std dev = 0.006490983 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 -1.240875 -0.684747 -0.291161 2 6 0 -0.282452 -1.393020 0.497116 3 6 0 1.420385 -0.722456 -0.223770 4 6 0 1.419356 0.724464 -0.223907 5 6 0 -0.284736 1.392706 0.497145 6 6 0 -1.241958 0.682902 -0.291167 7 1 0 2.055491 -1.231116 0.494035 8 1 0 -0.093201 -1.059978 1.515964 9 1 0 -0.222726 -2.470403 0.394780 10 1 0 -1.846696 1.233360 -1.009139 11 1 0 -1.844765 -1.236177 -1.009095 12 1 0 2.053644 1.234232 0.493807 13 1 0 1.360710 1.229811 -1.182802 14 1 0 -0.226570 2.470155 0.394733 15 1 0 -0.094833 1.059945 1.515946 16 1 0 1.362708 -1.228022 -1.182626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428848 0.000000 3 C 2.662381 1.966973 0.000000 4 C 3.011184 2.810652 1.446920 0.000000 5 C 2.418975 2.785727 2.810883 1.967331 0.000000 6 C 1.367650 2.418986 3.011253 2.662488 1.428821 7 H 3.432358 2.343544 1.085052 2.178164 3.515837 8 H 2.173397 1.088478 2.330565 2.915341 2.662768 9 H 2.166960 1.083879 2.477445 3.645049 3.864963 10 H 2.135800 3.407863 3.887909 3.397449 2.175776 11 H 1.088203 2.175797 3.397329 3.887816 3.407854 12 H 3.892623 3.515652 2.178202 1.085034 2.343746 13 H 3.350941 3.521555 2.175926 1.085493 2.357170 14 H 3.384179 3.864935 3.645239 2.477746 1.083867 15 H 2.760978 2.662754 2.915382 2.330753 1.088462 16 H 2.805085 2.356970 1.085509 2.175902 3.521919 6 7 8 9 10 6 C 0.000000 7 H 3.892708 0.000000 8 H 2.760977 2.385478 0.000000 9 H 3.384183 2.595372 1.806413 0.000000 10 H 1.088207 4.853888 3.835399 4.280903 0.000000 11 H 2.135805 4.179883 3.078139 2.474912 2.469537 12 H 3.432366 2.465349 3.304111 4.349252 4.179892 13 H 2.804996 3.057886 3.826269 4.322919 3.212106 14 H 2.166966 4.349376 3.706317 4.940560 2.474939 15 H 2.173411 3.304113 2.119924 3.706310 3.078173 16 H 3.351211 1.814153 3.070879 2.558383 4.048304 11 12 13 14 15 11 H 0.000000 12 H 4.853784 0.000000 13 H 4.048004 1.814165 0.000000 14 H 4.280909 2.595514 2.558618 0.000000 15 H 3.835397 2.385603 3.070945 1.806423 0.000000 16 H 3.212174 3.057861 2.457834 4.323237 3.826423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499934 4.0105379 2.5190165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4351481846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000109 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915705435047E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.14D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004801461 0.011834724 -0.007532455 2 6 0.054815825 0.014282351 -0.014774713 3 6 -0.050512891 -0.024511039 0.021346174 4 6 -0.050553993 0.024439842 0.021349142 5 6 0.054842144 -0.014202581 -0.014780326 6 6 -0.004786808 -0.011843216 -0.007531652 7 1 0.002527192 0.001273884 -0.001560655 8 1 -0.003499006 -0.001460395 0.001365825 9 1 0.001000076 0.000720569 -0.000699622 10 1 -0.001981286 0.000926253 0.002431665 11 1 -0.001978733 -0.000929437 0.002431144 12 1 0.002528607 -0.001270478 -0.001559247 13 1 0.002450326 -0.001250170 -0.000575761 14 1 0.001002098 -0.000719312 -0.000699954 15 1 -0.003500187 0.001454218 0.001366106 16 1 0.002448095 0.001254786 -0.000575671 ------------------------------------------------------------------- Cartesian Forces: Max 0.054842144 RMS 0.017443958 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 = 0.000018809 at pt 45 Maximum DWI gradient std dev = 0.004525136 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # 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 -1.242232 -0.681331 -0.293465 2 6 0 -0.264944 -1.388352 0.492160 3 6 0 1.404102 -0.730009 -0.216840 4 6 0 1.403060 0.731994 -0.216976 5 6 0 -0.267219 1.388062 0.492187 6 6 0 -1.243311 0.679484 -0.293470 7 1 0 2.064650 -1.226207 0.488380 8 1 0 -0.105896 -1.065396 1.520838 9 1 0 -0.218587 -2.467602 0.391946 10 1 0 -1.854417 1.237052 -0.999601 11 1 0 -1.852476 -1.239882 -0.999559 12 1 0 2.062809 1.229335 0.488156 13 1 0 1.369393 1.224971 -1.184795 14 1 0 -0.222423 2.467358 0.391897 15 1 0 -0.107534 1.065341 1.520822 16 1 0 1.371383 -1.223165 -1.184618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439505 0.000000 3 C 2.647891 1.929199 0.000000 4 C 3.000152 2.789441 1.462004 0.000000 5 C 2.418737 2.776415 2.789670 1.929552 0.000000 6 C 1.360815 2.418751 3.000223 2.647997 1.439477 7 H 3.441459 2.335234 1.086218 2.183982 3.503146 8 H 2.174962 1.089851 2.326393 2.920199 2.665259 9 H 2.169885 1.084884 2.454173 3.638398 3.857274 10 H 2.133915 3.412407 3.885871 3.388029 2.183445 11 H 1.087633 2.183466 3.387908 3.885775 3.412395 12 H 3.896778 3.502961 2.184021 1.086199 2.335432 13 H 3.353960 3.508945 2.181763 1.086661 2.348907 14 H 3.379937 3.857247 3.638585 2.454467 1.084870 15 H 2.762253 2.665245 2.920239 2.326577 1.089835 16 H 2.814023 2.348710 1.086677 2.181738 3.509302 6 7 8 9 10 6 C 0.000000 7 H 3.896864 0.000000 8 H 2.762251 2.408963 0.000000 9 H 3.379941 2.600680 1.803684 0.000000 10 H 1.087637 4.862182 3.835519 4.282149 0.000000 11 H 2.133919 4.190230 3.071382 2.472484 2.476934 12 H 3.441468 2.455543 3.321974 4.345270 4.190244 13 H 2.813936 3.048142 3.839624 4.317741 3.229148 14 H 2.169892 4.345392 3.710584 4.934961 2.472514 15 H 2.174978 3.321974 2.130738 3.710577 3.071420 16 H 3.354227 1.810953 3.086542 2.561676 4.061118 11 12 13 14 15 11 H 0.000000 12 H 4.862077 0.000000 13 H 4.060819 1.810969 0.000000 14 H 4.282155 2.600818 2.561906 0.000000 15 H 3.835518 2.409083 3.086610 1.803697 0.000000 16 H 3.229209 3.048115 2.448137 4.318052 3.839774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644546 4.0505542 2.5349992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5678498917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000062 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816906901361E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.24D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003912134 0.010016716 -0.007434171 2 6 0.059512880 0.016376239 -0.017614136 3 6 -0.055830846 -0.024756929 0.023964084 4 6 -0.055875191 0.024680384 0.023968756 5 6 0.059546361 -0.016291613 -0.017620846 6 6 -0.003900825 -0.010024304 -0.007433299 7 1 0.002355502 0.001501071 -0.001639380 8 1 -0.003459183 -0.001559025 0.001101817 9 1 0.001280497 0.000845094 -0.000861889 10 1 -0.002224686 0.001083761 0.002848007 11 1 -0.002221885 -0.001087369 0.002847486 12 1 0.002357667 -0.001497952 -0.001638195 13 1 0.002276111 -0.001475340 -0.000364064 14 1 0.001283196 -0.000843577 -0.000862465 15 1 -0.003461035 0.001553014 0.001102317 16 1 0.002273572 0.001479832 -0.000364022 ------------------------------------------------------------------- Cartesian Forces: Max 0.059546361 RMS 0.018982187 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 = 0.000013987 at pt 45 Maximum DWI gradient std dev = 0.003300212 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # 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 -1.243198 -0.678705 -0.295545 2 6 0 -0.247450 -1.383427 0.486738 3 6 0 1.387536 -0.737004 -0.209680 4 6 0 1.386481 0.738966 -0.209814 5 6 0 -0.249714 1.383162 0.486763 6 6 0 -1.244274 0.676856 -0.295550 7 1 0 2.072339 -1.220887 0.482943 8 1 0 -0.117334 -1.070710 1.524309 9 1 0 -0.213731 -2.464567 0.388726 10 1 0 -1.862349 1.241001 -0.989322 11 1 0 -1.860399 -1.243844 -0.989282 12 1 0 2.070507 1.224026 0.482723 13 1 0 1.376658 1.219717 -1.185823 14 1 0 -0.217557 2.464328 0.388675 15 1 0 -0.118978 1.070635 1.524295 16 1 0 1.378639 -1.217897 -1.185647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449177 0.000000 3 C 2.632780 1.891042 0.000000 4 C 2.988704 2.767574 1.475971 0.000000 5 C 2.418742 2.766590 2.767801 1.891386 0.000000 6 C 1.355561 2.418760 2.988778 2.632884 1.449149 7 H 3.448593 2.325480 1.087578 2.188913 3.488985 8 H 2.175571 1.091455 2.320067 2.922939 2.667492 9 H 2.171942 1.086097 2.430353 3.630641 3.849146 10 H 2.133060 3.416765 3.883568 3.378546 2.190806 11 H 1.087010 2.190827 3.378423 3.883469 3.416750 12 H 3.899580 3.488803 2.188952 1.087558 2.325675 13 H 3.355630 3.494503 2.186718 1.088031 2.338663 14 H 3.376204 3.849121 3.630823 2.430638 1.086083 15 H 2.763309 2.667480 2.922980 2.320247 1.091438 16 H 2.820822 2.338469 1.088048 2.186692 3.494853 6 7 8 9 10 6 C 0.000000 7 H 3.899667 0.000000 8 H 2.763307 2.429334 0.000000 9 H 3.376209 2.604177 1.800466 0.000000 10 H 1.087013 4.869316 3.835027 4.283479 0.000000 11 H 2.133064 4.199334 3.063722 2.469936 2.484846 12 H 3.448605 2.444913 3.337268 4.339619 4.199353 13 H 2.820739 3.037319 3.850051 4.310742 3.245033 14 H 2.171950 4.339737 3.714325 4.928896 2.469969 15 H 2.175589 3.337268 2.141346 3.714317 3.063762 16 H 3.355895 1.807048 3.098945 2.562904 4.072926 11 12 13 14 15 11 H 0.000000 12 H 4.869209 0.000000 13 H 4.072628 1.807067 0.000000 14 H 4.283484 2.604310 2.563127 0.000000 15 H 3.835027 2.429454 3.099016 1.800481 0.000000 16 H 3.245088 3.037289 2.437615 4.311045 3.850198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808863 4.0933994 2.5516709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7272388953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712454068261E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002706073 0.007917000 -0.006937480 2 6 0.061454824 0.017755487 -0.019824017 3 6 -0.058672207 -0.023647188 0.025572055 4 6 -0.058719068 0.023569337 0.025578951 5 6 0.061495714 -0.017670660 -0.019832463 6 6 -0.002698188 -0.007923100 -0.006936489 7 1 0.001992829 0.001657615 -0.001604775 8 1 -0.003183592 -0.001568817 0.000744283 9 1 0.001544336 0.000937084 -0.001010952 10 1 -0.002352258 0.001190743 0.003167924 11 1 -0.002349302 -0.001194569 0.003167378 12 1 0.001995456 -0.001655024 -0.001603761 13 1 0.001919327 -0.001634156 -0.000106878 14 1 0.001547541 -0.000935352 -0.001011693 15 1 -0.003185881 0.001563369 0.000744847 16 1 0.001916541 0.001638231 -0.000106930 ------------------------------------------------------------------- Cartesian Forces: Max 0.061495714 RMS 0.019696649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010178 at pt 45 Maximum DWI gradient std dev = 0.002473360 at pt 47 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56761 # 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 -1.243787 -0.676712 -0.297415 2 6 0 -0.230017 -1.378293 0.480878 3 6 0 1.370744 -0.743442 -0.202311 4 6 0 1.369676 0.745382 -0.202444 5 6 0 -0.232268 1.378052 0.480900 6 6 0 -1.244861 0.674862 -0.297420 7 1 0 2.078477 -1.215234 0.477850 8 1 0 -0.127397 -1.075869 1.526432 9 1 0 -0.208130 -2.461329 0.385088 10 1 0 -1.870419 1.245168 -0.978289 11 1 0 -1.868458 -1.248024 -0.978250 12 1 0 2.076653 1.218381 0.477633 13 1 0 1.382419 1.214113 -1.185937 14 1 0 -0.211945 2.461097 0.385034 15 1 0 -0.129049 1.075777 1.526420 16 1 0 1.384390 -1.212279 -1.185761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457973 0.000000 3 C 2.617112 1.852625 0.000000 4 C 2.976838 2.745167 1.488824 0.000000 5 C 2.418884 2.756345 2.745389 1.852959 0.000000 6 C 1.351575 2.418905 2.976915 2.617212 1.457945 7 H 3.453763 2.314248 1.089078 2.192992 3.473425 8 H 2.175333 1.093240 2.311598 2.923558 2.669431 9 H 2.173305 1.087484 2.406038 3.621832 3.840652 10 H 2.133045 3.420911 3.880961 3.368967 2.197824 11 H 1.086346 2.197843 3.368846 3.880858 3.420893 12 H 3.900949 3.473248 2.193030 1.089059 2.314438 13 H 3.355839 3.478332 2.190817 1.089556 2.326465 14 H 3.372875 3.840628 3.622009 2.406311 1.087470 15 H 2.764098 2.669422 2.923602 2.311776 1.093222 16 H 2.825475 2.326275 1.089573 2.190792 3.478672 6 7 8 9 10 6 C 0.000000 7 H 3.901036 0.000000 8 H 2.764095 2.446390 0.000000 9 H 3.372880 2.605750 1.796853 0.000000 10 H 1.086349 4.875213 3.833923 4.284871 0.000000 11 H 2.133048 4.207090 3.055219 2.467284 2.493193 12 H 3.453777 2.433616 3.349836 4.332328 4.207114 13 H 2.825395 3.025626 3.857526 4.301958 3.259608 14 H 2.173314 4.332442 3.717535 4.922427 2.467321 15 H 2.175353 3.349836 2.151647 3.717528 3.055262 16 H 3.356101 1.802600 3.108070 2.561995 4.083611 11 12 13 14 15 11 H 0.000000 12 H 4.875106 0.000000 13 H 4.083314 1.802622 0.000000 14 H 4.284876 2.605878 2.562209 0.000000 15 H 3.833923 2.446510 3.108143 1.796870 0.000000 16 H 3.259657 3.025594 2.426393 4.302252 3.857671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993252 4.1390297 2.5690310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9134810806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606139380061E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428934 0.006004864 -0.006254813 2 6 0.061331804 0.018437536 -0.021372135 3 6 -0.059527180 -0.021774666 0.026335185 4 6 -0.059576299 0.021698753 0.026344660 5 6 0.061379960 -0.018356000 -0.021382826 6 6 -0.001423844 -0.006009290 -0.006253697 7 1 0.001540439 0.001746929 -0.001486990 8 1 -0.002775155 -0.001520911 0.000369609 9 1 0.001770606 0.000991391 -0.001142233 10 1 -0.002391238 0.001252474 0.003406351 11 1 -0.002388239 -0.001256366 0.003405744 12 1 0.001543261 -0.001744956 -0.001486129 13 1 0.001475598 -0.001731724 0.000145243 14 1 0.001774187 -0.000989496 -0.001143111 15 1 -0.002777648 0.001516217 0.000370113 16 1 0.001472681 0.001735245 0.000145029 ------------------------------------------------------------------- Cartesian Forces: Max 0.061379960 RMS 0.019787630 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= -0.0038734386 Current lowest Hessian eigenvalue = 0.0003234808 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007930 at pt 45 Maximum DWI gradient std dev = 0.001965662 at pt 47 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82888 # 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 -1.244021 -0.675207 -0.299095 2 6 0 -0.212688 -1.373006 0.474612 3 6 0 1.353785 -0.749342 -0.194758 4 6 0 1.352703 0.751261 -0.194887 5 6 0 -0.214924 1.372787 0.474631 6 6 0 -1.245094 0.673356 -0.299100 7 1 0 2.083068 -1.209314 0.473195 8 1 0 -0.136053 -1.080863 1.527308 9 1 0 -0.201789 -2.457935 0.381001 10 1 0 -1.878588 1.249522 -0.966459 11 1 0 -1.876617 -1.252391 -0.966423 12 1 0 2.081254 1.212467 0.472981 13 1 0 1.386675 1.208203 -1.185224 14 1 0 -0.205591 2.457710 0.380944 15 1 0 -0.137714 1.080757 1.527298 16 1 0 1.388636 -1.206358 -1.185049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466013 0.000000 3 C 2.600958 1.814069 0.000000 4 C 2.964565 2.722349 1.500604 0.000000 5 C 2.419085 2.745794 2.722566 1.814387 0.000000 6 C 1.348563 2.419109 2.964647 2.601053 1.465985 7 H 3.457055 2.301585 1.090682 2.196275 3.456590 8 H 2.174373 1.095166 2.301094 2.922162 2.671096 9 H 2.174143 1.089015 2.381302 3.612068 3.831889 10 H 2.133690 3.424845 3.878043 3.359290 2.204476 11 H 1.085654 2.204493 3.359170 3.877937 3.424824 12 H 3.900881 3.456420 2.196311 1.090663 2.301769 13 H 3.354552 3.460586 2.194104 1.091200 2.312428 14 H 3.369860 3.831867 3.612239 2.381559 1.089000 15 H 2.764604 2.671090 2.922209 2.301267 1.095149 16 H 2.828059 2.312246 1.091217 2.194080 3.460915 6 7 8 9 10 6 C 0.000000 7 H 3.900967 0.000000 8 H 2.764601 2.460112 0.000000 9 H 3.369867 2.605404 1.792949 0.000000 10 H 1.085657 4.879877 3.832232 4.286321 0.000000 11 H 2.133692 4.213486 3.045928 2.464536 2.501914 12 H 3.457071 2.421781 3.359676 4.323494 4.213516 13 H 2.827983 3.013255 3.862170 4.291486 3.272844 14 H 2.174154 4.323602 3.720280 4.915647 2.464576 15 H 2.174395 3.359677 2.161621 3.720275 3.045973 16 H 3.354812 1.797781 3.114050 2.558986 4.093151 11 12 13 14 15 11 H 0.000000 12 H 4.879770 0.000000 13 H 4.092856 1.797805 0.000000 14 H 4.286324 2.605525 2.559191 0.000000 15 H 3.832232 2.460234 3.114125 1.792968 0.000000 16 H 3.272887 3.013221 2.414563 4.291770 3.862313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197078 4.1873229 2.5870338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1257547250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.500912037417E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215523 0.004435565 -0.005498297 2 6 0.059516663 0.018434899 -0.022232077 3 6 -0.058662215 -0.019461822 0.026337336 4 6 -0.058713418 0.019390527 0.026349557 5 6 0.059571591 -0.018359413 -0.022245378 6 6 -0.000212301 -0.004438383 -0.005497051 7 1 0.001067509 0.001775318 -0.001311522 8 1 -0.002306219 -0.001439590 0.000023408 9 1 0.001943791 0.001004868 -0.001252754 10 1 -0.002362157 0.001273939 0.003571993 11 1 -0.002359215 -0.001277760 0.003571307 12 1 0.001070294 -0.001773930 -0.001310773 13 1 0.001012594 -0.001775463 0.000362336 14 1 0.001947627 -0.001002902 -0.001253742 15 1 -0.002308711 0.001435725 0.000023734 16 1 0.001009690 0.001778422 0.000361923 ------------------------------------------------------------------- Cartesian Forces: Max 0.059571591 RMS 0.019352141 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 = 0.000006792 at pt 67 Maximum DWI gradient std dev = 0.001659622 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09016 # 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 -1.243922 -0.674065 -0.300606 2 6 0 -0.195498 -1.367628 0.467970 3 6 0 1.336709 -0.754727 -0.187039 4 6 0 1.335611 0.756626 -0.187165 5 6 0 -0.197717 1.367431 0.467984 6 6 0 -1.244993 0.672213 -0.300610 7 1 0 2.086175 -1.203169 0.469050 8 1 0 -0.143336 -1.085725 1.527059 9 1 0 -0.194720 -2.454441 0.376417 10 1 0 -1.886856 1.254048 -0.953749 11 1 0 -1.884875 -1.256930 -0.953715 12 1 0 2.084371 1.206327 0.468839 13 1 0 1.389483 1.202004 -1.183787 14 1 0 -0.198508 2.454222 0.376356 15 1 0 -0.145006 1.085607 1.527050 16 1 0 1.391434 -1.200149 -1.183614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473408 0.000000 3 C 2.584387 1.775483 0.000000 4 C 2.951903 2.699250 1.511354 0.000000 5 C 2.419293 2.735059 2.699458 1.775781 0.000000 6 C 1.346278 2.419319 2.951990 2.584475 1.473381 7 H 3.458593 2.287593 1.092362 2.198809 3.438626 8 H 2.172812 1.097206 2.288717 2.918922 2.672559 9 H 2.174608 1.090663 2.356223 3.601457 3.822970 10 H 2.134849 3.428580 3.874841 3.349534 2.210740 11 H 1.084945 2.210755 3.349418 3.874731 3.428557 12 H 3.899416 3.438465 2.198842 1.092343 2.287767 13 H 3.351785 3.441434 2.196608 1.092941 2.296719 14 H 3.367098 3.822949 3.601619 2.356461 1.090648 15 H 2.764848 2.672557 2.918974 2.288883 1.097189 16 H 2.828704 2.296547 1.092958 2.196588 3.441750 6 7 8 9 10 6 C 0.000000 7 H 3.899503 0.000000 8 H 2.764845 2.470607 0.000000 9 H 3.367106 2.603219 1.788854 0.000000 10 H 1.084947 4.883365 3.829988 4.287838 0.000000 11 H 2.134851 4.218577 3.035871 2.461688 2.510979 12 H 3.458612 2.409497 3.366899 4.313237 4.218611 13 H 2.828630 3.000352 3.864185 4.279431 3.284817 14 H 2.174620 4.313338 3.722686 4.908665 2.461731 15 H 2.172834 3.366902 2.171333 3.722682 3.035915 16 H 3.352042 1.792756 3.117108 2.553983 4.101599 11 12 13 14 15 11 H 0.000000 12 H 4.883258 0.000000 13 H 4.101306 1.792780 0.000000 14 H 4.287840 2.603331 2.554176 0.000000 15 H 3.829989 2.470729 3.117185 1.788873 0.000000 16 H 3.284856 3.000315 2.402154 4.279703 3.864327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419163 4.2381319 2.6056075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3627624092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399358633201E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859897 0.003213851 -0.004720971 2 6 0.056171438 0.017744786 -0.022369797 3 6 -0.056182479 -0.016863626 0.025603416 4 6 -0.056235359 0.016799300 0.025618322 5 6 0.056232165 -0.017677669 -0.022385872 6 6 0.000862180 -0.003215266 -0.004719615 7 1 0.000620520 0.001749083 -0.001098781 8 1 -0.001826910 -0.001343172 -0.000267823 9 1 0.002052325 0.000975249 -0.001340423 10 1 -0.002279447 0.001258502 0.003667580 11 1 -0.002276665 -0.001262140 0.003666801 12 1 0.000623077 -0.001748173 -0.001098109 13 1 0.000577475 -0.001772020 0.000527580 14 1 0.002056295 -0.000973309 -0.001341494 15 1 -0.001829229 0.001340119 -0.000267757 16 1 0.000574717 0.001774486 0.000526942 ------------------------------------------------------------------- Cartesian Forces: Max 0.056235359 RMS 0.018423182 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488367 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35144 # 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 -1.243502 -0.673190 -0.301967 2 6 0 -0.178483 -1.362228 0.460973 3 6 0 1.319562 -0.759607 -0.179169 4 6 0 1.318447 0.761487 -0.179289 5 6 0 -0.180683 1.362051 0.460982 6 6 0 -1.244573 0.671337 -0.301971 7 1 0 2.087891 -1.196815 0.465472 8 1 0 -0.149327 -1.090539 1.525807 9 1 0 -0.186923 -2.450910 0.371253 10 1 0 -1.895273 1.258749 -0.940002 11 1 0 -1.893282 -1.261644 -0.939971 12 1 0 2.086095 1.199975 0.465263 13 1 0 1.390940 1.195493 -1.181732 14 1 0 -0.190696 2.450698 0.371188 15 1 0 -0.151004 1.090410 1.525797 16 1 0 1.392882 -1.193630 -1.181562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480242 0.000000 3 C 2.567458 1.736972 0.000000 4 C 2.938865 2.675986 1.521094 0.000000 5 C 2.419479 2.724280 2.676183 1.737243 0.000000 6 C 1.344527 2.419508 2.938957 2.567537 1.480218 7 H 3.458514 2.272407 1.094094 2.200615 3.419684 8 H 2.170750 1.099334 2.274663 2.914054 2.673954 9 H 2.174827 1.092405 2.330872 3.590087 3.814021 10 H 2.136418 3.432145 3.871407 3.339753 2.216585 11 H 1.084224 2.216596 3.339645 3.871291 3.432119 12 H 3.896614 3.419535 2.200642 1.094076 2.272569 13 H 3.347573 3.421039 2.198327 1.094764 2.279529 14 H 3.364552 3.814003 3.590240 2.331088 1.092390 15 H 2.764879 2.673956 2.914110 2.274818 1.099318 16 H 2.827554 2.279372 1.094780 2.198311 3.421339 6 7 8 9 10 6 C 0.000000 7 H 3.896700 0.000000 8 H 2.764876 2.478053 0.000000 9 H 3.364562 2.599309 1.784662 0.000000 10 H 1.084227 4.885770 3.827230 4.289454 0.000000 11 H 2.136419 4.222465 3.025015 2.458723 2.520394 12 H 3.458534 2.396791 3.371694 4.301675 4.222501 13 H 2.827481 2.986998 3.863823 4.265872 3.295699 14 H 2.174839 4.301767 3.724945 4.901609 2.458769 15 H 2.170772 3.371696 2.180949 3.724944 3.025058 16 H 3.347828 1.787671 3.117512 2.547110 4.109073 11 12 13 14 15 11 H 0.000000 12 H 4.885662 0.000000 13 H 4.108782 1.787695 0.000000 14 H 4.289455 2.599410 2.547287 0.000000 15 H 3.827232 2.478175 3.117588 1.784680 0.000000 16 H 3.295734 2.986958 2.389123 4.266131 3.863963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658080 4.2913168 2.6246639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6230527896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.303998285577E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001750405 0.002286951 -0.003942835 2 6 0.051323147 0.016344324 -0.021737409 3 6 -0.052078581 -0.014039927 0.024116528 4 6 -0.052132150 0.013984676 0.024133749 5 6 0.051387972 -0.016287581 -0.021756100 6 6 0.001752568 -0.002287254 -0.003941420 7 1 0.000231236 0.001672675 -0.000864536 8 1 -0.001372332 -0.001245435 -0.000488906 9 1 0.002086685 0.000900319 -0.001403477 10 1 -0.002152701 0.001207152 0.003690080 11 1 -0.002150194 -0.001210515 0.003689196 12 1 0.000233420 -0.001672093 -0.000863918 13 1 0.000203358 -0.001725488 0.000631833 14 1 0.002090659 -0.000898494 -0.001404612 15 1 -0.001374343 0.001243116 -0.000489140 16 1 0.000200851 0.001727577 0.000630968 ------------------------------------------------------------------- Cartesian Forces: Max 0.052132150 RMS 0.016994167 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431028 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61273 # 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 -1.242767 -0.672508 -0.303194 2 6 0 -0.161689 -1.356893 0.453626 3 6 0 1.302388 -0.763967 -0.171151 4 6 0 1.301255 0.765830 -0.171265 5 6 0 -0.163866 1.356733 0.453629 6 6 0 -1.243837 0.670655 -0.303197 7 1 0 2.088317 -1.190228 0.462514 8 1 0 -0.154140 -1.095457 1.523657 9 1 0 -0.178363 -2.447421 0.365357 10 1 0 -1.903957 1.263650 -0.924946 11 1 0 -1.901956 -1.266559 -0.924919 12 1 0 2.086529 1.193391 0.462308 13 1 0 1.391163 1.188598 -1.179159 14 1 0 -0.182119 2.447217 0.365287 15 1 0 -0.155825 1.095320 1.523646 16 1 0 1.393095 -1.186727 -1.178992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486570 0.000000 3 C 2.550218 1.698656 0.000000 4 C 2.925451 2.652668 1.529797 0.000000 5 C 2.419634 2.713628 2.652851 1.698893 0.000000 6 C 1.343163 2.419665 2.925550 2.550286 1.486548 7 H 3.456944 2.256187 1.095862 2.201659 3.399914 8 H 2.168266 1.101531 2.259144 2.907803 2.675499 9 H 2.174910 1.094222 2.305316 3.578018 3.805206 10 H 2.138330 3.435580 3.867827 3.330052 2.221947 11 H 1.083499 2.221953 3.329953 3.867707 3.435551 12 H 3.892529 3.399781 2.201680 1.095846 2.256332 13 H 3.341948 3.399539 2.199199 1.096662 2.261057 14 H 3.362220 3.805191 3.578160 2.305504 1.094208 15 H 2.764779 2.675505 2.907863 2.259285 1.101517 16 H 2.824749 2.260919 1.096676 2.199188 3.399819 6 7 8 9 10 6 C 0.000000 7 H 3.892614 0.000000 8 H 2.764776 2.482663 0.000000 9 H 3.362232 2.593802 1.780464 0.000000 10 H 1.083500 4.887209 3.823990 4.291225 0.000000 11 H 2.138331 4.225289 3.013247 2.455610 2.530210 12 H 3.456962 2.383619 3.374297 4.288898 4.225327 13 H 2.824676 2.973202 3.861358 4.250833 3.305763 14 H 2.174922 4.288979 3.727351 4.894640 2.455658 15 H 2.168286 3.374300 2.190777 3.727352 3.013288 16 H 3.342199 1.782664 3.115538 2.538472 4.115755 11 12 13 14 15 11 H 0.000000 12 H 4.887101 0.000000 13 H 4.115466 1.782687 0.000000 14 H 4.291224 2.593888 2.538631 0.000000 15 H 3.823992 2.482782 3.115610 1.780481 0.000000 16 H 3.305795 2.973160 2.375326 4.251076 3.861495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912283 4.3467645 2.6440964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9051782106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217460440451E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415048 0.001588353 -0.003164241 2 6 0.044914904 0.014190984 -0.020272796 3 6 -0.046259369 -0.011003255 0.021830276 4 6 -0.046311645 0.010958883 0.021848968 5 6 0.044981021 -0.014146249 -0.020293458 6 6 0.002417794 -0.001587926 -0.003162835 7 1 -0.000077614 0.001547334 -0.000620845 8 1 -0.000967720 -0.001157005 -0.000630711 9 1 0.002037229 0.000777534 -0.001439935 10 1 -0.001987247 0.001117447 0.003629782 11 1 -0.001985133 -0.001120445 0.003628804 12 1 -0.000075895 -0.001546902 -0.000620257 13 1 -0.000085452 -0.001635870 0.000670322 14 1 0.002041052 -0.000775914 -0.001441093 15 1 -0.000969337 0.001155305 -0.000631249 16 1 -0.000087635 0.001637727 0.000669269 ------------------------------------------------------------------- Cartesian Forces: Max 0.046311645 RMS 0.015034052 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509581 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87402 # 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 -1.241701 -0.671965 -0.304294 2 6 0 -0.145183 -1.351753 0.445903 3 6 0 1.285248 -0.767748 -0.162974 4 6 0 1.284094 0.769595 -0.163080 5 6 0 -0.147334 1.351608 0.445897 6 6 0 -1.242770 0.670113 -0.304297 7 1 0 2.087551 -1.183341 0.460261 8 1 0 -0.157922 -1.100761 1.520686 9 1 0 -0.168936 -2.444092 0.358439 10 1 0 -1.913140 1.268802 -0.908102 11 1 0 -1.911129 -1.271724 -0.908081 12 1 0 2.085771 1.186506 0.460058 13 1 0 1.390281 1.181177 -1.176154 14 1 0 -0.172675 2.443894 0.358363 15 1 0 -0.159614 1.100616 1.520672 16 1 0 1.392203 -1.179297 -1.175993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492400 0.000000 3 C 2.532709 1.660701 0.000000 4 C 2.911645 2.629413 1.537343 0.000000 5 C 2.419768 2.703362 2.629579 1.660897 0.000000 6 C 1.342079 2.419801 2.911750 2.532761 1.492382 7 H 3.453979 2.239123 1.097647 2.201830 3.379480 8 H 2.165409 1.103774 2.242398 2.900468 2.677573 9 H 2.174965 1.096093 2.279617 3.565258 3.796769 10 H 2.140559 3.438940 3.864251 3.320628 2.226711 11 H 1.082776 2.226711 3.320543 3.864125 3.438910 12 H 3.887186 3.379365 2.201843 1.097634 2.239244 13 H 3.334907 3.377048 2.199062 1.098633 2.241507 14 H 3.360136 3.796756 3.565386 2.279772 1.096081 15 H 2.764681 2.677583 2.900530 2.242519 1.103762 16 H 2.820407 2.241393 1.098644 2.199059 3.377304 6 7 8 9 10 6 C 0.000000 7 H 3.887271 0.000000 8 H 2.764679 2.484647 0.000000 9 H 3.360150 2.586812 1.776367 0.000000 10 H 1.082777 4.887837 3.820292 4.293245 0.000000 11 H 2.140559 4.227247 3.000312 2.452296 2.540526 12 H 3.453995 2.369847 3.375008 4.274958 4.227283 13 H 2.820332 2.958882 3.857087 4.234230 3.315436 14 H 2.174976 4.275025 3.730387 4.887987 2.452345 15 H 2.165426 3.375008 2.201378 3.730393 3.000348 16 H 3.335154 1.777879 3.111452 2.528111 4.121922 11 12 13 14 15 11 H 0.000000 12 H 4.887730 0.000000 13 H 4.121637 1.777899 0.000000 14 H 4.293241 2.586879 2.528247 0.000000 15 H 3.820294 2.484760 3.111517 1.776381 0.000000 16 H 3.315467 2.958838 2.360474 4.234455 3.857220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179974 4.4043932 2.6637543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2076093031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142583395996E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002801481 0.001055176 -0.002370575 2 6 0.036851991 0.011229693 -0.017904927 3 6 -0.038583157 -0.007759842 0.018681140 4 6 -0.038630701 0.007727733 0.018699788 5 6 0.036914978 -0.011198070 -0.017926189 6 6 0.002805335 -0.001054487 -0.002369283 7 1 -0.000288210 0.001369451 -0.000377264 8 1 -0.000632204 -0.001086593 -0.000687333 9 1 0.001891458 0.000604216 -0.001446807 10 1 -0.001783701 0.000981711 0.003467162 11 1 -0.001782115 -0.000984269 0.003466114 12 1 -0.000286990 -0.001368988 -0.000376697 13 1 -0.000268930 -0.001497100 0.000641044 14 1 0.001894928 -0.000602865 -0.001447935 15 1 -0.000633398 0.001085367 -0.000688120 16 1 -0.000270763 0.001498866 0.000639882 ------------------------------------------------------------------- Cartesian Forces: Max 0.038630701 RMS 0.012500967 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 = 0.000007995 at pt 19 Maximum DWI gradient std dev = 0.001815338 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13529 # 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 -1.240264 -0.671525 -0.305249 2 6 0 -0.129102 -1.347049 0.437715 3 6 0 1.268253 -0.770796 -0.154602 4 6 0 1.267078 0.772630 -0.154700 5 6 0 -0.131223 1.346917 0.437698 6 6 0 -1.241331 0.669673 -0.305251 7 1 0 2.085673 -1.176020 0.458885 8 1 0 -0.160876 -1.107021 1.516920 9 1 0 -0.158417 -2.441130 0.349887 10 1 0 -1.923297 1.274278 -0.888568 11 1 0 -1.921279 -1.277214 -0.888552 12 1 0 2.083898 1.179189 0.458685 13 1 0 1.388457 1.172961 -1.172787 14 1 0 -0.162137 2.440939 0.349805 15 1 0 -0.162574 1.106870 1.516902 16 1 0 1.390370 -1.171071 -1.172632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497668 0.000000 3 C 2.514996 1.623425 0.000000 4 C 2.897415 2.606399 1.543427 0.000000 5 C 2.419928 2.693967 2.606542 1.623571 0.000000 6 C 1.341199 2.419963 2.897526 2.515030 1.497656 7 H 3.449678 2.221470 1.099431 2.200869 3.358614 8 H 2.162183 1.106032 2.224735 2.892482 2.680934 9 H 2.175109 1.097992 2.253866 3.551746 3.789162 10 H 2.143116 3.442313 3.860962 3.311903 2.230648 11 H 1.082073 2.230641 3.311836 3.860832 3.442282 12 H 3.880566 3.358525 2.200873 1.099421 2.221561 13 H 3.326398 3.353678 2.197576 1.100681 2.221115 14 H 3.358406 3.789153 3.551857 2.253982 1.097983 15 H 2.764840 2.680948 2.892546 2.224831 1.106023 16 H 2.814629 2.221032 1.100690 2.197581 3.353904 6 7 8 9 10 6 C 0.000000 7 H 3.880650 0.000000 8 H 2.764838 2.484187 0.000000 9 H 3.358423 2.578434 1.772518 0.000000 10 H 1.082074 4.887887 3.816161 4.295676 0.000000 11 H 2.143115 4.228652 2.985679 2.448697 2.551493 12 H 3.449689 2.355210 3.374260 4.259874 4.228682 13 H 2.814552 2.943837 3.851399 4.215805 3.325472 14 H 2.175119 4.259923 3.734994 4.882071 2.448745 15 H 2.162198 3.374255 2.213891 3.735003 2.985709 16 H 3.326640 1.773505 3.105505 2.515921 4.128052 11 12 13 14 15 11 H 0.000000 12 H 4.887782 0.000000 13 H 4.127772 1.773522 0.000000 14 H 4.295670 2.578477 2.516028 0.000000 15 H 3.816164 2.484288 3.105558 1.772528 0.000000 16 H 3.325506 2.943790 2.344033 4.216007 3.851525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458232 4.4641113 2.6833479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5279810235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824088250772E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002821892 0.000632552 -0.001529356 2 6 0.027078448 0.007417519 -0.014573480 3 6 -0.028914299 -0.004371674 0.014612136 4 6 -0.028951811 0.004352502 0.014628338 5 6 0.027131720 -0.007399200 -0.014592953 6 6 0.002827126 -0.000632201 -0.001528328 7 1 -0.000384766 0.001128003 -0.000142839 8 1 -0.000381385 -0.001042031 -0.000655231 9 1 0.001629798 0.000379154 -0.001418553 10 1 -0.001534769 0.000783067 0.003165007 11 1 -0.001533860 -0.000785119 0.003163953 12 1 -0.000383991 -0.001127367 -0.000142302 13 1 -0.000326511 -0.001293302 0.000545221 14 1 0.001632640 -0.000378107 -0.001419566 15 1 -0.000382210 0.001041119 -0.000656143 16 1 -0.000328020 0.001295085 0.000544096 ------------------------------------------------------------------- Cartesian Forces: Max 0.028951811 RMS 0.009367134 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002630588 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39652 # 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 -1.238382 -0.671165 -0.305953 2 6 0 -0.113804 -1.343389 0.428806 3 6 0 1.251737 -0.772746 -0.145947 4 6 0 1.250541 0.774572 -0.146035 5 6 0 -0.115892 1.343266 0.428777 6 6 0 -1.239444 0.669313 -0.305954 7 1 0 2.082733 -1.168054 0.458844 8 1 0 -0.163358 -1.115684 1.512268 9 1 0 -0.146342 -2.439041 0.338160 10 1 0 -1.935541 1.280127 -0.864432 11 1 0 -1.933518 -1.283079 -0.864425 12 1 0 2.080963 1.171229 0.458648 13 1 0 1.386034 1.163454 -1.169082 14 1 0 -0.150042 2.438857 0.338070 15 1 0 -0.165061 1.115527 1.512242 16 1 0 1.387936 -1.161548 -1.168936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502143 0.000000 3 C 2.497322 1.587664 0.000000 4 C 2.882788 2.584112 1.547318 0.000000 5 C 2.420278 2.686656 2.584226 1.587753 0.000000 6 C 1.340479 2.420312 2.882902 2.497334 1.502136 7 H 3.444070 2.203728 1.101178 2.198230 3.337901 8 H 2.158518 1.108239 2.206758 2.884813 2.687497 9 H 2.175504 1.099877 2.228345 3.537376 3.783514 10 H 2.146036 3.445872 3.858660 3.304966 2.233271 11 H 1.081454 2.233259 3.304921 3.858528 3.445841 12 H 3.872607 3.337843 2.198225 1.101172 2.203783 13 H 3.316380 3.329718 2.194017 1.102820 2.200288 14 H 3.357304 3.783508 3.537465 2.228416 1.099871 15 H 2.765885 2.687513 2.884872 2.206822 1.108233 16 H 2.807625 2.200242 1.102825 2.194029 3.329906 6 7 8 9 10 6 C 0.000000 7 H 3.872686 0.000000 8 H 2.765883 2.481405 0.000000 9 H 3.357324 2.568803 1.769207 0.000000 10 H 1.081454 4.887860 3.811725 4.298799 0.000000 11 H 2.146034 4.230194 2.968190 2.444679 2.563206 12 H 3.444073 2.339284 3.372991 4.243755 4.230214 13 H 2.807543 2.927705 3.845090 4.194988 3.337557 14 H 2.175512 4.243781 3.743486 4.877900 2.444725 15 H 2.158528 3.372976 2.231211 3.743497 2.968211 16 H 3.316612 1.769873 3.097978 2.501466 4.135214 11 12 13 14 15 11 H 0.000000 12 H 4.887761 0.000000 13 H 4.134944 1.769884 0.000000 14 H 4.298789 2.568813 2.501538 0.000000 15 H 3.811731 2.481489 3.098014 1.769212 0.000000 16 H 3.337597 2.927655 2.325002 4.195159 3.845203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738473 4.5254826 2.7020257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8589890571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399115579884E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002300879 0.000273231 -0.000576389 2 6 0.015810755 0.002822156 -0.010306410 3 6 -0.017317186 -0.001118873 0.009654136 4 6 -0.017337804 0.001112092 0.009664618 5 6 0.015845513 -0.002815709 -0.010320526 6 6 0.002307277 -0.000274012 -0.000575836 7 1 -0.000352646 0.000800515 0.000069886 8 1 -0.000227207 -0.001029795 -0.000537176 9 1 0.001218485 0.000110394 -0.001342791 10 1 -0.001212798 0.000486068 0.002649014 11 1 -0.001212722 -0.000487565 0.002648094 12 1 -0.000352157 -0.000799679 0.000070352 13 1 -0.000230799 -0.000990807 0.000392708 14 1 0.001220309 -0.000109655 -0.001343541 15 1 -0.000227837 0.001029039 -0.000537995 16 1 -0.000232064 0.000992601 0.000391856 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337804 RMS 0.005703567 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 = 0.000008734 at pt 19 Maximum DWI gradient std dev = 0.005030074 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # 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 -1.236142 -0.670895 -0.305765 2 6 0 -0.100756 -1.342978 0.418385 3 6 0 1.237395 -0.772726 -0.136897 4 6 0 1.236184 0.774550 -0.136976 5 6 0 -0.102815 1.342857 0.418343 6 6 0 -1.237195 0.669041 -0.305766 7 1 0 2.078859 -1.159475 0.461783 8 1 0 -0.166309 -1.131841 1.506295 9 1 0 -0.132178 -2.439595 0.318144 10 1 0 -1.952928 1.285697 -0.831493 11 1 0 -1.950907 -1.288670 -0.831496 12 1 0 2.077096 1.162663 0.461593 13 1 0 1.384682 1.151986 -1.164848 14 1 0 -0.135861 2.439419 0.318047 15 1 0 -0.168023 1.131671 1.506261 16 1 0 1.386566 -1.150054 -1.164711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505055 0.000000 3 C 2.481385 1.556976 0.000000 4 C 2.868832 2.565105 1.547277 0.000000 5 C 2.421562 2.685836 2.565180 1.557007 0.000000 6 C 1.339937 2.421593 2.868939 2.481376 1.505052 7 H 3.437597 2.187757 1.102748 2.192958 3.320129 8 H 2.154199 1.110146 2.190760 2.881259 2.704034 9 H 2.176304 1.101637 2.204823 3.522823 3.783893 10 H 2.149052 3.450025 3.859758 3.303643 2.233445 11 H 1.081170 2.233430 3.303625 3.859636 3.449997 12 H 3.863719 3.320112 2.192948 1.102746 2.187773 13 H 3.306000 3.307265 2.186982 1.105002 2.180728 14 H 3.357651 3.783891 3.522880 2.204846 1.101635 15 H 2.770120 2.704051 2.881301 2.190790 1.110143 16 H 2.801067 2.180720 1.105003 2.186997 3.307404 6 7 8 9 10 6 C 0.000000 7 H 3.863783 0.000000 8 H 2.770115 2.476399 0.000000 9 H 3.357670 2.558911 1.767226 0.000000 10 H 1.081169 4.889451 3.808116 4.302860 0.000000 11 H 2.149049 4.234180 2.945276 2.440098 2.574368 12 H 3.437591 2.322139 3.374762 4.228207 4.234182 13 H 2.800982 2.910440 3.841411 4.171281 3.356880 14 H 2.176309 4.228201 3.763876 4.879016 2.440133 15 H 2.154205 3.374724 2.263513 3.763888 2.945285 16 H 3.306209 1.767722 3.089665 2.483619 4.146822 11 12 13 14 15 11 H 0.000000 12 H 4.889368 0.000000 13 H 4.146574 1.767728 0.000000 14 H 4.302847 2.558884 2.483650 0.000000 15 H 3.808128 2.476459 3.089681 1.767227 0.000000 16 H 3.356929 2.910388 2.302040 4.171412 3.841498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973681 4.5843550 2.7156305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1571917061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000475 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165056721704E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893281 -0.000048451 0.000589850 2 6 0.004737954 -0.001797772 -0.005679448 3 6 -0.005225498 0.000927701 0.004406126 4 6 -0.005225651 -0.000925041 0.004408389 5 6 0.004747196 0.001796878 -0.005684631 6 6 0.000899370 0.000045591 0.000589638 7 1 -0.000193646 0.000367263 0.000235426 8 1 -0.000157714 -0.001036599 -0.000374153 9 1 0.000621071 -0.000132575 -0.001186456 10 1 -0.000729230 0.000035447 0.001782521 11 1 -0.000730054 -0.000036352 0.001782040 12 1 -0.000193176 -0.000366535 0.000235708 13 1 0.000047115 -0.000537943 0.000228297 14 1 0.000621453 0.000133009 -0.001186709 15 1 -0.000158497 0.001035906 -0.000374592 16 1 0.000046025 0.000539472 0.000227993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684631 RMS 0.002180241 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 = 0.000006290 at pt 33 Maximum DWI gradient std dev = 0.014542436 at pt 37 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # 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 -1.235919 -0.670772 -0.301993 2 6 0 -0.095262 -1.351086 0.406020 3 6 0 1.232657 -0.770977 -0.128942 4 6 0 1.231455 0.772814 -0.129020 5 6 0 -0.097315 1.350962 0.405971 6 6 0 -1.236958 0.668908 -0.301996 7 1 0 2.075412 -1.153894 0.471833 8 1 0 -0.170459 -1.165588 1.498686 9 1 0 -0.121134 -2.446618 0.281310 10 1 0 -1.975709 1.285938 -0.794956 11 1 0 -1.973711 -1.288944 -0.794961 12 1 0 2.073664 1.157097 0.471648 13 1 0 1.392220 1.142509 -1.159341 14 1 0 -0.124824 2.446447 0.281214 15 1 0 -0.172204 1.165398 1.498645 16 1 0 1.394076 -1.140536 -1.159208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505061 0.000000 3 C 2.476662 1.544694 0.000000 4 C 2.863877 2.560742 1.543792 0.000000 5 C 2.425910 2.702049 2.560778 1.544700 0.000000 6 C 1.339681 2.425929 2.863951 2.476647 1.505059 7 H 3.434694 2.180606 1.103536 2.187577 3.316532 8 H 2.149998 1.110847 2.184862 2.893474 2.744521 9 H 2.176376 1.102910 2.192904 3.516050 3.799699 10 H 2.149190 3.454320 3.868862 3.315519 2.230431 11 H 1.081430 2.230424 3.315520 3.868774 3.454302 12 H 3.859140 3.316554 2.187572 1.103536 2.180606 13 H 3.306078 3.298632 2.179131 1.106382 2.170800 14 H 3.360315 3.799699 3.516078 2.192905 1.102910 15 H 2.783039 2.744529 2.893479 2.184874 1.110846 16 H 2.805774 2.170806 1.106381 2.179138 3.298726 6 7 8 9 10 6 C 0.000000 7 H 3.859173 0.000000 8 H 2.783029 2.469514 0.000000 9 H 3.360329 2.555826 1.767901 0.000000 10 H 1.081429 4.895827 3.811785 4.304622 0.000000 11 H 2.149187 4.244809 2.920232 2.435285 2.574882 12 H 3.434686 2.310992 3.389064 4.223757 4.244798 13 H 2.805694 2.898438 3.851543 4.153016 3.390619 14 H 2.176378 4.223723 3.811971 4.893066 2.435303 15 H 2.150003 3.388987 2.330986 3.811977 2.920235 16 H 3.306242 1.767680 3.084282 2.465117 4.168441 11 12 13 14 15 11 H 0.000000 12 H 4.895780 0.000000 13 H 4.168241 1.767683 0.000000 14 H 4.304612 2.555785 2.465132 0.000000 15 H 3.811804 2.469557 3.084289 1.767901 0.000000 16 H 3.390677 2.898387 2.283046 4.153110 3.851590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962788 4.6135312 2.7083214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163301471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000490 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000305 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585339105555E-03 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625012 -0.000148542 0.001533326 2 6 0.000438240 -0.003136642 -0.003413985 3 6 0.000131315 0.000306125 0.001842005 4 6 0.000135484 -0.000301620 0.001841441 5 6 0.000436133 0.003135471 -0.003414506 6 6 -0.000621586 0.000144733 0.001532510 7 1 -0.000076146 0.000070119 0.000304489 8 1 -0.000067876 -0.000932383 -0.000337082 9 1 0.000154337 -0.000054400 -0.000939725 10 1 -0.000259094 -0.000239948 0.000833647 11 1 -0.000259970 0.000239574 0.000833802 12 1 -0.000075749 -0.000069949 0.000304561 13 1 0.000302722 -0.000148606 0.000178109 14 1 0.000154109 0.000054608 -0.000939572 15 1 -0.000068952 0.000931890 -0.000337109 16 1 0.000302045 0.000149570 0.000178090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414506 RMS 0.001134875 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 = 0.000000307 at pt 81 Maximum DWI gradient std dev = 0.029657352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25040 NET REACTION COORDINATE UP TO THIS POINT = 4.16574 # 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 -1.238741 -0.670661 -0.295380 2 6 0 -0.094039 -1.361887 0.393577 3 6 0 1.234467 -0.770470 -0.122805 4 6 0 1.233276 0.772322 -0.122884 5 6 0 -0.096101 1.361760 0.393528 6 6 0 -1.239770 0.668785 -0.295386 7 1 0 2.072383 -1.151743 0.486428 8 1 0 -0.172577 -1.203972 1.490319 9 1 0 -0.116757 -2.454586 0.240626 10 1 0 -1.993251 1.281976 -0.770885 11 1 0 -1.991278 -1.285011 -0.770881 12 1 0 2.070649 1.154949 0.486246 13 1 0 1.408011 1.138599 -1.152597 14 1 0 -0.120466 2.454417 0.240537 15 1 0 -0.174370 1.203765 1.490275 16 1 0 1.409844 -1.136586 -1.152466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504260 0.000000 3 C 2.481230 1.543163 0.000000 4 C 2.867547 2.565803 1.542793 0.000000 5 C 2.431246 2.723648 2.565817 1.543166 0.000000 6 C 1.339447 2.431255 2.867593 2.481216 1.504259 7 H 3.436016 2.178570 1.103919 2.185724 3.320941 8 H 2.147055 1.110832 2.184002 2.912831 2.791376 9 H 2.174520 1.103585 2.189551 3.516769 3.819463 10 H 2.146668 3.457310 3.879524 3.330184 2.227420 11 H 1.081590 2.227417 3.330193 3.879467 3.457302 12 H 3.859514 3.320982 2.185722 1.103918 2.178571 13 H 3.318666 3.301400 2.176036 1.106798 2.168561 14 H 3.362122 3.819463 3.516783 2.189551 1.103585 15 H 2.799094 2.791374 2.912808 2.184008 1.110830 16 H 2.822532 2.168565 1.106797 2.176039 3.301469 6 7 8 9 10 6 C 0.000000 7 H 3.859522 0.000000 8 H 2.799082 2.459750 0.000000 9 H 3.362129 2.559326 1.768865 0.000000 10 H 1.081590 4.902367 3.822020 4.301892 0.000000 11 H 2.146666 4.255811 2.902975 2.429996 2.566987 12 H 3.436011 2.306693 3.406572 4.227743 4.255796 13 H 2.822460 2.893693 3.869225 4.144510 3.425617 14 H 2.174520 4.227699 3.866327 4.909004 2.430004 15 H 2.147061 3.406468 2.407738 3.866325 2.902980 16 H 3.318796 1.767812 3.081056 2.451192 4.192387 11 12 13 14 15 11 H 0.000000 12 H 4.902348 0.000000 13 H 4.192226 1.767813 0.000000 14 H 4.301886 2.559292 2.451213 0.000000 15 H 3.822039 2.459790 3.081063 1.768865 0.000000 16 H 3.425678 2.893643 2.275185 4.144588 3.869245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809092 4.6164919 2.6886517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1091173101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000104 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140046489264E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772010 -0.000064681 0.001577722 2 6 0.000193600 -0.002405811 -0.002748197 3 6 0.000515074 -0.000000812 0.001321251 4 6 0.000516880 0.000003587 0.001321172 5 6 0.000191071 0.002405316 -0.002748407 6 6 -0.000770261 0.000062159 0.001576800 7 1 -0.000087430 0.000042578 0.000275564 8 1 -0.000013154 -0.000741288 -0.000326769 9 1 0.000065589 0.000062109 -0.000736297 10 1 -0.000217079 -0.000129404 0.000456368 11 1 -0.000217488 0.000129109 0.000456631 12 1 -0.000087214 -0.000042627 0.000275624 13 1 0.000315688 -0.000064342 0.000180720 14 1 0.000065579 -0.000061938 -0.000736158 15 1 -0.000014192 0.000741008 -0.000326700 16 1 0.000315345 0.000065035 0.000180674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748407 RMS 0.000916871 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025182005 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42637 # 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 -1.242567 -0.670515 -0.287932 2 6 0 -0.093046 -1.372153 0.380532 3 6 0 1.237219 -0.770270 -0.116774 4 6 0 1.236034 0.772133 -0.116853 5 6 0 -0.095121 1.372025 0.380482 6 6 0 -1.243589 0.668628 -0.287943 7 1 0 2.068686 -1.149700 0.503043 8 1 0 -0.173580 -1.242513 1.480854 9 1 0 -0.113488 -2.461086 0.199023 10 1 0 -2.009477 1.278075 -0.749359 11 1 0 -2.007523 -1.281136 -0.749342 12 1 0 2.066962 1.152903 0.502865 13 1 0 1.426671 1.136045 -1.144820 14 1 0 -0.117211 2.460920 0.198942 15 1 0 -0.175428 1.242294 1.480809 16 1 0 1.428489 -1.133994 -1.144690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503509 0.000000 3 C 2.487686 1.542460 0.000000 4 C 2.872971 2.571344 1.542403 0.000000 5 C 2.436263 2.744179 2.571346 1.542461 0.000000 6 C 1.339143 2.436267 2.873001 2.487672 1.503508 7 H 3.437972 2.176598 1.104300 2.184267 3.325083 8 H 2.144416 1.110856 2.183068 2.932316 2.837743 9 H 2.172117 1.104146 2.187006 3.517768 3.837447 10 H 2.144311 3.460212 3.890619 3.345053 2.224888 11 H 1.082089 2.224887 3.345067 3.890580 3.460209 12 H 3.860465 3.325133 2.184267 1.104299 2.176601 13 H 3.335078 3.305647 2.174123 1.107019 2.167506 14 H 3.362938 3.837448 3.517776 2.187007 1.104145 15 H 2.815327 2.837733 2.932278 2.183071 1.110855 16 H 2.843130 2.167508 1.107019 2.174123 3.305702 6 7 8 9 10 6 C 0.000000 7 H 3.860459 0.000000 8 H 2.815319 2.447956 0.000000 9 H 3.362941 2.563990 1.769639 0.000000 10 H 1.082088 4.908566 3.833762 4.298317 0.000000 11 H 2.144310 4.266289 2.887666 2.424675 2.559212 12 H 3.437971 2.302604 3.422647 4.231737 4.266273 13 H 2.843062 2.890029 3.887481 4.137313 3.461744 14 H 2.172117 4.231690 3.919425 4.922007 2.424679 15 H 2.144421 3.422530 2.484808 3.919417 2.887674 16 H 3.335186 1.767801 3.077643 2.438120 4.218291 11 12 13 14 15 11 H 0.000000 12 H 4.908563 0.000000 13 H 4.218157 1.767802 0.000000 14 H 4.298314 2.563959 2.438147 0.000000 15 H 3.833776 2.447994 3.077651 1.769639 0.000000 16 H 3.461810 2.889980 2.270040 4.137384 3.887485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664295 4.6144324 2.6678884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9854073845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000043 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717086815797E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645009 -0.000060842 0.001279484 2 6 0.000137148 -0.001724684 -0.002146676 3 6 0.000454447 -0.000026621 0.001007908 4 6 0.000455173 0.000028094 0.001008053 5 6 0.000134889 0.001724510 -0.002146814 6 6 -0.000644273 0.000059361 0.001278748 7 1 -0.000091162 0.000038095 0.000213590 8 1 0.000000538 -0.000566068 -0.000314928 9 1 0.000045098 0.000124342 -0.000554866 10 1 -0.000155957 -0.000088324 0.000344367 11 1 -0.000156166 0.000088129 0.000344559 12 1 -0.000091057 -0.000038215 0.000213652 13 1 0.000255806 -0.000046077 0.000171314 14 1 0.000045245 -0.000124192 -0.000554794 15 1 -0.000000334 0.000565927 -0.000314858 16 1 0.000255615 0.000046566 0.000171261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146814 RMS 0.000704985 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033039431 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68765 # 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 -1.246639 -0.670357 -0.280303 2 6 0 -0.092057 -1.381749 0.367228 3 6 0 1.240163 -0.770068 -0.110715 4 6 0 1.238981 0.771939 -0.110793 5 6 0 -0.094144 1.381620 0.367177 6 6 0 -1.247657 0.668463 -0.280318 7 1 0 2.064532 -1.147659 0.520263 8 1 0 -0.174322 -1.280590 1.470474 9 1 0 -0.110376 -2.466149 0.157386 10 1 0 -2.025374 1.274510 -0.727464 11 1 0 -2.023433 -1.277595 -0.727438 12 1 0 2.062814 1.150856 0.520091 13 1 0 1.446078 1.133832 -1.136468 14 1 0 -0.114110 2.465986 0.157310 15 1 0 -0.176228 1.280363 1.470427 16 1 0 1.447886 -1.131745 -1.136340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502809 0.000000 3 C 2.494571 1.541879 0.000000 4 C 2.878760 2.576536 1.542008 0.000000 5 C 2.440919 2.763370 2.576533 1.541879 0.000000 6 C 1.338820 2.440921 2.878782 2.494557 1.502809 7 H 3.439851 2.174648 1.104668 2.182801 3.328749 8 H 2.141837 1.110924 2.182100 2.951390 2.882890 9 H 2.169685 1.104668 2.184611 3.518224 3.853518 10 H 2.142169 3.462915 3.901847 3.359893 2.222467 11 H 1.082625 2.222466 3.359909 3.901819 3.462913 12 H 3.861337 3.328802 2.182801 1.104668 2.174650 13 H 3.352438 3.309850 2.172419 1.107188 2.166710 14 H 3.363149 3.853520 3.518229 2.184612 1.104668 15 H 2.831279 2.882875 2.951346 2.182102 1.110923 16 H 2.864637 2.166712 1.107188 2.172419 3.309899 6 7 8 9 10 6 C 0.000000 7 H 3.861324 0.000000 8 H 2.831277 2.435783 0.000000 9 H 3.363151 2.569109 1.770265 0.000000 10 H 1.082625 4.914372 3.845239 4.294497 0.000000 11 H 2.142169 4.276108 2.872288 2.419785 2.552106 12 H 3.439851 2.298515 3.438013 4.235213 4.276092 13 H 2.864572 2.886597 3.905288 4.129948 3.498293 14 H 2.169686 4.235167 3.970498 4.932136 2.419788 15 H 2.141842 3.437892 2.560953 3.970486 2.872299 16 H 3.352533 1.767721 3.073954 2.425395 4.245089 11 12 13 14 15 11 H 0.000000 12 H 4.914378 0.000000 13 H 4.244973 1.767722 0.000000 14 H 4.294496 2.569080 2.425424 0.000000 15 H 3.845247 2.435820 3.073963 1.770265 0.000000 16 H 3.498361 2.886549 2.265578 4.130016 3.905284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536779 4.6108720 2.6477192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8648402616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115229044198E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468114 -0.000068668 0.000957990 2 6 0.000092170 -0.001207805 -0.001580738 3 6 0.000329989 -0.000038644 0.000743214 4 6 0.000330237 0.000039416 0.000743393 5 6 0.000090422 0.001207775 -0.001580847 6 6 -0.000467911 0.000067788 0.000957561 7 1 -0.000084738 0.000031014 0.000149403 8 1 0.000005793 -0.000417696 -0.000293844 9 1 0.000031304 0.000160884 -0.000394606 10 1 -0.000090554 -0.000069901 0.000268247 11 1 -0.000090668 0.000069801 0.000268359 12 1 -0.000084689 -0.000031152 0.000149453 13 1 0.000185106 -0.000036206 0.000150422 14 1 0.000031538 -0.000160778 -0.000394580 15 1 0.000005128 0.000417639 -0.000293798 16 1 0.000184985 0.000036534 0.000150370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580847 RMS 0.000515878 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045073074 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94896 # 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 -1.250674 -0.670195 -0.272582 2 6 0 -0.091072 -1.390922 0.353782 3 6 0 1.243065 -0.769867 -0.104617 4 6 0 1.241886 0.771744 -0.104692 5 6 0 -0.093174 1.390794 0.353731 6 6 0 -1.251691 0.668295 -0.272600 7 1 0 2.059991 -1.145668 0.537623 8 1 0 -0.174967 -1.318632 1.459273 9 1 0 -0.107365 -2.470013 0.115647 10 1 0 -2.040821 1.271159 -0.705084 11 1 0 -2.038888 -1.274268 -0.705051 12 1 0 2.058278 1.148858 0.537457 13 1 0 1.465569 1.131739 -1.127720 14 1 0 -0.111105 2.469854 0.115572 15 1 0 -0.176933 1.318400 1.459224 16 1 0 1.467368 -1.129618 -1.127594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502150 0.000000 3 C 2.501377 1.541351 0.000000 4 C 2.884481 2.581492 1.541611 0.000000 5 C 2.445353 2.781717 2.581487 1.541350 0.000000 6 C 1.338491 2.445355 2.884499 2.501363 1.502150 7 H 3.441368 2.172791 1.105019 2.181361 3.332203 8 H 2.139377 1.111023 2.181217 2.970375 2.927439 9 H 2.167308 1.105175 2.182356 3.518241 3.868167 10 H 2.140151 3.465457 3.912832 3.374322 2.220074 11 H 1.083151 2.220073 3.374339 3.912809 3.465456 12 H 3.861901 3.332255 2.181361 1.105019 2.172794 13 H 3.369897 3.313879 2.170795 1.107346 2.165984 14 H 3.362914 3.868170 3.518246 2.182357 1.105175 15 H 2.847206 2.927422 2.970329 2.181219 1.111023 16 H 2.886152 2.165986 1.107346 2.170794 3.313924 6 7 8 9 10 6 C 0.000000 7 H 3.861886 0.000000 8 H 2.847208 2.423715 0.000000 9 H 3.362915 2.574759 1.770757 0.000000 10 H 1.083150 4.919556 3.856536 4.290481 0.000000 11 H 2.140151 4.285043 2.856654 2.415395 2.545428 12 H 3.441369 2.294527 3.453351 4.238415 4.285029 13 H 2.886089 2.883277 3.922780 4.122220 3.534519 14 H 2.167309 4.238371 4.020228 4.939869 2.415398 15 H 2.139382 3.453232 2.637033 4.020213 2.856666 16 H 3.369983 1.767600 3.069995 2.412902 4.271959 11 12 13 14 15 11 H 0.000000 12 H 4.919567 0.000000 13 H 4.271854 1.767600 0.000000 14 H 4.290481 2.574731 2.412930 0.000000 15 H 3.856539 2.423750 3.070006 1.770757 0.000000 16 H 3.534587 2.883231 2.261357 4.122286 3.922773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416481 4.6071023 2.6283414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7487571404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146121129245E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289878 -0.000077601 0.000665478 2 6 0.000050386 -0.000807071 -0.001060695 3 6 0.000199450 -0.000050311 0.000506778 4 6 0.000199507 0.000050704 0.000506910 5 6 0.000049180 0.000807080 -0.001060774 6 6 -0.000289896 0.000077101 0.000665277 7 1 -0.000074923 0.000024267 0.000090508 8 1 0.000009731 -0.000290117 -0.000272639 9 1 0.000019608 0.000187006 -0.000252734 10 1 -0.000031512 -0.000056916 0.000196793 11 1 -0.000031588 0.000056893 0.000196845 12 1 -0.000074900 -0.000024397 0.000090536 13 1 0.000117879 -0.000028624 0.000126553 14 1 0.000019890 -0.000186947 -0.000252729 15 1 0.000009268 0.000290107 -0.000272616 16 1 0.000117800 0.000028825 0.000126510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060774 RMS 0.000351003 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066105567 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21029 # 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 -1.254521 -0.670034 -0.264773 2 6 0 -0.090107 -1.399847 0.340261 3 6 0 1.245796 -0.769679 -0.098490 4 6 0 1.244618 0.771561 -0.098564 5 6 0 -0.092222 1.399720 0.340209 6 6 0 -1.255536 0.668127 -0.264793 7 1 0 2.055070 -1.143723 0.554933 8 1 0 -0.175533 -1.356972 1.447277 9 1 0 -0.104466 -2.472809 0.073706 10 1 0 -2.055609 1.267939 -0.682449 11 1 0 -2.053684 -1.271070 -0.682413 12 1 0 2.053360 1.146904 0.554772 13 1 0 1.484846 1.129695 -1.118660 14 1 0 -0.108211 2.472653 0.073631 15 1 0 -0.177560 1.356738 1.447227 16 1 0 1.486637 -1.127543 -1.118536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501517 0.000000 3 C 2.507820 1.540860 0.000000 4 C 2.889899 2.586323 1.541240 0.000000 5 C 2.449657 2.799567 2.586318 1.540859 0.000000 6 C 1.338162 2.449659 2.889915 2.507808 1.501517 7 H 3.442338 2.171052 1.105348 2.179954 3.335576 8 H 2.137104 1.111135 2.180478 2.989499 2.971850 9 H 2.164993 1.105670 2.180255 3.517903 3.881708 10 H 2.138208 3.467883 3.923286 3.388040 2.217675 11 H 1.083664 2.217674 3.388056 3.923266 3.467881 12 H 3.861994 3.335626 2.179955 1.105348 2.171054 13 H 3.387075 3.317756 2.169220 1.107505 2.165261 14 H 3.362295 3.881710 3.517909 2.180256 1.105670 15 H 2.863319 2.971831 2.989453 2.180479 1.111134 16 H 2.907263 2.165262 1.107504 2.169219 3.317799 6 7 8 9 10 6 C 0.000000 7 H 3.861977 0.000000 8 H 2.863323 2.411917 0.000000 9 H 3.362295 2.581017 1.771112 0.000000 10 H 1.083664 4.923912 3.867890 4.286248 0.000000 11 H 2.138208 4.292913 2.840846 2.411502 2.539009 12 H 3.442340 2.290627 3.468995 4.241458 4.292901 13 H 2.907203 2.880017 3.940102 4.114084 3.569904 14 H 2.164994 4.241417 4.069087 4.945464 2.411505 15 H 2.137108 3.468880 2.713712 4.069071 2.840858 16 H 3.387156 1.767450 3.065754 2.400582 4.298373 11 12 13 14 15 11 H 0.000000 12 H 4.923925 0.000000 13 H 4.298276 1.767450 0.000000 14 H 4.286249 2.580988 2.400609 0.000000 15 H 3.867891 2.411951 3.065765 1.771113 0.000000 16 H 3.569969 2.879973 2.257239 4.114148 3.940094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296233 4.6038687 2.6098136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6373264677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165897902306E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134605 -0.000085777 0.000405109 2 6 0.000014022 -0.000481691 -0.000595963 3 6 0.000086373 -0.000060521 0.000297793 4 6 0.000086336 0.000060691 0.000297855 5 6 0.000013302 0.000481685 -0.000596004 6 6 -0.000134708 0.000085550 0.000405038 7 1 -0.000063672 0.000018376 0.000038980 8 1 0.000013113 -0.000176912 -0.000252908 9 1 0.000009746 0.000206472 -0.000126563 10 1 0.000016902 -0.000045858 0.000130783 11 1 0.000016844 0.000045898 0.000130805 12 1 -0.000063662 -0.000018485 0.000038990 13 1 0.000058583 -0.000022231 0.000102790 14 1 0.000010061 -0.000206448 -0.000126561 15 1 0.000012833 0.000176922 -0.000252902 16 1 0.000058533 0.000022329 0.000102758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596004 RMS 0.000211232 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109360608 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47162 # 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 -1.258131 -0.669874 -0.256875 2 6 0 -0.089165 -1.408576 0.326685 3 6 0 1.248313 -0.769510 -0.092338 4 6 0 1.247136 0.771395 -0.092411 5 6 0 -0.091294 1.408450 0.326632 6 6 0 -1.259145 0.667962 -0.256896 7 1 0 2.049770 -1.141813 0.572143 8 1 0 -0.176015 -1.395683 1.434458 9 1 0 -0.101690 -2.474556 0.031554 10 1 0 -2.069681 1.264817 -0.659662 11 1 0 -2.067761 -1.267969 -0.659623 12 1 0 2.048064 1.144986 0.571985 13 1 0 1.503816 1.127685 -1.109317 14 1 0 -0.105439 2.474403 0.031480 15 1 0 -0.178101 1.395447 1.434407 16 1 0 1.505602 -1.125501 -1.109194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 2.513814 1.540401 0.000000 4 C 2.894939 2.591065 1.540905 0.000000 5 C 2.453859 2.817027 2.591060 1.540400 0.000000 6 C 1.337837 2.453861 2.894953 2.513802 1.500901 7 H 3.442703 2.169436 1.105657 2.178581 3.338902 8 H 2.135037 1.111247 2.179887 3.008806 3.016226 9 H 2.162735 1.106152 2.178311 3.517228 3.894215 10 H 2.136324 3.470210 3.933119 3.400958 2.215270 11 H 1.084170 2.215269 3.400974 3.933101 3.470208 12 H 3.861560 3.338951 2.178582 1.105657 2.169438 13 H 3.403854 3.321492 2.167689 1.107666 2.164522 14 H 3.361298 3.894219 3.517235 2.178312 1.106151 15 H 2.879662 3.016207 3.008761 2.179888 1.111246 16 H 2.927842 2.164523 1.107666 2.167687 3.321533 6 7 8 9 10 6 C 0.000000 7 H 3.861542 0.000000 8 H 2.879667 2.400448 0.000000 9 H 3.361298 2.587898 1.771335 0.000000 10 H 1.084170 4.927381 3.879377 4.281784 0.000000 11 H 2.136324 4.299677 2.824923 2.408113 2.532787 12 H 3.442706 2.286799 3.485023 4.244359 4.299667 13 H 2.927784 2.876803 3.957273 4.105530 3.604286 14 H 2.162736 4.244321 4.117147 4.948960 2.408116 15 H 2.135040 3.484909 2.791131 4.117129 2.824936 16 H 3.403931 1.767280 3.061208 2.388439 4.324159 11 12 13 14 15 11 H 0.000000 12 H 4.927395 0.000000 13 H 4.324066 1.767280 0.000000 14 H 4.281785 2.587869 2.388465 0.000000 15 H 3.879377 2.400481 3.061220 1.771336 0.000000 16 H 3.604349 2.876758 2.253187 4.105594 3.957264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173954 4.6014063 2.5921423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5306141236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175979842939E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010828 -0.000093036 0.000175054 2 6 -0.000016377 -0.000210784 -0.000189186 3 6 -0.000001640 -0.000068626 0.000115319 4 6 -0.000001733 0.000068637 0.000115310 5 6 -0.000016685 0.000210743 -0.000189193 6 6 -0.000010962 0.000093015 0.000175034 7 1 -0.000052015 0.000013363 -0.000005132 8 1 0.000015948 -0.000074988 -0.000233821 9 1 0.000001613 0.000219767 -0.000014827 10 1 0.000055242 -0.000036369 0.000072082 11 1 0.000055195 0.000036462 0.000072087 12 1 -0.000052003 -0.000013446 -0.000005134 13 1 0.000008248 -0.000016709 0.000080527 14 1 0.000001948 -0.000219756 -0.000014822 15 1 0.000015828 0.000075004 -0.000233813 16 1 0.000008221 0.000016724 0.000080517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233821 RMS 0.000105335 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228627265 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73298 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -1.231444 -0.712324 -0.278569 2 6 0 -0.369107 -1.415257 0.518474 3 6 0 1.499715 -0.682497 -0.256125 4 6 0 1.498757 0.684624 -0.256266 5 6 0 -0.371427 1.414812 0.518514 6 6 0 -1.232563 0.710493 -0.278576 7 1 0 2.001332 -1.248178 0.519493 8 1 0 -0.023692 -1.036331 1.475704 9 1 0 -0.242386 -2.483888 0.408505 10 1 0 -1.815315 1.218828 -1.046742 11 1 0 -1.813440 -1.221596 -1.046683 12 1 0 1.999532 1.251225 0.519200 13 1 0 1.308555 1.246588 -1.163122 14 1 0 -0.246213 2.483596 0.408427 15 1 0 -0.025368 1.036419 1.475718 16 1 0 1.310627 -1.244883 -1.162963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368583 0.000000 3 C 2.731415 2.151613 0.000000 4 C 3.066914 2.915242 1.367121 0.000000 5 C 2.428926 2.830070 2.915467 2.151987 0.000000 6 C 1.422818 2.428922 3.066964 2.731534 1.368566 7 H 3.372667 2.376320 1.083142 2.142454 3.566722 8 H 2.154326 1.085903 2.333496 2.877370 2.654287 9 H 2.142135 1.081722 2.592616 3.675999 3.902386 10 H 2.158783 3.388189 3.902504 3.448666 2.138515 11 H 1.089988 2.138532 3.448566 3.902446 3.388199 12 H 3.864087 3.566592 2.142481 1.083125 2.376596 13 H 3.327366 3.567595 2.140223 1.083683 2.382968 14 H 3.414169 3.902341 3.676145 2.592883 1.081710 15 H 2.755040 2.654277 2.877469 2.333770 1.085899 16 H 2.743701 2.382806 1.083691 2.140207 3.568004 6 7 8 9 10 6 C 0.000000 7 H 3.864115 0.000000 8 H 2.755043 2.249432 0.000000 9 H 3.414176 2.563897 1.811673 0.000000 10 H 1.089992 4.806871 3.828628 4.278078 0.000000 11 H 2.158790 4.123845 3.098380 2.485792 2.440425 12 H 3.372725 2.499404 3.200195 4.357696 4.123867 13 H 2.743556 3.087878 3.734971 4.334960 3.126160 14 H 2.142137 4.357744 3.684900 4.967485 2.485806 15 H 2.154319 3.200197 2.072751 3.684915 3.098384 16 H 3.327679 1.818720 2.964198 2.533080 3.981820 11 12 13 14 15 11 H 0.000000 12 H 4.806827 0.000000 13 H 3.981500 1.818702 0.000000 14 H 4.278083 2.564056 2.533231 0.000000 15 H 3.828621 2.249730 2.964286 1.811685 0.000000 16 H 3.126317 3.087850 2.491472 4.335271 3.735218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3836038 3.8275407 2.4375009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9264912120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000887 -0.000001 -0.002929 Rot= 0.999999 0.000002 -0.001450 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111884531621 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.50D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135887 -0.002498592 0.000585399 2 6 -0.010054948 -0.003848001 0.003846281 3 6 0.010444905 0.002343561 -0.004156358 4 6 0.010422232 -0.002326160 -0.004150593 5 6 -0.010038741 0.003825612 0.003838920 6 6 0.000127868 0.002499759 0.000581758 7 1 -0.000457366 -0.000016214 0.000066084 8 1 0.000510289 0.000068326 -0.000622740 9 1 -0.000422918 -0.000213564 0.000281967 10 1 0.000228305 -0.000163700 -0.000289559 11 1 0.000228766 0.000164034 -0.000289906 12 1 -0.000462265 0.000015850 0.000071611 13 1 -0.000369653 0.000025506 0.000287323 14 1 -0.000428008 0.000216334 0.000285741 15 1 0.000513129 -0.000065787 -0.000626218 16 1 -0.000377483 -0.000026965 0.000290290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010444905 RMS 0.003355093 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 = 0.000027616 at pt 17 Maximum DWI gradient std dev = 0.038132483 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 -1.230867 -0.716936 -0.277217 2 6 0 -0.386267 -1.421379 0.524222 3 6 0 1.517045 -0.677485 -0.263005 4 6 0 1.516055 0.679643 -0.263132 5 6 0 -0.388564 1.420900 0.524243 6 6 0 -1.231995 0.715108 -0.277225 7 1 0 1.994771 -1.250211 0.522158 8 1 0 -0.013311 -1.034297 1.467392 9 1 0 -0.251852 -2.488692 0.414267 10 1 0 -1.811621 1.216249 -1.052683 11 1 0 -1.809731 -1.219007 -1.052640 12 1 0 1.992884 1.253243 0.521929 13 1 0 1.301807 1.248702 -1.159925 14 1 0 -0.255753 2.488404 0.414236 15 1 0 -0.014932 1.034403 1.467378 16 1 0 1.303787 -1.247012 -1.159747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360842 0.000000 3 C 2.748231 2.189909 0.000000 4 C 3.081592 2.941607 1.357129 0.000000 5 C 2.433548 2.842280 2.941823 2.190205 0.000000 6 C 1.432045 2.433547 3.081678 2.748315 1.360833 7 H 3.365727 2.387184 1.082921 2.137800 3.579822 8 H 2.151004 1.085586 2.337429 2.875981 2.656753 9 H 2.139098 1.081349 2.620718 3.690896 3.913528 10 H 2.162366 3.387528 3.910222 3.461902 2.133932 11 H 1.090156 2.133939 3.461821 3.910121 3.387533 12 H 3.861710 3.579661 2.137815 1.082914 2.387344 13 H 3.325258 3.579844 2.135648 1.083498 2.392369 14 H 3.420988 3.913506 3.691113 2.621020 1.081344 15 H 2.754868 2.656746 2.876062 2.337614 1.085580 16 H 2.735746 2.392162 1.083506 2.135644 3.580171 6 7 8 9 10 6 C 0.000000 7 H 3.861801 0.000000 8 H 2.754867 2.229906 0.000000 9 H 3.420991 2.567643 1.811419 0.000000 10 H 1.090158 4.801267 3.827486 4.279184 0.000000 11 H 2.162371 4.117668 3.100290 2.488152 2.435257 12 H 3.365721 2.503455 3.186151 4.364918 4.117649 13 H 2.735696 3.090982 3.720808 4.342816 3.115444 14 H 2.139099 4.365060 3.684743 4.977098 2.488163 15 H 2.151006 3.186190 2.068700 3.684749 3.100301 16 H 3.325500 1.818316 2.946498 2.537578 3.973019 11 12 13 14 15 11 H 0.000000 12 H 4.801163 0.000000 13 H 3.972753 1.818307 0.000000 14 H 4.279190 2.567798 2.537880 0.000000 15 H 3.827486 2.230042 2.946599 1.811414 0.000000 16 H 3.115485 3.090980 2.495714 4.343145 3.720975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607664 3.7814011 2.4150940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7319189680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000358 0.000000 -0.000110 Rot= 1.000000 -0.000001 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109553361974 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051404 -0.003477084 0.000855231 2 6 -0.015315447 -0.005894267 0.005784287 3 6 0.016008739 0.003404261 -0.006360412 4 6 0.015998459 -0.003377226 -0.006352468 5 6 -0.015309047 0.005866787 0.005775331 6 6 0.000046464 0.003477611 0.000855594 7 1 -0.000434350 -0.000087823 0.000080220 8 1 0.000635171 0.000051662 -0.000724589 9 1 -0.000834069 -0.000403733 0.000506537 10 1 0.000274677 -0.000217961 -0.000428333 11 1 0.000275087 0.000218673 -0.000429060 12 1 -0.000436611 0.000086742 0.000081032 13 1 -0.000379922 0.000085468 0.000287012 14 1 -0.000835733 0.000402728 0.000507200 15 1 0.000636144 -0.000050738 -0.000725510 16 1 -0.000380965 -0.000085098 0.000287928 ------------------------------------------------------------------- Cartesian Forces: Max 0.016008739 RMS 0.005107548 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 = 0.000017192 at pt 45 Maximum DWI gradient std dev = 0.021012496 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 -1.230836 -0.720724 -0.276249 2 6 0 -0.403233 -1.427878 0.530455 3 6 0 1.534765 -0.673632 -0.270025 4 6 0 1.533767 0.675819 -0.270146 5 6 0 -0.405525 1.427369 0.530467 6 6 0 -1.231970 0.718896 -0.276257 7 1 0 1.990932 -1.252016 0.523522 8 1 0 -0.005433 -1.033640 1.460109 9 1 0 -0.264140 -2.494333 0.421358 10 1 0 -1.808621 1.213680 -1.058260 11 1 0 -1.806727 -1.216431 -1.058226 12 1 0 1.989026 1.255041 0.523303 13 1 0 1.297781 1.250495 -1.157655 14 1 0 -0.268058 2.494027 0.421332 15 1 0 -0.007044 1.033757 1.460088 16 1 0 1.299754 -1.248806 -1.157476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354904 0.000000 3 C 2.766008 2.228338 0.000000 4 C 3.097321 2.969592 1.349452 0.000000 5 C 2.438490 2.855248 2.969801 2.228601 0.000000 6 C 1.439621 2.438489 3.097417 2.766079 1.354898 7 H 3.361799 2.400625 1.082743 2.134352 3.594741 8 H 2.148131 1.085322 2.344180 2.878397 2.660991 9 H 2.137018 1.081006 2.651230 3.709516 3.925766 10 H 2.165017 3.387767 3.919374 3.475913 2.130351 11 H 1.090350 2.130356 3.475839 3.919258 3.387771 12 H 3.861404 3.594580 2.134362 1.082738 2.400755 13 H 3.325129 3.594001 2.132208 1.083334 2.404640 14 H 3.427563 3.925751 3.709744 2.651526 1.081003 15 H 2.755129 2.660983 2.878480 2.344340 1.085317 16 H 2.731174 2.404442 1.083339 2.132205 3.594306 6 7 8 9 10 6 C 0.000000 7 H 3.861507 0.000000 8 H 2.755130 2.215933 0.000000 9 H 3.427565 2.576653 1.810954 0.000000 10 H 1.090352 4.797739 3.826763 4.280660 0.000000 11 H 2.165020 4.114050 3.101626 2.490337 2.430112 12 H 3.361779 2.507057 3.177032 4.375494 4.114022 13 H 2.731135 3.093440 3.710569 4.353919 3.108210 14 H 2.137018 4.375650 3.686796 4.988361 2.490345 15 H 2.148132 3.177078 2.067398 3.686798 3.101633 16 H 3.325360 1.817551 2.932841 2.547512 3.966822 11 12 13 14 15 11 H 0.000000 12 H 4.797619 0.000000 13 H 3.966557 1.817543 0.000000 14 H 4.280665 2.576802 2.547827 0.000000 15 H 3.826763 2.216039 2.932938 1.810947 0.000000 16 H 3.108234 3.093438 2.499301 4.354246 3.710722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3354181 3.7318089 2.3909222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4986775103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000378 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106591323881 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411876 -0.003234128 0.000643254 2 6 -0.017285369 -0.007019295 0.006928019 3 6 0.018579540 0.002862458 -0.007355332 4 6 0.018569834 -0.002831184 -0.007349086 5 6 -0.017281683 0.006989090 0.006919736 6 6 -0.000416270 0.003233742 0.000643651 7 1 -0.000205056 -0.000098779 -0.000001941 8 1 0.000506972 -0.000055155 -0.000665505 9 1 -0.001226516 -0.000540282 0.000698396 10 1 0.000228578 -0.000234014 -0.000446781 11 1 0.000228796 0.000234627 -0.000447458 12 1 -0.000206497 0.000098451 -0.000001094 13 1 -0.000179778 0.000094965 0.000200647 14 1 -0.001227823 0.000538476 0.000698680 15 1 0.000507501 0.000055857 -0.000665892 16 1 -0.000180354 -0.000094829 0.000200707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018579540 RMS 0.005835848 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 = 0.000010781 at pt 45 Maximum DWI gradient std dev = 0.011191687 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.231295 -0.723722 -0.275634 2 6 0 -0.419933 -1.434638 0.537056 3 6 0 1.552760 -0.670878 -0.277131 4 6 0 1.551754 0.673096 -0.277247 5 6 0 -0.422223 1.434100 0.537061 6 6 0 -1.232433 0.721894 -0.275641 7 1 0 1.990266 -1.253543 0.523488 8 1 0 -0.000274 -1.034511 1.454178 9 1 0 -0.279645 -2.500801 0.429853 10 1 0 -1.806525 1.211194 -1.063255 11 1 0 -1.804629 -1.213939 -1.063228 12 1 0 1.988345 1.256568 0.523278 13 1 0 1.296807 1.252000 -1.156498 14 1 0 -0.283576 2.500472 0.429828 15 1 0 -0.001880 1.034635 1.454154 16 1 0 1.298776 -1.250309 -1.156319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350620 0.000000 3 C 2.784557 2.266661 0.000000 4 C 3.113915 2.998863 1.343974 0.000000 5 C 2.443617 2.868739 2.999066 2.266894 0.000000 6 C 1.445616 2.443616 3.114019 2.784615 1.350615 7 H 3.361214 2.417031 1.082544 2.131996 3.611608 8 H 2.145752 1.085047 2.354055 2.884882 2.667055 9 H 2.135733 1.080683 2.684428 3.731974 3.938942 10 H 2.166826 3.388814 3.930010 3.490759 2.127672 11 H 1.090564 2.127675 3.490691 3.929882 3.388817 12 H 3.863404 3.611452 2.132003 1.082539 2.417136 13 H 3.327266 3.610173 2.129850 1.083149 2.419993 14 H 3.433842 3.938931 3.732209 2.684715 1.080681 15 H 2.755984 2.667048 2.884966 2.354196 1.085043 16 H 2.730230 2.419805 1.083153 2.129848 3.610460 6 7 8 9 10 6 C 0.000000 7 H 3.863515 0.000000 8 H 2.755983 2.208259 0.000000 9 H 3.433844 2.591701 1.810331 0.000000 10 H 1.090565 4.796697 3.826643 4.282480 0.000000 11 H 2.166829 4.113449 3.102455 2.492163 2.425134 12 H 3.361184 2.510112 3.173361 4.389798 4.113415 13 H 2.730197 3.095317 3.704886 4.368664 3.105000 14 H 2.135733 4.389961 3.691294 5.001274 2.492169 15 H 2.145753 3.173413 2.069147 3.691294 3.102460 16 H 3.327490 1.816569 2.923832 2.563412 3.963654 11 12 13 14 15 11 H 0.000000 12 H 4.796567 0.000000 13 H 3.963390 1.816561 0.000000 14 H 4.282483 2.591844 2.563732 0.000000 15 H 3.826643 2.208344 2.923925 1.810324 0.000000 16 H 3.105014 3.095316 2.502310 4.368988 3.705030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080627 3.6793211 2.3652705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2285231246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000403 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103409085828 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801553 -0.002657551 0.000421805 2 6 -0.017519985 -0.007304957 0.007299465 3 6 0.019261825 0.002107302 -0.007595986 4 6 0.019253108 -0.002075155 -0.007590630 5 6 -0.017518351 0.007274739 0.007292200 6 6 -0.000804832 0.002656492 0.000422241 7 1 0.000077571 -0.000093192 -0.000105251 8 1 0.000295634 -0.000180289 -0.000529698 9 1 -0.001538550 -0.000617247 0.000828689 10 1 0.000154445 -0.000227433 -0.000407035 11 1 0.000154562 0.000227910 -0.000407620 12 1 0.000076477 0.000093349 -0.000104628 13 1 0.000076776 0.000087846 0.000088853 14 1 -0.001539595 0.000614862 0.000828726 15 1 0.000295833 0.000180677 -0.000529965 16 1 0.000076635 -0.000087352 0.000088833 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261825 RMS 0.005979764 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 = 0.000006180 at pt 34 Maximum DWI gradient std dev = 0.007667820 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 -1.232107 -0.726085 -0.275238 2 6 0 -0.436358 -1.441433 0.543822 3 6 0 1.570872 -0.668914 -0.284251 4 6 0 1.569859 0.671162 -0.284363 5 6 0 -0.438646 1.440867 0.543820 6 6 0 -1.233247 0.724255 -0.275245 7 1 0 1.992596 -1.254835 0.522167 8 1 0 0.002364 -1.036819 1.449651 9 1 0 -0.298148 -2.507867 0.439502 10 1 0 -1.805251 1.208804 -1.067625 11 1 0 -1.803355 -1.211544 -1.067604 12 1 0 1.990664 1.257864 0.521964 13 1 0 1.298707 1.253256 -1.156404 14 1 0 -0.302090 2.507509 0.439477 15 1 0 0.000759 1.036948 1.449624 16 1 0 1.300676 -1.251558 -1.156225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347516 0.000000 3 C 2.803576 2.304661 0.000000 4 C 3.131037 3.028837 1.340077 0.000000 5 C 2.448697 2.882302 3.029034 2.304870 0.000000 6 C 1.450340 2.448695 3.131148 2.803624 1.347513 7 H 3.363649 2.436207 1.082342 2.130413 3.630181 8 H 2.143762 1.084766 2.366852 2.895003 2.674687 9 H 2.134919 1.080400 2.720074 3.757613 3.952610 10 H 2.167986 3.390337 3.941790 3.506270 2.125609 11 H 1.090798 2.125611 3.506208 3.941652 3.390340 12 H 3.867535 3.630029 2.130418 1.082339 2.436291 13 H 3.331555 3.628025 2.128253 1.082964 2.438105 14 H 3.439750 3.952602 3.757850 2.720351 1.080398 15 H 2.757424 2.674682 2.895090 2.366978 1.084762 16 H 2.732627 2.437929 1.082967 2.128252 3.628298 6 7 8 9 10 6 C 0.000000 7 H 3.867651 0.000000 8 H 2.757424 2.206531 0.000000 9 H 3.439751 2.612362 1.809610 0.000000 10 H 1.090799 4.797978 3.827137 4.284441 0.000000 11 H 2.167989 4.115639 3.102857 2.493485 2.420349 12 H 3.363611 2.512699 3.174824 4.407515 4.115601 13 H 2.732595 3.096708 3.703575 4.386674 3.105546 14 H 2.134918 4.407681 3.698028 5.015378 2.493489 15 H 2.143763 3.174879 2.073768 3.698027 3.102861 16 H 3.331776 1.815424 2.919301 2.584743 3.963334 11 12 13 14 15 11 H 0.000000 12 H 4.797841 0.000000 13 H 3.963068 1.815418 0.000000 14 H 4.284443 2.612497 2.585061 0.000000 15 H 3.827137 2.206599 2.919390 1.809604 0.000000 16 H 3.105553 3.096707 2.504814 4.386994 3.703713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2799061 3.6250412 2.3387414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9316594457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100228671015 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059577 -0.002060731 0.000275350 2 6 -0.016869619 -0.007060774 0.007170770 3 6 0.018874731 0.001465108 -0.007406866 4 6 0.018867115 -0.001433835 -0.007402439 5 6 -0.016869366 0.007032012 0.007164564 6 6 -0.001061844 0.002059231 0.000275735 7 1 0.000331020 -0.000081499 -0.000196680 8 1 0.000089230 -0.000288780 -0.000378897 9 1 -0.001750839 -0.000640777 0.000896324 10 1 0.000082074 -0.000211343 -0.000345114 11 1 0.000082120 0.000211678 -0.000345602 12 1 0.000330135 0.000082069 -0.000196191 13 1 0.000308613 0.000074898 -0.000013997 14 1 -0.001751696 0.000638006 0.000896227 15 1 0.000089213 0.000288846 -0.000379117 16 1 0.000308689 -0.000074111 -0.000014066 ------------------------------------------------------------------- Cartesian Forces: Max 0.018874731 RMS 0.005806009 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= -0.0001576427 Current lowest Hessian eigenvalue = 0.0000212090 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003514 at pt 34 Maximum DWI gradient std dev = 0.005498657 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # 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 -1.233177 -0.727947 -0.274961 2 6 0 -0.452518 -1.448112 0.550613 3 6 0 1.589008 -0.667500 -0.291342 4 6 0 1.587988 0.669778 -0.291449 5 6 0 -0.454807 1.447519 0.550606 6 6 0 -1.234320 0.726116 -0.274967 7 1 0 1.997599 -1.255931 0.519733 8 1 0 0.002809 -1.040398 1.446455 9 1 0 -0.319289 -2.515299 0.450021 10 1 0 -1.804692 1.206505 -1.071392 11 1 0 -1.802795 -1.209242 -1.071377 12 1 0 1.995657 1.258968 0.519535 13 1 0 1.303141 1.254302 -1.157260 14 1 0 -0.323240 2.514908 0.449995 15 1 0 0.001203 1.040526 1.446426 16 1 0 1.305112 -1.252595 -1.157083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345228 0.000000 3 C 2.822880 2.342236 0.000000 4 C 3.148472 3.059116 1.337278 0.000000 5 C 2.453583 2.895632 3.059307 2.342423 0.000000 6 C 1.454063 2.453582 3.148589 2.822918 1.345226 7 H 3.368712 2.457837 1.082146 2.129355 3.650190 8 H 2.142093 1.084475 2.382229 2.908230 2.683596 9 H 2.134342 1.080165 2.757821 3.785789 3.966409 10 H 2.168648 3.392089 3.954436 3.522309 2.123948 11 H 1.091049 2.123949 3.522253 3.954290 3.392090 12 H 3.873555 3.650043 2.129358 1.082143 2.457904 13 H 3.337765 3.647220 2.127171 1.082790 2.458561 14 H 3.445236 3.966404 3.786026 2.758085 1.080163 15 H 2.759413 2.683591 2.908318 2.382341 1.084473 16 H 2.737938 2.458397 1.082793 2.127171 3.647482 6 7 8 9 10 6 C 0.000000 7 H 3.873675 0.000000 8 H 2.759412 2.210080 0.000000 9 H 3.445237 2.637961 1.808856 0.000000 10 H 1.091050 4.801321 3.828209 4.286367 0.000000 11 H 2.168650 4.120292 3.102933 2.494238 2.415748 12 H 3.368667 2.514900 3.180835 4.428194 4.120249 13 H 2.737906 3.097716 3.706190 4.407440 3.109386 14 H 2.134342 4.428361 3.706675 5.030208 2.494240 15 H 2.142093 3.180892 2.080925 3.706673 3.102936 16 H 3.337984 1.814183 2.918806 2.610725 3.965525 11 12 13 14 15 11 H 0.000000 12 H 4.801177 0.000000 13 H 3.965257 1.814178 0.000000 14 H 4.286368 2.638087 2.611036 0.000000 15 H 3.828211 2.210134 2.918891 1.808850 0.000000 16 H 3.109390 3.097716 2.506897 4.407755 3.706324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2518158 3.5697958 2.3117731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6166659089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000436 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971678162337E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206933 -0.001552776 0.000204849 2 6 -0.015793612 -0.006522655 0.006754786 3 6 0.017915130 0.001001281 -0.006986999 4 6 0.017908743 -0.000971806 -0.006983431 5 6 -0.015794253 0.006496030 0.006749607 6 6 -0.001208407 0.001551014 0.000205143 7 1 0.000524505 -0.000068831 -0.000262869 8 1 -0.000076676 -0.000366908 -0.000243318 9 1 -0.001864032 -0.000622956 0.000910042 10 1 0.000023013 -0.000192110 -0.000280991 11 1 0.000023012 0.000192321 -0.000281384 12 1 0.000523766 0.000069706 -0.000262472 13 1 0.000483566 0.000061251 -0.000094615 14 1 -0.001864731 0.000619976 0.000909879 15 1 -0.000076840 0.000366716 -0.000243524 16 1 0.000483749 -0.000060252 -0.000094702 ------------------------------------------------------------------- Cartesian Forces: Max 0.017915130 RMS 0.005467810 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 = 0.000001980 at pt 34 Maximum DWI gradient std dev = 0.004122680 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56718 # 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 -1.234451 -0.729418 -0.274732 2 6 0 -0.468441 -1.454578 0.557348 3 6 0 1.607123 -0.666461 -0.298376 4 6 0 1.606098 0.668768 -0.298480 5 6 0 -0.470731 1.453958 0.557336 6 6 0 -1.235595 0.727585 -0.274738 7 1 0 2.004899 -1.256867 0.516384 8 1 0 0.001427 -1.045038 1.444447 9 1 0 -0.342626 -2.522879 0.461126 10 1 0 -1.804727 1.204285 -1.074621 11 1 0 -1.802830 -1.207021 -1.074610 12 1 0 2.002949 1.259917 0.516191 13 1 0 1.309702 1.255176 -1.158927 14 1 0 -0.346585 2.522451 0.461097 15 1 0 -0.000182 1.045163 1.444415 16 1 0 1.311675 -1.253455 -1.158751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343498 0.000000 3 C 2.842370 2.379361 0.000000 4 C 3.166103 3.089458 1.335230 0.000000 5 C 2.458197 2.908536 3.089643 2.379529 0.000000 6 C 1.457003 2.458196 3.166224 2.842401 1.343496 7 H 3.376013 2.481568 1.081961 2.128642 3.671374 8 H 2.140698 1.084178 2.399794 2.924020 2.693488 9 H 2.133856 1.079979 2.797258 3.815906 3.980062 10 H 2.168927 3.393897 3.967741 3.538770 2.122537 11 H 1.091313 2.122538 3.538718 3.967588 3.393898 12 H 3.881208 3.671232 2.128644 1.081959 2.481620 13 H 3.345613 3.667446 2.126428 1.082633 2.480930 14 H 3.450276 3.980059 3.816142 2.797511 1.079978 15 H 2.761888 2.693485 2.924108 2.399893 1.084176 16 H 2.745700 2.480778 1.082634 2.126428 3.667698 6 7 8 9 10 6 C 0.000000 7 H 3.881331 0.000000 8 H 2.761886 2.218124 0.000000 9 H 3.450276 2.667718 1.808122 0.000000 10 H 1.091314 4.806435 3.829798 4.288124 0.000000 11 H 2.168928 4.127051 3.102778 2.494426 2.411307 12 H 3.375962 2.516784 3.190700 4.451326 4.127005 13 H 2.745666 3.098439 3.712159 4.430401 3.115985 14 H 2.133855 4.451492 3.716863 5.045332 2.494427 15 H 2.140698 3.190758 2.090202 3.716861 3.102780 16 H 3.345831 1.812912 2.921785 2.640483 3.969827 11 12 13 14 15 11 H 0.000000 12 H 4.806286 0.000000 13 H 3.969556 1.812907 0.000000 14 H 4.288124 2.667834 2.640786 0.000000 15 H 3.829799 2.218164 2.921864 1.808117 0.000000 16 H 3.115988 3.098439 2.508632 4.430712 3.712289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243708 3.5141607 2.2846616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2902128801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942887113912E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283430 -0.001151255 0.000185508 2 6 -0.014533200 -0.005850727 0.006198491 3 6 0.016674632 0.000684175 -0.006454545 4 6 0.016669464 -0.000656920 -0.006451728 5 6 -0.014534391 0.005826490 0.006194249 6 6 -0.001284342 0.001149346 0.000185688 7 1 0.000655113 -0.000056893 -0.000302746 8 1 -0.000195885 -0.000413090 -0.000133881 9 1 -0.001890361 -0.000576694 0.000882752 10 1 -0.000020329 -0.000172585 -0.000223923 11 1 -0.000020367 0.000172695 -0.000224234 12 1 0.000654492 0.000057963 -0.000302428 13 1 0.000597723 0.000048761 -0.000150797 14 1 -0.001890919 0.000573666 0.000882561 15 1 -0.000196142 0.000412707 -0.000134075 16 1 0.000597943 -0.000047639 -0.000150892 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674632 RMS 0.005052514 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 = 0.000001077 at pt 34 Maximum DWI gradient std dev = 0.003254955 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82846 # 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 -1.235905 -0.730583 -0.274505 2 6 0 -0.484155 -1.460777 0.563982 3 6 0 1.625214 -0.665680 -0.305342 4 6 0 1.624183 0.668017 -0.305443 5 6 0 -0.486447 1.460130 0.563966 6 6 0 -1.237050 0.728748 -0.274511 7 1 0 2.014145 -1.257668 0.512307 8 1 0 -0.001455 -1.050526 1.443462 9 1 0 -0.367697 -2.530421 0.472563 10 1 0 -1.805243 1.202133 -1.077395 11 1 0 -1.803347 -1.204868 -1.077388 12 1 0 2.012187 1.260733 0.512117 13 1 0 1.318001 1.255906 -1.161264 14 1 0 -0.371663 2.529953 0.472532 15 1 0 -0.003067 1.050646 1.443427 16 1 0 1.319977 -1.254171 -1.161089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342152 0.000000 3 C 2.862021 2.416059 0.000000 4 C 3.183888 3.119736 1.333697 0.000000 5 C 2.462508 2.920908 3.119916 2.416210 0.000000 6 C 1.459332 2.462507 3.184012 2.862044 1.342151 7 H 3.385221 2.507076 1.081790 2.128156 3.693515 8 H 2.139542 1.083877 2.419188 2.941897 2.704094 9 H 2.133380 1.079842 2.837973 3.847451 3.993364 10 H 2.168910 3.395656 3.981560 3.555580 2.121285 11 H 1.091585 2.121286 3.555532 3.981401 3.395657 12 H 3.890273 3.693377 2.128158 1.081788 2.507114 13 H 3.354835 3.688442 2.125905 1.082493 2.504826 14 H 3.454863 3.993362 3.847684 2.838213 1.079841 15 H 2.764771 2.704092 2.941983 2.419276 1.083875 16 H 2.755487 2.504686 1.082494 2.125905 3.688687 6 7 8 9 10 6 C 0.000000 7 H 3.890399 0.000000 8 H 2.764768 2.229933 0.000000 9 H 3.454863 2.700861 1.807447 0.000000 10 H 1.091586 4.813055 3.831820 4.289623 0.000000 11 H 2.168911 4.135597 3.102470 2.494099 2.407002 12 H 3.385164 2.518402 3.203760 4.476412 4.135548 13 H 2.755451 3.098954 3.720912 4.455024 3.124832 14 H 2.133379 4.476576 3.728216 5.060375 2.494099 15 H 2.139543 3.203817 2.101173 3.728213 3.102472 16 H 3.355052 1.811667 2.927685 2.673178 3.975856 11 12 13 14 15 11 H 0.000000 12 H 4.812901 0.000000 13 H 3.975582 1.811663 0.000000 14 H 4.289622 2.700968 2.673471 0.000000 15 H 3.831822 2.229961 2.927758 1.807443 0.000000 16 H 3.124834 3.098954 2.510077 4.455329 3.721039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979236 3.4584988 2.2575868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9570574161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916226403618E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320751 -0.000845042 0.000194736 2 6 -0.013216645 -0.005140914 0.005590802 3 6 0.015320448 0.000470230 -0.005878063 4 6 0.015316392 -0.000445348 -0.005875879 5 6 -0.013218134 0.005119095 0.005587376 6 6 -0.001321269 0.000843055 0.000194811 7 1 0.000731774 -0.000046082 -0.000320625 8 1 -0.000274788 -0.000431186 -0.000051054 9 1 -0.001846658 -0.000513382 0.000827304 10 1 -0.000049437 -0.000153832 -0.000176945 11 1 -0.000049500 0.000153865 -0.000177183 12 1 0.000731257 0.000047261 -0.000320371 13 1 0.000659644 0.000037985 -0.000185344 14 1 -0.001847092 0.000510424 0.000827111 15 1 -0.000275104 0.000430682 -0.000051239 16 1 0.000659862 -0.000036811 -0.000185437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015320448 RMS 0.004609510 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002728852 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08975 # 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 -1.237539 -0.731509 -0.274248 2 6 0 -0.499692 -1.466680 0.570496 3 6 0 1.643293 -0.665079 -0.312238 4 6 0 1.642258 0.667445 -0.312337 5 6 0 -0.501985 1.466008 0.570475 6 6 0 -1.238685 0.729671 -0.274254 7 1 0 2.025042 -1.258351 0.507657 8 1 0 -0.005583 -1.056657 1.443350 9 1 0 -0.394048 -2.537770 0.484120 10 1 0 -1.806143 1.200039 -1.079802 11 1 0 -1.804248 -1.202774 -1.079798 12 1 0 2.023078 1.261434 0.507471 13 1 0 1.327704 1.256517 -1.164144 14 1 0 -0.398020 2.537260 0.484086 15 1 0 -0.007200 1.056769 1.443313 16 1 0 1.329683 -1.254765 -1.163970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341077 0.000000 3 C 2.881849 2.452380 0.000000 4 C 3.201836 3.149894 1.332524 0.000000 5 C 2.466511 2.932690 3.150069 2.452517 0.000000 6 C 1.461180 2.466510 3.201963 2.881867 1.341077 7 H 3.396083 2.534094 1.081634 2.127817 3.716443 8 H 2.138593 1.083576 2.440127 2.961477 2.715173 9 H 2.132881 1.079747 2.879569 3.879986 4.006164 10 H 2.168664 3.397307 3.995802 3.572693 2.120137 11 H 1.091861 2.120138 3.572647 3.995638 3.397307 12 H 3.900580 3.716308 2.127818 1.081633 2.534120 13 H 3.365209 3.710007 2.125529 1.082371 2.529931 14 H 3.459005 4.006163 3.880215 2.879798 1.079747 15 H 2.767975 2.715171 2.961562 2.440204 1.083575 16 H 2.766954 2.529801 1.082372 2.125529 3.710245 6 7 8 9 10 6 C 0.000000 7 H 3.900709 0.000000 8 H 2.767973 2.244915 0.000000 9 H 3.459005 2.736688 1.806854 0.000000 10 H 1.091862 4.820964 3.834187 4.290814 0.000000 11 H 2.168665 4.145669 3.102068 2.493335 2.402814 12 H 3.396021 2.519786 3.219454 4.502998 4.145617 13 H 2.766915 3.099317 3.731951 4.480828 3.135491 14 H 2.132880 4.503161 3.740379 5.075032 2.493334 15 H 2.138594 3.219510 2.113427 3.740376 3.102069 16 H 3.365426 1.810490 2.936036 2.708054 3.983285 11 12 13 14 15 11 H 0.000000 12 H 4.820806 0.000000 13 H 3.983008 1.810488 0.000000 14 H 4.290812 2.736786 2.708337 0.000000 15 H 3.834189 2.244932 2.936103 1.806851 0.000000 16 H 3.135493 3.099317 2.511283 4.481128 3.732074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726781 3.4030187 2.2306487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6204339381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891828594565E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001339115 -0.000616381 0.000217199 2 6 -0.011912394 -0.004445619 0.004981315 3 6 0.013947068 0.000325216 -0.005296706 4 6 0.013943966 -0.000302703 -0.005295044 5 6 -0.011913999 0.004426132 0.004978577 6 6 -0.001339364 0.000614351 0.000217193 7 1 0.000766593 -0.000036482 -0.000322104 8 1 -0.000323224 -0.000426793 0.000009173 9 1 -0.001750305 -0.000442047 0.000754548 10 1 -0.000067067 -0.000136130 -0.000139998 11 1 -0.000067145 0.000136109 -0.000140175 12 1 0.000766170 0.000037708 -0.000321902 13 1 0.000681412 0.000029003 -0.000202682 14 1 -0.001750632 0.000439246 0.000754370 15 1 -0.000323570 0.000426220 0.000009001 16 1 0.000681605 -0.000027830 -0.000202763 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947068 RMS 0.004166326 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002443480 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35106 # 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 -1.239371 -0.732245 -0.273941 2 6 0 -0.515077 -1.472272 0.576881 3 6 0 1.661391 -0.664607 -0.319065 4 6 0 1.660352 0.667002 -0.319162 5 6 0 -0.517372 1.471575 0.576857 6 6 0 -1.240516 0.730405 -0.273947 7 1 0 2.037364 -1.258928 0.502555 8 1 0 -0.010787 -1.063240 1.443992 9 1 0 -0.421248 -2.544803 0.495622 10 1 0 -1.807347 1.198000 -1.081924 11 1 0 -1.805453 -1.200735 -1.081923 12 1 0 2.035394 1.262030 0.502371 13 1 0 1.338544 1.257028 -1.167459 14 1 0 -0.425226 2.544250 0.495585 15 1 0 -0.012409 1.063343 1.443953 16 1 0 1.340527 -1.255257 -1.167286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340202 0.000000 3 C 2.901901 2.488384 0.000000 4 C 3.219989 3.179918 1.331610 0.000000 5 C 2.470215 2.943847 3.180088 2.488508 0.000000 6 C 1.462650 2.470213 3.220118 2.901914 1.340201 7 H 3.408421 2.562420 1.081495 2.127572 3.740032 8 H 2.137819 1.083280 2.462409 2.982475 2.726507 9 H 2.132350 1.079690 2.921684 3.913135 4.018349 10 H 2.168243 3.398815 4.010411 3.590084 2.119064 11 H 1.092139 2.119065 3.590041 4.010244 3.398815 12 H 3.912017 3.739901 2.127573 1.081495 2.562434 13 H 3.376570 3.731985 2.125249 1.082266 2.555992 14 H 3.462719 4.018349 3.913360 2.921902 1.079689 15 H 2.771413 2.726505 2.982558 2.462476 1.083279 16 H 2.779834 2.555871 1.082266 2.125249 3.732216 6 7 8 9 10 6 C 0.000000 7 H 3.912148 0.000000 8 H 2.771410 2.262636 0.000000 9 H 3.462719 2.774581 1.806353 0.000000 10 H 1.092139 4.829997 3.836807 4.291677 0.000000 11 H 2.168244 4.157066 3.101609 2.492226 2.398736 12 H 3.408355 2.520959 3.237343 4.530686 4.157011 13 H 2.779793 3.099569 3.744865 4.507397 3.147607 14 H 2.132349 4.530846 3.753029 5.089055 2.492224 15 H 2.137820 3.237398 2.126584 3.753025 3.101610 16 H 3.376787 1.809410 2.946471 2.744457 3.991850 11 12 13 14 15 11 H 0.000000 12 H 4.829835 0.000000 13 H 3.991571 1.809408 0.000000 14 H 4.291675 2.774668 2.744730 0.000000 15 H 3.836809 2.262642 2.946533 1.806351 0.000000 16 H 3.147610 3.099569 2.512286 4.507691 3.744985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487513 3.3478256 2.2038963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2824741722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869715803197E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349900 -0.000448040 0.000243481 2 6 -0.010656646 -0.003790642 0.004396110 3 6 0.012607134 0.000225830 -0.004732420 4 6 0.012604819 -0.000205593 -0.004731178 5 6 -0.010658235 0.003773348 0.004393939 6 6 -0.001349977 0.000445985 0.000243409 7 1 0.000770824 -0.000028143 -0.000312325 8 1 -0.000350264 -0.000405550 0.000051873 9 1 -0.001617178 -0.000369408 0.000672833 10 1 -0.000076033 -0.000119459 -0.000111725 11 1 -0.000076122 0.000119403 -0.000111853 12 1 0.000770487 0.000029367 -0.000312169 13 1 0.000674481 0.000021713 -0.000207150 14 1 -0.001617412 0.000366828 0.000672676 15 1 -0.000350616 0.000404941 0.000051720 16 1 0.000674640 -0.000020579 -0.000207219 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607134 RMS 0.003738015 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327530 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61236 # 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 -1.241431 -0.732832 -0.273568 2 6 0 -0.530330 -1.477537 0.583138 3 6 0 1.679540 -0.664230 -0.325826 4 6 0 1.678499 0.666655 -0.325921 5 6 0 -0.532628 1.476815 0.583111 6 6 0 -1.242577 0.730988 -0.273574 7 1 0 2.050944 -1.259406 0.497091 8 1 0 -0.016966 -1.070098 1.445302 9 1 0 -0.448891 -2.551422 0.506924 10 1 0 -1.808787 1.196017 -1.083836 11 1 0 -1.806895 -1.198753 -1.083837 12 1 0 2.048968 1.262530 0.496910 13 1 0 1.350316 1.257455 -1.171116 14 1 0 -0.452873 2.550826 0.506884 15 1 0 -0.018595 1.070190 1.445260 16 1 0 1.352301 -1.255665 -1.170944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339476 0.000000 3 C 2.922244 2.524126 0.000000 4 C 3.238409 3.209809 1.330885 0.000000 5 C 2.473629 2.954353 3.209974 2.524239 0.000000 6 C 1.463820 2.473628 3.238539 2.922253 1.339476 7 H 3.422123 2.591903 1.081373 2.127387 3.764193 8 H 2.137189 1.082994 2.485912 3.004687 2.737890 9 H 2.131797 1.079662 2.963981 3.946573 4.029828 10 H 2.167691 3.400168 4.025360 3.607744 2.118052 11 H 1.092414 2.118052 3.607704 4.025190 3.400168 12 H 3.924517 3.764065 2.127387 1.081372 2.591908 13 H 3.388803 3.754254 2.125036 1.082175 2.582811 14 H 3.466026 4.029828 3.946793 2.964188 1.079662 15 H 2.774993 2.737889 3.004767 2.485971 1.082993 16 H 2.793937 2.582699 1.082176 2.125036 3.754479 6 7 8 9 10 6 C 0.000000 7 H 3.924649 0.000000 8 H 2.774990 2.282805 0.000000 9 H 3.466025 2.813997 1.805945 0.000000 10 H 1.092415 4.840036 3.839588 4.292217 0.000000 11 H 2.167691 4.169644 3.101120 2.490865 2.394771 12 H 3.422053 2.521937 3.257098 4.559126 4.169587 13 H 2.793893 3.099739 3.759336 4.534370 3.160905 14 H 2.131796 4.559283 3.765863 5.102249 2.490863 15 H 2.137190 3.257151 2.140288 3.765860 3.101120 16 H 3.389019 1.808440 2.958729 2.781820 4.001350 11 12 13 14 15 11 H 0.000000 12 H 4.839872 0.000000 13 H 4.001070 1.808439 0.000000 14 H 4.292215 2.814075 2.782082 0.000000 15 H 3.839590 2.282801 2.958785 1.805943 0.000000 16 H 3.160909 3.099740 2.513121 4.534659 3.759452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262157 3.2929595 2.1773486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9445622958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849840165135E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358411 -0.000325429 0.000268041 2 6 -0.009468130 -0.003186905 0.003848083 3 6 0.011329379 0.000156913 -0.004197103 4 6 0.011327691 -0.000138821 -0.004196192 5 6 -0.009469605 0.003171646 0.003846373 6 6 -0.001358377 0.000323354 0.000267927 7 1 0.000753528 -0.000021086 -0.000295351 8 1 -0.000362754 -0.000372397 0.000081624 9 1 -0.001460937 -0.000300134 0.000588235 10 1 -0.000078886 -0.000103703 -0.000090466 11 1 -0.000078979 0.000103626 -0.000090556 12 1 0.000753266 0.000022277 -0.000295232 13 1 0.000648139 0.000015949 -0.000202459 14 1 -0.001461093 0.000297811 0.000588102 15 1 -0.000363095 0.000371777 0.000081489 16 1 0.000648262 -0.000014877 -0.000202514 ------------------------------------------------------------------- Cartesian Forces: Max 0.011329379 RMS 0.003332597 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87368 # 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 -1.243760 -0.733300 -0.273119 2 6 0 -0.545466 -1.482459 0.589267 3 6 0 1.697778 -0.663925 -0.332525 4 6 0 1.696735 0.666378 -0.332619 5 6 0 -0.547766 1.481713 0.589238 6 6 0 -1.244906 0.731453 -0.273126 7 1 0 2.065663 -1.259793 0.491331 8 1 0 -0.024079 -1.077058 1.447225 9 1 0 -0.476594 -2.557553 0.517904 10 1 0 -1.810413 1.194098 -1.085604 11 1 0 -1.808523 -1.196837 -1.085606 12 1 0 2.063682 1.262940 0.491152 13 1 0 1.362863 1.257813 -1.175039 14 1 0 -0.480580 2.556912 0.517862 15 1 0 -0.025714 1.077138 1.447180 16 1 0 1.364851 -1.256002 -1.174868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.942956 2.559657 0.000000 4 C 3.257169 3.239574 1.330304 0.000000 5 C 2.476762 2.964173 3.239734 2.559760 0.000000 6 C 1.464753 2.476761 3.257299 2.942962 1.338867 7 H 3.437130 2.622434 1.081266 2.127237 3.788859 8 H 2.136674 1.082721 2.510574 3.027972 2.749127 9 H 2.131234 1.079658 3.006152 3.980010 4.040522 10 H 2.167046 3.401359 4.040642 3.625680 2.117096 11 H 1.092684 2.117096 3.625641 4.040469 3.401359 12 H 3.938053 3.788733 2.127238 1.081266 2.622431 13 H 3.401834 3.776716 2.124870 1.082098 2.610231 14 H 3.468947 4.040523 3.980225 3.006349 1.079658 15 H 2.778624 2.749126 3.028048 2.510625 1.082720 16 H 2.809131 2.610127 1.082099 2.124871 3.776937 6 7 8 9 10 6 C 0.000000 7 H 3.938187 0.000000 8 H 2.778621 2.305243 0.000000 9 H 3.468946 2.854462 1.805622 0.000000 10 H 1.092684 4.851007 3.842442 4.292458 0.000000 11 H 2.167047 4.183301 3.100616 2.489342 2.390936 12 H 3.437056 2.522735 3.278477 4.588016 4.183242 13 H 2.809086 3.099848 3.775116 4.561433 3.175176 14 H 2.131233 4.588169 3.778604 5.114466 2.489341 15 H 2.136675 3.278529 2.154197 3.778601 3.100616 16 H 3.402050 1.807587 2.972628 2.819651 4.011640 11 12 13 14 15 11 H 0.000000 12 H 4.850840 0.000000 13 H 4.011358 1.807586 0.000000 14 H 4.292455 2.854531 2.819903 0.000000 15 H 3.842444 2.305231 2.972680 1.805621 0.000000 16 H 3.175180 3.099848 2.513815 4.561717 3.775228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051267 3.2384226 2.1510099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6076097140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832108573754E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366262 -0.000236665 0.000287541 2 6 -0.008356175 -0.002637952 0.003343144 3 6 0.010128795 0.000108665 -0.003696894 4 6 0.010127594 -0.000092564 -0.003696240 5 6 -0.008357470 0.002624563 0.003341805 6 6 -0.001366160 0.000234573 0.000287401 7 1 0.000721526 -0.000015296 -0.000274133 8 1 -0.000365251 -0.000331433 0.000101870 9 1 -0.001292880 -0.000237218 0.000505089 10 1 -0.000077639 -0.000088772 -0.000074553 11 1 -0.000077732 0.000088685 -0.000074612 12 1 0.000721329 0.000016432 -0.000274045 13 1 0.000609388 0.000011493 -0.000191533 14 1 -0.001292973 0.000235169 0.000504977 15 1 -0.000365567 0.000330816 0.000101756 16 1 0.000609478 -0.000010498 -0.000191574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128795 RMS 0.002954175 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372806 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13499 # 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 -1.246408 -0.733674 -0.272587 2 6 0 -0.560486 -1.487016 0.595269 3 6 0 1.716142 -0.663674 -0.339162 4 6 0 1.715096 0.666157 -0.339255 5 6 0 -0.562788 1.486246 0.595237 6 6 0 -1.247554 0.731823 -0.272594 7 1 0 2.081434 -1.260098 0.485325 8 1 0 -0.032117 -1.083954 1.449726 9 1 0 -0.503999 -2.563137 0.528462 10 1 0 -1.812189 1.192260 -1.087280 11 1 0 -1.810301 -1.195001 -1.087284 12 1 0 2.079450 1.263270 0.485148 13 1 0 1.376067 1.258113 -1.179161 14 1 0 -0.507988 2.562453 0.528418 15 1 0 -0.033759 1.084021 1.449679 16 1 0 1.378056 -1.256280 -1.178991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338353 0.000000 3 C 2.964125 2.595012 0.000000 4 C 3.276352 3.269214 1.329832 0.000000 5 C 2.479617 2.973263 3.269370 2.595107 0.000000 6 C 1.465498 2.479616 3.276482 2.964127 1.338353 7 H 3.453417 2.653925 1.081175 2.127109 3.813974 8 H 2.136250 1.082465 2.536369 3.052228 2.760017 9 H 2.130677 1.079671 3.047910 4.013185 4.050360 10 H 2.166346 3.402389 4.056265 3.643908 2.116198 11 H 1.092945 2.116198 3.643870 4.056091 3.402389 12 H 3.952630 3.813851 2.127109 1.081175 2.653914 13 H 3.415621 3.799286 2.124739 1.082033 2.638123 14 H 3.471502 4.050362 4.013396 3.048098 1.079671 15 H 2.782218 2.760017 3.052302 2.536413 1.082465 16 H 2.825331 2.638026 1.082033 2.124740 3.799502 6 7 8 9 10 6 C 0.000000 7 H 3.952765 0.000000 8 H 2.782215 2.329848 0.000000 9 H 3.471502 2.895555 1.805376 0.000000 10 H 1.092945 4.862864 3.845284 4.292434 0.000000 11 H 2.166346 4.197968 3.100112 2.487741 2.387261 12 H 3.453340 2.523368 3.301301 4.617085 4.197907 13 H 2.825284 3.099911 3.792007 4.588309 3.190259 14 H 2.130677 4.617235 3.790983 5.125592 2.487740 15 H 2.136251 3.301350 2.167976 3.790980 3.100112 16 H 3.415836 1.806849 2.988049 2.857517 4.022614 11 12 13 14 15 11 H 0.000000 12 H 4.862695 0.000000 13 H 4.022331 1.806848 0.000000 14 H 4.292432 2.895615 2.857760 0.000000 15 H 3.845286 2.329828 2.988096 1.805375 0.000000 16 H 3.190264 3.099911 2.514395 4.588587 3.792116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855385 3.1841995 2.1248791 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2722597210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816398494825E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372585 -0.000172564 0.000300009 2 6 -0.007325178 -0.002144010 0.002883487 3 6 0.009012391 0.000074692 -0.003234597 4 6 0.009011563 -0.000060421 -0.003234141 5 6 -0.007326249 0.002132331 0.002882443 6 6 -0.001372445 0.000170458 0.000299856 7 1 0.000679814 -0.000010696 -0.000250734 8 1 -0.000360491 -0.000286019 0.000114935 9 1 -0.001122194 -0.000182363 0.000426471 10 1 -0.000073953 -0.000074634 -0.000062502 11 1 -0.000074042 0.000074543 -0.000062539 12 1 0.000679670 0.000011764 -0.000250672 13 1 0.000563322 0.000008113 -0.000176604 14 1 -0.001122236 0.000180591 0.000426380 15 1 -0.000360771 0.000285417 0.000114841 16 1 0.000563384 -0.000007203 -0.000176634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009012391 RMS 0.002604657 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39630 # 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 -1.249430 -0.733973 -0.271968 2 6 0 -0.575386 -1.491180 0.601141 3 6 0 1.734663 -0.663467 -0.345738 4 6 0 1.733616 0.665979 -0.345830 5 6 0 -0.577690 1.490386 0.601107 6 6 0 -1.250575 0.732118 -0.271975 7 1 0 2.098195 -1.260328 0.479111 8 1 0 -0.041088 -1.090619 1.452785 9 1 0 -0.530774 -2.568134 0.538518 10 1 0 -1.814094 1.190523 -1.088909 11 1 0 -1.812209 -1.193266 -1.088914 12 1 0 2.096208 1.263526 0.478936 13 1 0 1.389833 1.258367 -1.183424 14 1 0 -0.534765 2.567407 0.538472 15 1 0 -0.042737 1.090670 1.452735 16 1 0 1.391823 -1.256512 -1.183254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337915 0.000000 3 C 2.985838 2.630212 0.000000 4 C 3.296041 3.298723 1.329446 0.000000 5 C 2.482190 2.981566 3.298875 2.630299 0.000000 6 C 1.466091 2.482189 3.296171 2.985838 1.337915 7 H 3.470988 2.686302 1.081098 2.126993 3.839488 8 H 2.135897 1.082229 2.563286 3.077373 2.770357 9 H 2.130141 1.079695 3.088992 4.045864 4.059273 10 H 2.165623 3.403262 4.072255 3.662453 2.115364 11 H 1.093192 2.115365 3.662417 4.072080 3.403262 12 H 3.968268 3.839368 2.126993 1.081098 2.686284 13 H 3.430143 3.821880 2.124635 1.081977 2.666370 14 H 3.473712 4.059274 4.046070 3.089171 1.079695 15 H 2.785684 2.770357 3.077443 2.563324 1.082229 16 H 2.842483 2.666279 1.081978 2.124635 3.822090 6 7 8 9 10 6 C 0.000000 7 H 3.968403 0.000000 8 H 2.785681 2.356560 0.000000 9 H 3.473711 2.936897 1.805194 0.000000 10 H 1.093193 4.875588 3.848033 4.292194 0.000000 11 H 2.165623 4.213604 3.099618 2.486136 2.383789 12 H 3.470910 2.523854 3.325419 4.646095 4.213541 13 H 2.842434 3.099939 3.809838 4.614751 3.206039 14 H 2.130140 4.646241 3.802741 5.135543 2.486134 15 H 2.135898 3.325466 2.181289 3.802738 3.099618 16 H 3.430356 1.806220 3.004905 2.895035 4.034202 11 12 13 14 15 11 H 0.000000 12 H 4.875417 0.000000 13 H 4.033920 1.806220 0.000000 14 H 4.292192 2.936949 2.895270 0.000000 15 H 3.848035 2.356533 3.004948 1.805193 0.000000 16 H 3.206044 3.099939 2.514880 4.615024 3.809943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675118 3.1302723 2.0989560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9390329928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000290 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802568522572E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375034 -0.000126208 0.000304399 2 6 -0.006376994 -0.001704369 0.002469303 3 6 0.007982527 0.000050729 -0.002811114 4 6 0.007981981 -0.000038132 -0.002810808 5 6 -0.006377823 0.001694242 0.002468495 6 6 -0.001374868 0.000124095 0.000304243 7 1 0.000632061 -0.000007158 -0.000226574 8 1 -0.000349984 -0.000238942 0.000122231 9 1 -0.000956204 -0.000136229 0.000354569 10 1 -0.000069173 -0.000061338 -0.000053051 11 1 -0.000069257 0.000061249 -0.000053070 12 1 0.000631960 0.000008149 -0.000226531 13 1 0.000513598 0.000005583 -0.000159362 14 1 -0.000956207 0.000134724 0.000354494 15 1 -0.000350221 0.000238364 0.000122157 16 1 0.000513637 -0.000004759 -0.000159381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007982527 RMS 0.002284708 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496506 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65760 # 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 -1.252882 -0.734211 -0.271262 2 6 0 -0.590150 -1.494915 0.606881 3 6 0 1.753372 -0.663293 -0.352246 4 6 0 1.752324 0.665834 -0.352337 5 6 0 -0.592457 1.494097 0.606845 6 6 0 -1.254027 0.732351 -0.271269 7 1 0 2.115895 -1.260492 0.472720 8 1 0 -0.050996 -1.096882 1.456375 9 1 0 -0.556620 -2.572513 0.548017 10 1 0 -1.816129 1.188914 -1.090517 11 1 0 -1.814245 -1.191659 -1.090522 12 1 0 2.113905 1.263718 0.472546 13 1 0 1.404084 1.258584 -1.187771 14 1 0 -0.560611 2.571746 0.547969 15 1 0 -0.052651 1.096917 1.456324 16 1 0 1.406076 -1.256706 -1.187601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337542 0.000000 3 C 3.008182 2.665261 0.000000 4 C 3.316319 3.328081 1.329128 0.000000 5 C 2.484471 2.989013 3.328228 2.665342 0.000000 6 C 1.466563 2.484470 3.316448 3.008179 1.337541 7 H 3.489862 2.719491 1.081035 2.126884 3.865348 8 H 2.135600 1.082015 2.591303 3.103316 2.779938 9 H 2.129637 1.079726 3.129162 4.077837 4.067194 10 H 2.164910 3.403985 4.088649 3.681356 2.114603 11 H 1.093423 2.114604 3.681320 4.088474 3.403985 12 H 3.985000 3.865231 2.126884 1.081035 2.719468 13 H 3.445387 3.844412 2.124551 1.081930 2.694863 14 H 3.475591 4.067195 4.078037 3.129333 1.079726 15 H 2.788932 2.779938 3.103383 2.591336 1.082015 16 H 2.860548 2.694778 1.081930 2.124551 3.844618 6 7 8 9 10 6 C 0.000000 7 H 3.985136 0.000000 8 H 2.788930 2.385322 0.000000 9 H 3.475591 2.978154 1.805064 0.000000 10 H 1.093423 4.889182 3.850612 4.291793 0.000000 11 H 2.164910 4.230185 3.099148 2.484591 2.380574 12 H 3.489782 2.524210 3.350693 4.674833 4.230121 13 H 2.860498 3.099943 3.828444 4.640541 3.222434 14 H 2.129636 4.674975 3.813626 5.144261 2.484589 15 H 2.135601 3.350737 2.193800 3.813624 3.099148 16 H 3.445599 1.805692 3.023113 2.931875 4.046366 11 12 13 14 15 11 H 0.000000 12 H 4.889011 0.000000 13 H 4.046084 1.805692 0.000000 14 H 4.291791 2.978199 2.932101 0.000000 15 H 3.850614 2.385289 3.023152 1.805063 0.000000 16 H 3.222440 3.099943 2.515291 4.640809 3.828546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511154 3.0766328 2.0732460 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6084256071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790465853689E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370545 -0.000092533 0.000300456 2 6 -0.005512170 -0.001318345 0.002099616 3 6 0.007038882 0.000033863 -0.002426271 4 6 0.007038538 -0.000022786 -0.002426076 5 6 -0.005512751 0.001309621 0.002098993 6 6 -0.001370367 0.000090424 0.000300307 7 1 0.000581019 -0.000004521 -0.000202630 8 1 -0.000334555 -0.000192554 0.000124570 9 1 -0.000800584 -0.000098696 0.000290845 10 1 -0.000064361 -0.000049010 -0.000045171 11 1 -0.000064435 0.000048924 -0.000045180 12 1 0.000580951 0.000005430 -0.000202602 13 1 0.000462831 0.000003703 -0.000141070 14 1 -0.000800562 0.000097440 0.000290784 15 1 -0.000334744 0.000192006 0.000124511 16 1 0.000462852 -0.000002964 -0.000141082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038882 RMS 0.001994254 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91891 # 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 -1.256822 -0.734401 -0.270472 2 6 0 -0.604756 -1.498185 0.612482 3 6 0 1.772289 -0.663147 -0.358676 4 6 0 1.771241 0.665718 -0.358767 5 6 0 -0.607064 1.497344 0.612445 6 6 0 -1.257966 0.732535 -0.270480 7 1 0 2.134488 -1.260599 0.466182 8 1 0 -0.061821 -1.102581 1.460459 9 1 0 -0.581282 -2.576259 0.556931 10 1 0 -1.818315 1.187462 -1.092114 11 1 0 -1.816434 -1.190211 -1.092120 12 1 0 2.132497 1.263854 0.466008 13 1 0 1.418754 1.258770 -1.192151 14 1 0 -0.585274 2.575453 0.556881 15 1 0 -0.063481 1.102599 1.460407 16 1 0 1.420745 -1.256869 -1.191982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 C 3.031233 2.700145 0.000000 4 C 3.337259 3.357255 1.328865 0.000000 5 C 2.486447 2.995530 3.357398 2.700220 0.000000 6 C 1.466937 2.486446 3.337387 3.031229 1.337222 7 H 3.510061 2.753418 1.080985 2.126778 3.891497 8 H 2.135347 1.081826 2.620366 3.129949 2.788553 9 H 2.129176 1.079760 3.168223 4.108927 4.074063 10 H 2.164239 3.404567 4.105499 3.700666 2.113925 11 H 1.093633 2.113925 3.700631 4.105324 3.404566 12 H 4.002863 3.891384 2.126778 1.080985 2.753390 13 H 3.461348 3.866794 2.124484 1.081890 2.723494 14 H 3.477158 4.074064 4.109122 3.168385 1.079759 15 H 2.791876 2.788553 3.130011 2.620393 1.081825 16 H 2.879500 2.723413 1.081890 2.124484 3.866996 6 7 8 9 10 6 C 0.000000 7 H 4.002998 0.000000 8 H 2.791874 2.416057 0.000000 9 H 3.477158 3.019040 1.804974 0.000000 10 H 1.093633 4.903666 3.852947 4.291294 0.000000 11 H 2.164239 4.247711 3.098711 2.483163 2.377674 12 H 3.509979 2.524453 3.376977 4.703119 4.247646 13 H 2.879449 3.099929 3.847651 4.665499 3.239399 14 H 2.129175 4.703257 3.823401 5.151714 2.483162 15 H 2.135348 3.377018 2.205180 3.823399 3.098711 16 H 3.461558 1.805256 3.042573 2.967760 4.059094 11 12 13 14 15 11 H 0.000000 12 H 4.903494 0.000000 13 H 4.058812 1.805255 0.000000 14 H 4.291292 3.019078 2.967978 0.000000 15 H 3.852949 2.416019 3.042609 1.804973 0.000000 16 H 3.239405 3.099929 2.515640 4.665761 3.847750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364212 3.0232917 2.0477607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2809638653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779932041328E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356013 -0.000067867 0.000288717 2 6 -0.004730484 -0.000985540 0.001772667 3 6 0.006179614 0.000022057 -0.002079277 4 6 0.006179417 -0.000012354 -0.002079164 5 6 -0.004730829 0.000978071 0.001772189 6 6 -0.001355836 0.000065778 0.000288578 7 1 0.000528816 -0.000002612 -0.000179592 8 1 -0.000314760 -0.000148868 0.000122472 9 1 -0.000659455 -0.000069080 0.000236062 10 1 -0.000060296 -0.000037834 -0.000038092 11 1 -0.000060361 0.000037751 -0.000038093 12 1 0.000528773 0.000003438 -0.000179575 13 1 0.000412861 0.000002304 -0.000122663 14 1 -0.000659414 0.000068050 0.000236013 15 1 -0.000314901 0.000148354 0.000122426 16 1 0.000412869 -0.000001649 -0.000122668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179614 RMS 0.001732726 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18021 # 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 -1.261299 -0.734552 -0.269606 2 6 0 -0.619172 -1.500957 0.617936 3 6 0 1.791426 -0.663022 -0.365016 4 6 0 1.790377 0.665623 -0.365107 5 6 0 -0.621481 1.500093 0.617897 6 6 0 -1.262442 0.732679 -0.269614 7 1 0 2.153934 -1.260658 0.459522 8 1 0 -0.073503 -1.107565 1.464976 9 1 0 -0.604567 -2.579365 0.565267 10 1 0 -1.820704 1.186198 -1.093690 11 1 0 -1.818826 -1.188950 -1.093696 12 1 0 2.151942 1.263943 0.459349 13 1 0 1.433777 1.258932 -1.196512 14 1 0 -0.608559 2.578523 0.565215 15 1 0 -0.075167 1.107564 1.464922 16 1 0 1.435768 -1.257007 -1.196342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 C 3.055053 2.734833 0.000000 4 C 3.358920 3.386203 1.328646 0.000000 5 C 2.488106 3.001051 3.386341 2.734903 0.000000 6 C 1.467232 2.488105 3.359047 3.055048 1.336949 7 H 3.531605 2.788002 1.080946 2.126675 3.917876 8 H 2.135129 1.081661 2.650368 3.157126 2.796016 9 H 2.128766 1.079793 3.206022 4.138998 4.079833 10 H 2.163638 3.405017 4.122871 3.720449 2.113338 11 H 1.093817 2.113338 3.720416 4.122697 3.405017 12 H 4.021887 3.917766 2.126675 1.080946 2.787970 13 H 3.478012 3.888933 2.124431 1.081856 2.752148 14 H 3.478429 4.079834 4.139188 3.206178 1.079793 15 H 2.794439 2.796016 3.157185 2.650391 1.081660 16 H 2.899306 2.752072 1.081856 2.124431 3.889131 6 7 8 9 10 6 C 0.000000 7 H 4.022022 0.000000 8 H 2.794437 2.448642 0.000000 9 H 3.478428 3.059330 1.804911 0.000000 10 H 1.093817 4.919077 3.854975 4.290757 0.000000 11 H 2.163638 4.266198 3.098319 2.481902 2.375149 12 H 3.531522 2.524602 3.404106 4.730812 4.266133 13 H 2.899255 3.099904 3.867262 4.689481 3.256917 14 H 2.128766 4.730946 3.831854 5.157890 2.481901 15 H 2.135129 3.404144 2.215129 3.831852 3.098318 16 H 3.478220 1.804899 3.063143 3.002477 4.072395 11 12 13 14 15 11 H 0.000000 12 H 4.918905 0.000000 13 H 4.072115 1.804899 0.000000 14 H 4.290755 3.059361 3.002688 0.000000 15 H 3.854977 2.448601 3.063177 1.804910 0.000000 16 H 3.256924 3.099905 2.515940 4.689739 3.867357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234946 2.9702845 2.0225180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9572163303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770807836031E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328958 -0.000049627 0.000270544 2 6 -0.004030987 -0.000705589 0.001486016 3 6 0.005402019 0.000013836 -0.001768949 4 6 0.005401924 -0.000005370 -0.001768893 5 6 -0.004031124 0.000699236 0.001485651 6 6 -0.001328782 0.000047578 0.000270418 7 1 0.000477125 -0.000001263 -0.000157958 8 1 -0.000291183 -0.000109547 0.000116430 9 1 -0.000535429 -0.000046361 0.000190301 10 1 -0.000057439 -0.000028007 -0.000031330 11 1 -0.000057494 0.000027927 -0.000031326 12 1 0.000477101 0.000002008 -0.000157949 13 1 0.000364942 0.000001254 -0.000104806 14 1 -0.000535376 0.000045526 0.000190260 15 1 -0.000291280 0.000109075 0.000116396 16 1 0.000364941 -0.000000677 -0.000104806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402019 RMS 0.001499160 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44150 # 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 -1.266355 -0.734672 -0.268674 2 6 0 -0.633364 -1.503206 0.623228 3 6 0 1.810784 -0.662916 -0.371246 4 6 0 1.809734 0.665547 -0.371337 5 6 0 -0.635672 1.502320 0.623188 6 6 0 -1.267497 0.732791 -0.268683 7 1 0 2.174192 -1.260678 0.452766 8 1 0 -0.085935 -1.111714 1.469834 9 1 0 -0.626354 -2.581841 0.573055 10 1 0 -1.823376 1.185145 -1.095212 11 1 0 -1.821500 -1.187901 -1.095218 12 1 0 2.172199 1.263995 0.452593 13 1 0 1.449086 1.259074 -1.200800 14 1 0 -0.630345 2.580965 0.573002 15 1 0 -0.087603 1.111692 1.469778 16 1 0 1.451078 -1.257125 -1.200631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 3.079683 2.769282 0.000000 4 C 3.381342 3.414875 1.328463 0.000000 5 C 2.489440 3.005527 3.415010 2.769347 0.000000 6 C 1.467463 2.489439 3.381468 3.079677 1.336716 7 H 3.554507 2.823163 1.080917 2.126574 3.944431 8 H 2.134938 1.081520 2.681144 3.184670 2.802177 9 H 2.128413 1.079825 3.242472 4.167965 4.084480 10 H 2.163131 3.405348 4.140842 3.740785 2.112851 11 H 1.093973 2.112851 3.740752 4.140668 3.405347 12 H 4.042097 3.944325 2.126574 1.080917 2.823127 13 H 3.495354 3.910737 2.124389 1.081828 2.780705 14 H 3.479421 4.084480 4.168150 3.242621 1.079824 15 H 2.796557 2.802177 3.184725 2.681164 1.081520 16 H 2.919921 2.780632 1.081828 2.124389 3.910930 6 7 8 9 10 6 C 0.000000 7 H 4.042231 0.000000 8 H 2.796556 2.482900 0.000000 9 H 3.479421 3.098871 1.804866 0.000000 10 H 1.093973 4.935467 3.856647 4.290240 0.000000 11 H 2.163131 4.285686 3.097980 2.480842 2.373046 12 H 3.554423 2.524674 3.431900 4.757822 4.285620 13 H 2.919870 3.099873 3.887057 4.712393 3.275000 14 H 2.128413 4.757952 3.838823 5.162807 2.480842 15 H 2.134938 3.431934 2.223407 3.838822 3.097980 16 H 3.495560 1.804613 3.084629 3.035879 4.086300 11 12 13 14 15 11 H 0.000000 12 H 4.935296 0.000000 13 H 4.086021 1.804613 0.000000 14 H 4.290239 3.098897 3.036083 0.000000 15 H 3.856648 2.482855 3.084660 1.804865 0.000000 16 H 3.275007 3.099873 2.516200 4.712645 3.887148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123801 2.9176730 1.9975377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6377629007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762937474822E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001288025 -0.000036022 0.000248015 2 6 -0.003411825 -0.000477661 0.001236616 3 6 0.004702822 0.000008131 -0.001493802 4 6 0.004702789 -0.000000772 -0.001493784 5 6 -0.003411787 0.000472291 0.001236338 6 6 -0.001287857 0.000034036 0.000247905 7 1 0.000427270 -0.000000325 -0.000138079 8 1 -0.000264605 -0.000075855 0.000107091 9 1 -0.000429642 -0.000029387 0.000152981 10 1 -0.000055922 -0.000019693 -0.000024685 11 1 -0.000055966 0.000019614 -0.000024679 12 1 0.000427260 0.000000991 -0.000138076 13 1 0.000319872 0.000000446 -0.000087929 14 1 -0.000429585 0.000028719 0.000152949 15 1 -0.000264663 0.000075428 0.000107064 16 1 0.000319864 0.000000058 -0.000087925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702822 RMS 0.001292221 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70280 # 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 -1.272014 -0.734766 -0.267684 2 6 0 -0.647295 -1.504926 0.628340 3 6 0 1.830355 -0.662823 -0.377344 4 6 0 1.829306 0.665485 -0.377435 5 6 0 -0.649603 1.504018 0.628299 6 6 0 -1.273156 0.732876 -0.267693 7 1 0 2.195230 -1.260667 0.445935 8 1 0 -0.098960 -1.114953 1.474913 9 1 0 -0.646605 -2.583711 0.580350 10 1 0 -1.826435 1.184317 -1.096629 11 1 0 -1.824561 -1.187078 -1.096634 12 1 0 2.193237 1.264017 0.445763 13 1 0 1.464608 1.259200 -1.204961 14 1 0 -0.650594 2.582803 0.580295 15 1 0 -0.100630 1.114910 1.474856 16 1 0 1.466599 -1.257226 -1.204792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336518 0.000000 3 C 3.105140 2.803442 0.000000 4 C 3.404546 3.443228 1.328309 0.000000 5 C 2.490449 3.008945 3.443358 2.803503 0.000000 6 C 1.467643 2.490449 3.404670 3.105133 1.336518 7 H 3.578772 2.858825 1.080898 2.126476 3.971123 8 H 2.134770 1.081405 2.712477 3.212376 2.806951 9 H 2.128120 1.079852 3.277547 4.195803 4.088012 10 H 2.162733 3.405572 4.159497 3.761764 2.112467 11 H 1.094098 2.112467 3.761732 4.159324 3.405572 12 H 4.063509 3.971020 2.126476 1.080898 2.858786 13 H 3.513330 3.932114 2.124357 1.081805 2.809033 14 H 3.480157 4.088012 4.195982 3.277690 1.079852 15 H 2.798194 2.806951 3.212427 2.712493 1.081405 16 H 2.941282 2.808963 1.081805 2.124357 3.932303 6 7 8 9 10 6 C 0.000000 7 H 4.063641 0.000000 8 H 2.798193 2.518597 0.000000 9 H 3.480157 3.137601 1.804829 0.000000 10 H 1.094099 4.952902 3.857932 4.289790 0.000000 11 H 2.162733 4.306235 3.097702 2.480008 2.371396 12 H 3.578688 2.524684 3.460175 4.784122 4.306168 13 H 2.941231 3.099838 3.906798 4.734186 3.293677 14 H 2.128120 4.784247 3.844221 5.166515 2.480007 15 H 2.134770 3.460205 2.229863 3.844220 3.097702 16 H 3.513534 1.804387 3.106772 3.067886 4.100842 11 12 13 14 15 11 H 0.000000 12 H 4.952732 0.000000 13 H 4.100566 1.804387 0.000000 14 H 4.289789 3.137621 3.068084 0.000000 15 H 3.857933 2.518550 3.106801 1.804829 0.000000 16 H 3.293684 3.099838 2.516427 4.734433 3.906885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030846 2.8655423 1.9728366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3231278692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756172424858E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233315 -0.000025806 0.000223621 2 6 -0.002869944 -0.000299872 0.001020939 3 6 0.004078233 0.000004151 -0.001252030 4 6 0.004078247 0.000002224 -0.001252039 5 6 -0.002869773 0.000295359 0.001020724 6 6 -0.001233159 0.000023904 0.000223528 7 1 0.000380263 0.000000334 -0.000120196 8 1 -0.000236030 -0.000048556 0.000095309 9 1 -0.000341870 -0.000017068 0.000122993 10 1 -0.000055588 -0.000012984 -0.000018195 11 1 -0.000055624 0.000012904 -0.000018188 12 1 0.000380262 0.000000259 -0.000120197 13 1 0.000278088 -0.000000204 -0.000072265 14 1 -0.000341810 0.000016537 0.000122968 15 1 -0.000236056 0.000048176 0.000095288 16 1 0.000278076 0.000000642 -0.000072260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078247 RMS 0.001110227 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334869 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96409 # 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 -1.278290 -0.734841 -0.266642 2 6 0 -0.660933 -1.506136 0.633248 3 6 0 1.850126 -0.662743 -0.383286 4 6 0 1.849077 0.665436 -0.383377 5 6 0 -0.663240 1.505207 0.633206 6 6 0 -1.279431 0.732941 -0.266651 7 1 0 2.217028 -1.260631 0.439045 8 1 0 -0.112380 -1.117270 1.480070 9 1 0 -0.665359 -2.585020 0.587202 10 1 0 -1.830003 1.183717 -1.097874 11 1 0 -1.828131 -1.186482 -1.097878 12 1 0 2.215034 1.264015 0.438872 13 1 0 1.480255 1.259311 -1.208933 14 1 0 -0.669345 2.584082 0.587146 15 1 0 -0.114052 1.117206 1.480013 16 1 0 1.482245 -1.257313 -1.208763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131420 2.837265 0.000000 4 C 3.428531 3.471225 1.328179 0.000000 5 C 2.491150 3.011344 3.471350 2.837322 0.000000 6 C 1.467782 2.491150 3.428653 3.131412 1.336349 7 H 3.604400 2.894935 1.080887 2.126382 3.997938 8 H 2.134620 1.081312 2.744106 3.240029 2.810340 9 H 2.127886 1.079875 3.311293 4.222544 4.090487 10 H 2.162451 3.405703 4.178923 3.783484 2.112186 11 H 1.094193 2.112186 3.783453 4.178752 3.405703 12 H 4.086134 3.997838 2.126382 1.080887 2.894893 13 H 3.531873 3.952976 2.124333 1.081786 2.836990 14 H 3.480664 4.090487 4.222718 3.311430 1.079875 15 H 2.799345 2.810340 3.240076 2.744119 1.081312 16 H 2.963296 2.836923 1.081786 2.124333 3.953160 6 7 8 9 10 6 C 0.000000 7 H 4.086265 0.000000 8 H 2.799344 2.555470 0.000000 9 H 3.480663 3.175548 1.804796 0.000000 10 H 1.094193 4.971460 3.858829 4.289435 0.000000 11 H 2.162451 4.327926 3.097485 2.479404 2.370200 12 H 3.604316 2.524648 3.488763 4.809755 4.327859 13 H 2.963246 3.099803 3.926240 4.754855 3.312983 14 H 2.127886 4.809876 3.848056 5.169104 2.479404 15 H 2.134620 3.488790 2.234476 3.848055 3.097485 16 H 3.532073 1.804213 3.129259 3.098467 4.116056 11 12 13 14 15 11 H 0.000000 12 H 4.971290 0.000000 13 H 4.115781 1.804213 0.000000 14 H 4.289435 3.175564 3.098660 0.000000 15 H 3.858830 2.555419 3.129287 1.804796 0.000000 16 H 3.312990 3.099803 2.516625 4.755097 3.926323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955626 2.8139938 1.9484215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0136956904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750374371721E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166396 -0.000018108 0.000199803 2 6 -0.002400917 -0.000168770 0.000835198 3 6 0.003523957 0.000001307 -0.001041495 4 6 0.003523991 0.000004197 -0.001041518 5 6 -0.002400658 0.000164996 0.000835035 6 6 -0.001166252 0.000016310 0.000199725 7 1 0.000336820 0.000000828 -0.000104457 8 1 -0.000206613 -0.000027854 0.000082095 9 1 -0.000270768 -0.000008473 0.000098932 10 1 -0.000056074 -0.000007869 -0.000012046 11 1 -0.000056100 0.000007788 -0.000012040 12 1 0.000336824 -0.000000303 -0.000104461 13 1 0.000239761 -0.000000770 -0.000057884 14 1 -0.000270709 0.000008053 0.000098911 15 1 -0.000206615 0.000027522 0.000082079 16 1 0.000239748 0.000001147 -0.000057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523991 RMS 0.000951197 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22538 # 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 -1.285182 -0.734900 -0.265545 2 6 0 -0.674253 -1.506884 0.637923 3 6 0 1.870078 -0.662672 -0.389046 4 6 0 1.869030 0.665396 -0.389137 5 6 0 -0.676558 1.505934 0.637879 6 6 0 -1.286322 0.732990 -0.265555 7 1 0 2.239587 -1.260579 0.432098 8 1 0 -0.125973 -1.118725 1.485153 9 1 0 -0.682721 -2.585836 0.593648 10 1 0 -1.834212 1.183327 -1.098870 11 1 0 -1.832342 -1.186099 -1.098875 12 1 0 2.237594 1.263998 0.431925 13 1 0 1.495919 1.259410 -1.212645 14 1 0 -0.686704 2.584871 0.593590 15 1 0 -0.127644 1.118638 1.485094 16 1 0 1.497909 -1.257387 -1.212475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158502 2.870710 0.000000 4 C 3.453282 3.498848 1.328069 0.000000 5 C 2.491573 3.012819 3.498969 2.870764 0.000000 6 C 1.467890 2.491572 3.453402 3.158494 1.336206 7 H 3.631397 2.931466 1.080882 2.126292 4.024903 8 H 2.134486 1.081239 2.775756 3.267427 2.812445 9 H 2.127707 1.079894 3.343805 4.248272 4.092014 10 H 2.162281 3.405758 4.199206 3.806045 2.111999 11 H 1.094259 2.111999 3.806015 4.199037 3.405758 12 H 4.109989 4.024808 2.126293 1.080882 2.931422 13 H 3.550887 3.973240 2.124315 1.081772 2.864415 14 H 3.480972 4.092014 4.248441 3.343937 1.079894 15 H 2.800042 2.812445 3.267470 2.775766 1.081239 16 H 2.985844 2.864351 1.081772 2.124315 3.973419 6 7 8 9 10 6 C 0.000000 7 H 4.110118 0.000000 8 H 2.800041 2.593245 0.000000 9 H 3.480972 3.212832 1.804762 0.000000 10 H 1.094259 4.991231 3.859365 4.289189 0.000000 11 H 2.162281 4.350865 3.097327 2.479017 2.369427 12 H 3.631313 2.524578 3.517542 4.834834 4.350799 13 H 2.985794 3.099769 3.945146 4.774421 3.332943 14 H 2.127707 4.834951 3.850445 5.170709 2.479017 15 H 2.134486 3.517564 2.237364 3.850444 3.097327 16 H 3.551084 1.804083 3.151732 3.127620 4.131952 11 12 13 14 15 11 H 0.000000 12 H 4.991062 0.000000 13 H 4.131680 1.804083 0.000000 14 H 4.289188 3.212843 3.127807 0.000000 15 H 3.859366 2.593192 3.151757 1.804762 0.000000 16 H 3.332950 3.099769 2.516798 4.774658 3.945225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897085 2.7631355 1.9242847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7096418854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745417199262E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090009 -0.000012308 0.000178441 2 6 -0.001998983 -0.000079082 0.000675688 3 6 0.003035147 -0.000000834 -0.000859725 4 6 0.003035190 0.000005570 -0.000859756 5 6 -0.001998674 0.000075940 0.000675560 6 6 -0.001089884 0.000010628 0.000178381 7 1 0.000297375 0.000001259 -0.000090943 8 1 -0.000177513 -0.000013386 0.000068466 9 1 -0.000214238 -0.000002841 0.000079381 10 1 -0.000056928 -0.000004232 -0.000006468 11 1 -0.000056949 0.000004149 -0.000006463 12 1 0.000297382 -0.000000797 -0.000090947 13 1 0.000204890 -0.000001316 -0.000044720 14 1 -0.000214184 0.000002509 0.000079365 15 1 -0.000177499 0.000013101 0.000068453 16 1 0.000204877 0.000001638 -0.000044714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035190 RMS 0.000812960 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48668 # 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 -1.292679 -0.734947 -0.264382 2 6 0 -0.687233 -1.507245 0.642324 3 6 0 1.890194 -0.662609 -0.394597 4 6 0 1.889146 0.665365 -0.394688 5 6 0 -0.689536 1.506274 0.642280 6 6 0 -1.293817 0.733025 -0.264392 7 1 0 2.262943 -1.260515 0.425084 8 1 0 -0.139508 -1.119444 1.490007 9 1 0 -0.698841 -2.586248 0.599690 10 1 0 -1.839193 1.183118 -1.099542 11 1 0 -1.837323 -1.185896 -1.099546 12 1 0 2.260951 1.263970 0.424911 13 1 0 1.511471 1.259498 -1.216015 14 1 0 -0.702820 2.585257 0.599631 15 1 0 -0.141177 1.119336 1.489947 16 1 0 1.513460 -1.257450 -1.215843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336086 0.000000 3 C 3.186357 2.903747 0.000000 4 C 3.478773 3.526097 1.327975 0.000000 5 C 2.491764 3.013520 3.526213 2.903797 0.000000 6 C 1.467972 2.491764 3.478891 3.186348 1.336086 7 H 3.659786 2.968435 1.080884 2.126209 4.052090 8 H 2.134367 1.081184 2.807155 3.294397 2.813462 9 H 2.127576 1.079907 3.375218 4.273108 4.092754 10 H 2.162207 3.405754 4.220424 3.829543 2.111891 11 H 1.094300 2.111892 3.829513 4.220257 3.405754 12 H 4.135103 4.051998 2.126209 1.080884 2.968389 13 H 3.570248 3.992817 2.124301 1.081763 2.891123 14 H 3.481122 4.092755 4.273272 3.375344 1.079907 15 H 2.800355 2.813462 3.294436 2.807161 1.081184 16 H 3.008771 2.891061 1.081763 2.124301 3.992992 6 7 8 9 10 6 C 0.000000 7 H 4.135230 0.000000 8 H 2.800355 2.631679 0.000000 9 H 3.481121 3.249649 1.804725 0.000000 10 H 1.094300 5.012319 3.859596 4.289045 0.000000 11 H 2.162207 4.375186 3.097221 2.478816 2.369015 12 H 3.659702 2.524486 3.546448 4.859537 4.375120 13 H 3.008721 3.099739 3.963287 4.792914 3.353557 14 H 2.127576 4.859648 3.851610 5.171507 2.478816 15 H 2.134367 3.546466 2.238780 3.851610 3.097221 16 H 3.570442 1.803990 3.173795 3.155335 4.148515 11 12 13 14 15 11 H 0.000000 12 H 5.012152 0.000000 13 H 4.148245 1.803989 0.000000 14 H 4.289044 3.249656 3.155518 0.000000 15 H 3.859596 2.631624 3.173818 1.804725 0.000000 16 H 3.353564 3.099739 2.516949 4.793146 3.963362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853611 2.7130732 1.9004029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4109142973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741187827853E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007589 -0.000007910 0.000160487 2 6 -0.001657364 -0.000023827 0.000539096 3 6 0.002606559 -0.000002610 -0.000704003 4 6 0.002606604 0.000006675 -0.000704037 5 6 -0.001657044 0.000021221 0.000538997 6 6 -0.001007477 0.000006359 0.000160439 7 1 0.000262076 0.000001724 -0.000079689 8 1 -0.000149728 -0.000004305 0.000055282 9 1 -0.000169841 0.000000465 0.000063165 10 1 -0.000057738 -0.000001863 -0.000001638 11 1 -0.000057751 0.000001779 -0.000001635 12 1 0.000262085 -0.000001317 -0.000079694 13 1 0.000173358 -0.000001918 -0.000032600 14 1 -0.000169792 -0.000000729 0.000063153 15 1 -0.000149704 0.000004065 0.000055270 16 1 0.000173345 0.000002191 -0.000032593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606604 RMS 0.000693304 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74797 # 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 -1.300765 -0.734984 -0.263132 2 6 0 -0.699858 -1.507315 0.646410 3 6 0 1.910456 -0.662553 -0.399912 4 6 0 1.909408 0.665340 -0.400003 5 6 0 -0.702158 1.506325 0.646365 6 6 0 -1.301903 0.733050 -0.263143 7 1 0 2.287172 -1.260443 0.417973 8 1 0 -0.152761 -1.119604 1.494487 9 1 0 -0.713881 -2.586358 0.605295 10 1 0 -1.845069 1.183045 -1.099813 11 1 0 -1.843201 -1.185833 -1.099817 12 1 0 2.285180 1.263937 0.417799 13 1 0 1.526744 1.259574 -1.218939 14 1 0 -0.717856 2.585344 0.605235 15 1 0 -0.154428 1.119475 1.494427 16 1 0 1.528732 -1.257503 -1.218767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.214949 2.936349 0.000000 4 C 3.504976 3.552982 1.327894 0.000000 5 C 2.491783 3.013641 3.553094 2.936396 0.000000 6 C 1.468035 2.491783 3.505091 3.214939 1.335983 7 H 3.689621 3.005906 1.080890 2.126131 4.079615 8 H 2.134262 1.081143 2.838046 3.320792 2.813655 9 H 2.127483 1.079917 3.405674 4.297187 4.092906 10 H 2.162207 3.405707 4.242648 3.854069 2.111846 11 H 1.094322 2.111846 3.854040 4.242482 3.405707 12 H 4.161533 4.079528 2.126131 1.080890 3.005858 13 H 3.589797 4.011603 2.124291 1.081758 2.916890 14 H 3.481153 4.092906 4.297346 3.405795 1.079917 15 H 2.800379 2.813655 3.320826 2.838049 1.081143 16 H 3.031883 2.916830 1.081758 2.124291 4.011774 6 7 8 9 10 6 C 0.000000 7 H 4.161658 0.000000 8 H 2.800379 2.670578 0.000000 9 H 3.481153 3.286253 1.804684 0.000000 10 H 1.094322 5.034851 3.859598 4.288984 0.000000 11 H 2.162207 4.401049 3.097158 2.478758 2.368879 12 H 3.689538 2.524381 3.575483 4.884086 4.400983 13 H 3.031834 3.099713 3.980441 4.810346 3.374784 14 H 2.127483 4.884193 3.851850 5.171704 2.478758 15 H 2.134262 3.575496 2.239080 3.851849 3.097158 16 H 3.589988 1.803928 3.195024 3.181568 4.165688 11 12 13 14 15 11 H 0.000000 12 H 5.034685 0.000000 13 H 4.165421 1.803928 0.000000 14 H 4.288983 3.286256 3.181746 0.000000 15 H 3.859598 2.670521 3.195046 1.804684 0.000000 16 H 3.374791 3.099713 2.517078 4.810573 3.980511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823238 2.6639044 1.8767422 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1172929504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737585997045E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922696 -0.000004563 0.000145917 2 6 -0.001368766 0.000005122 0.000422650 3 6 0.002232673 -0.000004303 -0.000571474 4 6 0.002232718 0.000007784 -0.000571509 5 6 -0.001368456 -0.000007275 0.000422569 6 6 -0.000922606 0.000003144 0.000145887 7 1 0.000230860 0.000002335 -0.000070736 8 1 -0.000124005 0.000000562 0.000043139 9 1 -0.000135147 0.000002034 0.000049481 10 1 -0.000058199 -0.000000490 0.000002357 11 1 -0.000058208 0.000000405 0.000002359 12 1 0.000230871 -0.000001978 -0.000070741 13 1 0.000145029 -0.000002665 -0.000021255 14 1 -0.000135105 -0.000002244 0.000049472 15 1 -0.000123977 -0.000000761 0.000043130 16 1 0.000145015 0.000002894 -0.000021247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232718 RMS 0.000590093 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002392946 at pt 72 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00927 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309428 -0.735015 -0.261773 2 6 0 -0.712110 -1.507197 0.650129 3 6 0 1.930843 -0.662502 -0.404962 4 6 0 1.929796 0.665321 -0.405054 5 6 0 -0.714408 1.506188 0.650083 6 6 0 -1.310565 0.733068 -0.261784 7 1 0 2.312396 -1.260368 0.410711 8 1 0 -0.165519 -1.119404 1.498457 9 1 0 -0.727997 -2.586274 0.610402 10 1 0 -1.851958 1.183063 -1.099614 11 1 0 -1.850091 -1.185861 -1.099618 12 1 0 2.310405 1.263901 0.410537 13 1 0 1.541531 1.259640 -1.221288 14 1 0 -0.731968 2.585238 0.610341 15 1 0 -0.167183 1.119254 1.498395 16 1 0 1.543517 -1.257545 -1.221115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244244 2.968489 0.000000 4 C 3.531861 3.579513 1.327824 0.000000 5 C 2.491691 3.013386 3.579622 2.968533 0.000000 6 C 1.468084 2.491690 3.531975 3.244234 1.335896 7 H 3.720999 3.043991 1.080901 2.126060 4.107635 8 H 2.134173 1.081114 2.868187 3.346482 2.813316 9 H 2.127418 1.079925 3.435301 4.320635 4.092676 10 H 2.162254 3.405636 4.265940 3.879709 2.111841 11 H 1.094332 2.111841 3.879680 4.265776 3.405636 12 H 4.189374 4.107552 2.126061 1.080901 3.043941 13 H 3.609333 4.029452 2.124284 1.081759 2.941441 14 H 3.481110 4.092677 4.320789 3.435418 1.079925 15 H 2.800220 2.813316 3.346511 2.868186 1.081114 16 H 3.054942 2.941383 1.081759 2.124284 4.029619 6 7 8 9 10 6 C 0.000000 7 H 4.189496 0.000000 8 H 2.800220 2.709819 0.000000 9 H 3.481109 3.322934 1.804642 0.000000 10 H 1.094332 5.058980 3.859456 4.288979 0.000000 11 H 2.162254 4.428650 3.097127 2.478794 2.368925 12 H 3.720917 2.524269 3.604706 4.908735 4.428584 13 H 3.054894 3.099692 3.996358 4.826686 3.396533 14 H 2.127418 4.908837 3.851491 5.171513 2.478793 15 H 2.134173 3.604714 2.238658 3.851491 3.097127 16 H 3.609521 1.803895 3.214958 3.206205 4.183370 11 12 13 14 15 11 H 0.000000 12 H 5.058817 0.000000 13 H 4.183106 1.803895 0.000000 14 H 4.288979 3.322934 3.206379 0.000000 15 H 3.859457 2.709760 3.214978 1.804642 0.000000 16 H 3.396539 3.099692 2.517186 4.826908 3.996424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803967 2.6157181 1.8532686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8285254046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734523291410E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838583 -0.000002024 0.000134005 2 6 -0.001125932 0.000016136 0.000324082 3 6 0.001907985 -0.000006199 -0.000459294 4 6 0.001908022 0.000009172 -0.000459327 5 6 -0.001125654 -0.000017908 0.000324018 6 6 -0.000838508 0.000000736 0.000133985 7 1 0.000203464 0.000003237 -0.000064183 8 1 -0.000100803 0.000002512 0.000032342 9 1 -0.000107985 0.000002427 0.000037884 10 1 -0.000058151 0.000000178 0.000005540 11 1 -0.000058154 -0.000000264 0.000005540 12 1 0.000203476 -0.000002923 -0.000064188 13 1 0.000119780 -0.000003687 -0.000010310 14 1 -0.000107950 -0.000002595 0.000037878 15 1 -0.000100774 -0.000002674 0.000032332 16 1 0.000119766 0.000003878 -0.000010303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908022 RMS 0.000501375 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002826336 at pt 72 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27056 # 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 -1.318655 -0.735041 -0.260281 2 6 0 -0.723967 -1.506985 0.653430 3 6 0 1.951334 -0.662456 -0.409712 4 6 0 1.950288 0.665307 -0.409804 5 6 0 -0.726262 1.505957 0.653384 6 6 0 -1.319792 0.733080 -0.260292 7 1 0 2.338793 -1.260292 0.403215 8 1 0 -0.177578 -1.119025 1.501786 9 1 0 -0.741315 -2.586090 0.614937 10 1 0 -1.859974 1.183128 -1.098878 11 1 0 -1.858107 -1.185937 -1.098882 12 1 0 2.336803 1.263865 0.403040 13 1 0 1.555565 1.259694 -1.222895 14 1 0 -0.745281 2.585033 0.614876 15 1 0 -0.179238 1.118855 1.501723 16 1 0 1.557550 -1.257578 -1.222721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 3.274207 3.000123 0.000000 4 C 3.559399 3.605685 1.327764 0.000000 5 C 2.491543 3.012943 3.605789 3.000163 0.000000 6 C 1.468121 2.491543 3.559510 3.274197 1.335822 7 H 3.754070 3.082850 1.080917 2.125998 4.136336 8 H 2.134099 1.081093 2.897335 3.371325 2.812715 9 H 2.127372 1.079931 3.464193 4.343547 4.092255 10 H 2.162323 3.405554 4.290362 3.906541 2.111858 11 H 1.094334 2.111858 3.906512 4.290199 3.405554 12 H 4.218767 4.136257 2.125998 1.080917 3.082799 13 H 3.628600 4.046156 2.124279 1.081767 2.964423 14 H 3.481027 4.092255 4.343697 3.464305 1.079931 15 H 2.799975 2.812715 3.371349 2.897330 1.081093 16 H 3.077644 2.964367 1.081766 2.124279 4.046318 6 7 8 9 10 6 C 0.000000 7 H 4.218887 0.000000 8 H 2.799975 2.749352 0.000000 9 H 3.481027 3.360004 1.804600 0.000000 10 H 1.094334 5.084902 3.859250 4.289005 0.000000 11 H 2.162323 4.458227 3.097116 2.478877 2.369065 12 H 3.753988 2.524158 3.634215 4.933748 4.458163 13 H 3.077597 3.099679 4.010732 4.841832 3.418648 14 H 2.127372 4.933846 3.850836 5.171125 2.478877 15 H 2.134099 3.634218 2.237880 3.850836 3.097116 16 H 3.628785 1.803888 3.233080 3.229042 4.201411 11 12 13 14 15 11 H 0.000000 12 H 5.084739 0.000000 13 H 4.201148 1.803888 0.000000 14 H 4.289005 3.360000 3.229213 0.000000 15 H 3.859251 2.749290 3.233097 1.804600 0.000000 16 H 3.418653 3.099679 2.517273 4.842050 4.010793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794149 2.5685990 1.8299607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5445103366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731921809332E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757861 -0.000000156 0.000123756 2 6 -0.000922121 0.000016783 0.000241421 3 6 0.001627209 -0.000008649 -0.000364744 4 6 0.001627238 0.000011184 -0.000364775 5 6 -0.000921879 -0.000018237 0.000241366 6 6 -0.000757803 -0.000001007 0.000123749 7 1 0.000179458 0.000004639 -0.000060264 8 1 -0.000080336 0.000002741 0.000022940 9 1 -0.000086562 0.000002152 0.000028161 10 1 -0.000057540 0.000000406 0.000008023 11 1 -0.000057540 -0.000000491 0.000008020 12 1 0.000179471 -0.000004363 -0.000060269 13 1 0.000097560 -0.000005183 0.000000761 14 1 -0.000086532 -0.000002288 0.000028156 15 1 -0.000080308 -0.000002871 0.000022930 16 1 0.000097545 0.000005339 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627238 RMS 0.000425409 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003972230 at pt 13 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53185 # 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 -1.328442 -0.735063 -0.258640 2 6 0 -0.735394 -1.506750 0.656259 3 6 0 1.971896 -0.662415 -0.414122 4 6 0 1.970850 0.665297 -0.414214 5 6 0 -0.737685 1.505704 0.656212 6 6 0 -1.329578 0.733087 -0.258651 7 1 0 2.366599 -1.260217 0.395363 8 1 0 -0.188739 -1.118608 1.504343 9 1 0 -0.753916 -2.585879 0.618835 10 1 0 -1.869226 1.183204 -1.097543 11 1 0 -1.867359 -1.186027 -1.097549 12 1 0 2.364611 1.263834 0.395187 13 1 0 1.568507 1.259737 -1.223544 14 1 0 -0.757878 2.584803 0.618773 15 1 0 -0.190395 1.118420 1.504279 16 1 0 1.570491 -1.257600 -1.223369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335758 0.000000 3 C 3.304797 3.031177 0.000000 4 C 3.587554 3.631454 1.327712 0.000000 5 C 2.491382 3.012455 3.631553 3.031214 0.000000 6 C 1.468150 2.491382 3.587663 3.304787 1.335758 7 H 3.789042 3.122692 1.080937 2.125944 4.165926 8 H 2.134043 1.081079 2.925229 3.395144 2.812060 9 H 2.127338 1.079937 3.492387 4.365969 4.091786 10 H 2.162396 3.405474 4.315969 3.934635 2.111883 11 H 1.094334 2.111883 3.934605 4.315807 3.405474 12 H 4.249909 4.165852 2.125944 1.080937 3.122639 13 H 3.647270 4.061412 2.124277 1.081782 2.985382 14 H 3.480935 4.091786 4.366114 3.492495 1.079937 15 H 2.799720 2.812060 3.395163 2.925220 1.081079 16 H 3.099607 2.985328 1.081782 2.124277 4.061570 6 7 8 9 10 6 C 0.000000 7 H 4.250026 0.000000 8 H 2.799720 2.789201 0.000000 9 H 3.480934 3.397784 1.804559 0.000000 10 H 1.094334 5.112856 3.859040 4.289040 0.000000 11 H 2.162396 4.490066 3.097120 2.478975 2.369232 12 H 3.788962 2.524052 3.664131 4.959387 4.490003 13 H 3.099561 3.099674 4.023158 4.855592 3.440893 14 H 2.127338 4.959481 3.850117 5.170684 2.478975 15 H 2.134043 3.664127 2.237029 3.850117 3.097120 16 H 3.647453 1.803909 3.248788 3.249756 4.219599 11 12 13 14 15 11 H 0.000000 12 H 5.112695 0.000000 13 H 4.219338 1.803909 0.000000 14 H 4.289040 3.397777 3.249923 0.000000 15 H 3.859040 2.789137 3.248803 1.804559 0.000000 16 H 3.440896 3.099674 2.517337 4.855805 4.023214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792808 2.5226363 1.8068213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2654808486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729712795807E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682370 0.000001069 0.000114376 2 6 -0.000751411 0.000012962 0.000172745 3 6 0.001385444 -0.000012155 -0.000285313 4 6 0.001385462 0.000014313 -0.000285342 5 6 -0.000751201 -0.000014149 0.000172695 6 6 -0.000682332 -0.000002114 0.000114381 7 1 0.000158233 0.000006866 -0.000059447 8 1 -0.000062643 0.000002178 0.000014801 9 1 -0.000069484 0.000001621 0.000020181 10 1 -0.000056385 0.000000393 0.000009989 11 1 -0.000056383 -0.000000477 0.000009985 12 1 0.000158249 -0.000006624 -0.000059451 13 1 0.000078457 -0.000007459 0.000012712 14 1 -0.000069459 -0.000001730 0.000020178 15 1 -0.000062618 -0.000002280 0.000014791 16 1 0.000078440 0.000007587 0.000012718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385462 RMS 0.000360664 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006550742 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79312 # 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 -1.338787 -0.735082 -0.256842 2 6 0 -0.746336 -1.506536 0.658560 3 6 0 1.992478 -0.662376 -0.418142 4 6 0 1.991432 0.665291 -0.418234 5 6 0 -0.748624 1.505472 0.658512 6 6 0 -1.339922 0.733090 -0.256853 7 1 0 2.396115 -1.260146 0.386987 8 1 0 -0.198797 -1.118238 1.505992 9 1 0 -0.765836 -2.585686 0.622045 10 1 0 -1.879821 1.183273 -1.095550 11 1 0 -1.877953 -1.186111 -1.095557 12 1 0 2.394128 1.263808 0.386810 13 1 0 1.579925 1.259766 -1.222952 14 1 0 -0.769794 2.584590 0.621981 15 1 0 -0.200448 1.118033 1.505926 16 1 0 1.581909 -1.257610 -1.222777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.335960 3.061534 0.000000 4 C 3.616276 3.656732 1.327667 0.000000 5 C 2.491234 3.012009 3.656828 3.061568 0.000000 6 C 1.468172 2.491234 3.616383 3.335950 1.335702 7 H 3.826186 3.163773 1.080964 2.125901 4.196636 8 H 2.134003 1.081071 2.951574 3.417708 2.811474 9 H 2.127311 1.079944 3.519858 4.387887 4.091357 10 H 2.162460 3.405402 4.342811 3.964047 2.111908 11 H 1.094335 2.111908 3.964016 4.342649 3.405402 12 H 4.283048 4.196566 2.125901 1.080964 3.163718 13 H 3.664924 4.074801 2.124276 1.081808 3.003735 14 H 3.480849 4.091357 4.388028 3.519962 1.079944 15 H 2.799500 2.811474 3.417721 2.951560 1.081071 16 H 3.120341 3.003684 1.081808 2.124276 4.074955 6 7 8 9 10 6 C 0.000000 7 H 4.283163 0.000000 8 H 2.799500 2.829466 0.000000 9 H 3.480849 3.436603 1.804522 0.000000 10 H 1.094335 5.143135 3.858862 4.289073 0.000000 11 H 2.162460 4.524497 3.097132 2.479066 2.369385 12 H 3.826106 2.523955 3.694587 4.985911 4.524436 13 H 3.120296 3.099681 4.033099 4.867659 3.462937 14 H 2.127310 4.986000 3.849474 5.170278 2.479066 15 H 2.134003 3.694577 2.236272 3.849473 3.097132 16 H 3.665104 1.803961 3.261367 3.267882 4.237649 11 12 13 14 15 11 H 0.000000 12 H 5.142975 0.000000 13 H 4.237389 1.803961 0.000000 14 H 4.289073 3.436593 3.268045 0.000000 15 H 3.858862 2.829398 3.261379 1.804522 0.000000 16 H 3.462938 3.099681 2.517377 4.867868 4.033150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799815 2.4779367 1.7838860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9921491125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727835369763E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613210 0.000001599 0.000105520 2 6 -0.000608805 0.000008510 0.000116035 3 6 0.001178265 -0.000017484 -0.000218734 4 6 0.001178268 0.000019319 -0.000218759 5 6 -0.000608627 -0.000009475 0.000115989 6 6 -0.000613184 -0.000002535 0.000105532 7 1 0.000138949 0.000010422 -0.000062571 8 1 -0.000047661 0.000001397 0.000007675 9 1 -0.000055731 0.000001106 0.000013786 10 1 -0.000054730 0.000000252 0.000011679 11 1 -0.000054724 -0.000000333 0.000011671 12 1 0.000138969 -0.000010213 -0.000062575 13 1 0.000062795 -0.000011012 0.000026650 14 1 -0.000055711 -0.000001194 0.000013784 15 1 -0.000047637 -0.000001476 0.000007664 16 1 0.000062774 0.000011117 0.000026655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178268 RMS 0.000305818 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011431910 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05438 # 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 -1.349682 -0.735099 -0.254891 2 6 0 -0.756720 -1.506360 0.660274 3 6 0 2.013005 -0.662341 -0.421709 4 6 0 2.011960 0.665288 -0.421803 5 6 0 -0.759005 1.505280 0.660225 6 6 0 -1.350817 0.733090 -0.254901 7 1 0 2.427695 -1.260080 0.377854 8 1 0 -0.207540 -1.117946 1.506587 9 1 0 -0.777062 -2.585528 0.624527 10 1 0 -1.891859 1.183324 -1.092839 11 1 0 -1.889989 -1.186180 -1.092847 12 1 0 2.425709 1.263791 0.377677 13 1 0 1.589284 1.259779 -1.220754 14 1 0 -0.781017 2.584414 0.624464 15 1 0 -0.209185 1.117727 1.506518 16 1 0 1.591266 -1.257609 -1.220577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367609 3.091025 0.000000 4 C 3.645488 3.681377 1.327629 0.000000 5 C 2.491111 3.011641 3.681468 3.091055 0.000000 6 C 1.468189 2.491111 3.645594 3.367599 1.335655 7 H 3.865819 3.206387 1.081000 2.125870 4.228712 8 H 2.133980 1.081069 2.976025 3.438719 2.811007 9 H 2.127289 1.079951 3.546510 4.409224 4.091003 10 H 2.162512 3.405341 4.370910 3.994803 2.111930 11 H 1.094338 2.111930 3.994771 4.370748 3.405341 12 H 4.318481 4.228647 2.125871 1.081000 3.206331 13 H 3.681025 4.085771 2.124278 1.081849 3.018744 14 H 3.480778 4.091003 4.409360 3.546610 1.079951 15 H 2.799332 2.811007 3.438726 2.976006 1.081069 16 H 3.139226 3.018695 1.081849 2.124277 4.085921 6 7 8 9 10 6 C 0.000000 7 H 4.318595 0.000000 8 H 2.799332 2.870314 0.000000 9 H 3.480778 3.476799 1.804490 0.000000 10 H 1.094338 5.176071 3.858730 4.289098 0.000000 11 H 2.162512 4.561888 3.097152 2.479144 2.369505 12 H 3.865741 2.523871 3.725736 5.013575 4.561829 13 H 3.139183 3.099704 4.039869 4.877606 3.484331 14 H 2.127289 5.013660 3.848960 5.169944 2.479144 15 H 2.133980 3.725720 2.235674 3.848960 3.097152 16 H 3.681204 1.804052 3.269960 3.282797 4.255188 11 12 13 14 15 11 H 0.000000 12 H 5.175910 0.000000 13 H 4.254928 1.804052 0.000000 14 H 4.289098 3.476786 3.282958 0.000000 15 H 3.858730 2.870241 3.269967 1.804490 0.000000 16 H 3.484330 3.099704 2.517388 4.877811 4.039913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815858 2.4346420 1.7612272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7258069913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726235318143E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550852 0.000001303 0.000097312 2 6 -0.000490231 0.000005411 0.000069184 3 6 0.001001760 -0.000025801 -0.000163007 4 6 0.001001746 0.000027360 -0.000163031 5 6 -0.000490073 -0.000006192 0.000069138 6 6 -0.000550847 -0.000002142 0.000097339 7 1 0.000120403 0.000016091 -0.000071004 8 1 -0.000035279 0.000000653 0.000001246 9 1 -0.000044574 0.000000745 0.000008752 10 1 -0.000052607 0.000000016 0.000013364 11 1 -0.000052597 -0.000000094 0.000013352 12 1 0.000120431 -0.000015913 -0.000071007 13 1 0.000051282 -0.000016605 0.000044188 14 1 -0.000044560 -0.000000815 0.000008752 15 1 -0.000035255 -0.000000712 0.000001230 16 1 0.000051253 0.000016694 0.000044192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001760 RMS 0.000259782 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020443595 at pt 13 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31562 # 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 -1.361108 -0.735114 -0.252798 2 6 0 -0.766451 -1.506223 0.661337 3 6 0 2.033365 -0.662308 -0.424753 4 6 0 2.032321 0.665287 -0.424847 5 6 0 -0.768733 1.505128 0.661287 6 6 0 -1.362243 0.733088 -0.252808 7 1 0 2.461731 -1.260019 0.367657 8 1 0 -0.214746 -1.117732 1.505977 9 1 0 -0.787542 -2.585407 0.626251 10 1 0 -1.905414 1.183358 -1.089355 11 1 0 -1.903541 -1.186234 -1.089366 12 1 0 2.459745 1.263783 0.367479 13 1 0 1.595941 1.259774 -1.216484 14 1 0 -0.791494 2.584277 0.626188 15 1 0 -0.216384 1.117501 1.505904 16 1 0 1.597922 -1.257593 -1.216307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399605 3.119416 0.000000 4 C 3.675062 3.705182 1.327596 0.000000 5 C 2.491012 3.011352 3.705268 3.119442 0.000000 6 C 1.468202 2.491012 3.675166 3.399597 1.335616 7 H 3.908271 3.250849 1.081050 2.125855 4.262411 8 H 2.133972 1.081074 2.998188 3.457824 2.810657 9 H 2.127273 1.079960 3.572175 4.429835 4.090728 10 H 2.162551 3.405291 4.400246 4.026875 2.111949 11 H 1.094344 2.111949 4.026839 4.400082 3.405291 12 H 4.356518 4.262350 2.125855 1.081050 3.250791 13 H 3.694916 4.093635 2.124283 1.081911 3.029506 14 H 3.480723 4.090728 4.429968 3.572271 1.079960 15 H 2.799215 2.810657 3.457822 2.998161 1.081074 16 H 3.155502 3.029460 1.081911 2.124283 4.093781 6 7 8 9 10 6 C 0.000000 7 H 4.356630 0.000000 8 H 2.799215 2.911966 0.000000 9 H 3.480723 3.518707 1.804462 0.000000 10 H 1.094344 5.211999 3.858642 4.289117 0.000000 11 H 2.162551 4.602603 3.097181 2.479210 2.369592 12 H 3.908195 2.523803 3.757751 5.042628 4.602549 13 H 3.155460 3.099750 4.042638 4.884883 3.504496 14 H 2.127273 5.042710 3.848576 5.169685 2.479210 15 H 2.133971 3.757727 2.235233 3.848576 3.097181 16 H 3.695094 1.804193 3.273555 3.293714 4.271735 11 12 13 14 15 11 H 0.000000 12 H 5.211837 0.000000 13 H 4.271474 1.804193 0.000000 14 H 4.289117 3.518691 3.293872 0.000000 15 H 3.858642 2.911886 3.273556 1.804462 0.000000 16 H 3.504490 3.099750 2.517367 4.885085 4.042674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842259 2.3929494 1.7389586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4683977962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724863913666E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495369 0.000000037 0.000090190 2 6 -0.000392389 0.000004388 0.000030122 3 6 0.000852542 -0.000038800 -0.000116407 4 6 0.000852501 0.000040126 -0.000116428 5 6 -0.000392247 -0.000005020 0.000030074 6 6 -0.000495383 -0.000000786 0.000090229 7 1 0.000100865 0.000025008 -0.000086750 8 1 -0.000025373 -0.000000018 -0.000004826 9 1 -0.000035511 0.000000574 0.000004825 10 1 -0.000050032 -0.000000338 0.000015338 11 1 -0.000050021 0.000000262 0.000015320 12 1 0.000100907 -0.000024865 -0.000086752 13 1 0.000045202 -0.000025359 0.000067542 14 1 -0.000035501 -0.000000631 0.000004826 15 1 -0.000025352 -0.000000024 -0.000004847 16 1 0.000045161 0.000025444 0.000067545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852542 RMS 0.000221787 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036590984 at pt 18 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57682 # 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 -1.373011 -0.735128 -0.250583 2 6 0 -0.775413 -1.506119 0.661685 3 6 0 2.053396 -0.662279 -0.427192 4 6 0 2.052353 0.665288 -0.427286 5 6 0 -0.777691 1.505009 0.661634 6 6 0 -1.374147 0.733083 -0.250591 7 1 0 2.498581 -1.259967 0.356006 8 1 0 -0.220202 -1.117578 1.504018 9 1 0 -0.797191 -2.585317 0.627187 10 1 0 -1.920513 1.183376 -1.085054 11 1 0 -1.918634 -1.186275 -1.085070 12 1 0 2.496597 1.263787 0.355828 13 1 0 1.599191 1.259747 -1.209585 14 1 0 -0.801140 2.584172 0.627124 15 1 0 -0.221832 1.117338 1.503940 16 1 0 1.601171 -1.257560 -1.209407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431729 3.146408 0.000000 4 C 3.704795 3.727885 1.327567 0.000000 5 C 2.490935 3.011129 3.727967 3.146431 0.000000 6 C 1.468211 2.490935 3.704899 3.431722 1.335584 7 H 3.953812 3.297434 1.081120 2.125858 4.297960 8 H 2.133978 1.081086 3.017635 3.474630 2.810404 9 H 2.127263 1.079969 3.596615 4.449522 4.090518 10 H 2.162581 3.405251 4.430709 4.060139 2.111968 11 H 1.094353 2.111968 4.060099 4.430542 3.405251 12 H 4.397415 4.297903 2.125858 1.081120 3.297373 13 H 3.705833 4.097611 2.124294 1.082002 3.034994 14 H 3.480683 4.090518 4.449651 3.596708 1.079969 15 H 2.799141 2.810404 3.474618 3.017598 1.081087 16 H 3.168287 3.034950 1.082002 2.124293 4.097752 6 7 8 9 10 6 C 0.000000 7 H 4.397526 0.000000 8 H 2.799141 2.954655 0.000000 9 H 3.480683 3.562612 1.804441 0.000000 10 H 1.094353 5.251188 3.858593 4.289134 0.000000 11 H 2.162581 4.646926 3.097220 2.479269 2.369652 12 H 3.953738 2.523754 3.790809 5.073290 4.646877 13 H 3.168246 3.099828 4.040484 4.888854 3.522734 14 H 2.127263 5.073368 3.848296 5.169490 2.479269 15 H 2.133978 3.790775 2.234917 3.848296 3.097220 16 H 3.706009 1.804403 3.271035 3.299721 4.286711 11 12 13 14 15 11 H 0.000000 12 H 5.251024 0.000000 13 H 4.286446 1.804403 0.000000 14 H 4.289134 3.562595 3.299877 0.000000 15 H 3.858593 2.954567 3.271028 1.804441 0.000000 16 H 3.522722 3.099828 2.517307 4.889053 4.040512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880692 2.3531274 1.7172382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2225490579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723676825243E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446593 -0.000002375 0.000084666 2 6 -0.000312635 0.000005533 -0.000002989 3 6 0.000727706 -0.000058640 -0.000077490 4 6 0.000727629 0.000059772 -0.000077508 5 6 -0.000312502 -0.000006045 -0.000003042 6 6 -0.000446627 0.000001707 0.000084720 7 1 0.000077944 0.000038629 -0.000112275 8 1 -0.000017826 -0.000000679 -0.000010851 9 1 -0.000028176 0.000000588 0.000001758 10 1 -0.000047004 -0.000000850 0.000017854 11 1 -0.000046993 0.000000778 0.000017830 12 1 0.000078006 -0.000038526 -0.000112275 13 1 0.000046553 -0.000038713 0.000099359 14 1 -0.000028168 -0.000000635 0.000001760 15 1 -0.000017807 0.000000652 -0.000010878 16 1 0.000046492 0.000038803 0.000099359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727706 RMS 0.000191580 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064282804 at pt 18 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83798 # 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 -1.385292 -0.735140 -0.248271 2 6 0 -0.783485 -1.506040 0.661266 3 6 0 2.072888 -0.662251 -0.428952 4 6 0 2.071844 0.665291 -0.429046 5 6 0 -0.785759 1.504917 0.661214 6 6 0 -1.386429 0.733077 -0.248278 7 1 0 2.538466 -1.259922 0.342446 8 1 0 -0.223736 -1.117469 1.500603 9 1 0 -0.805910 -2.585251 0.627310 10 1 0 -1.937088 1.183383 -1.079923 11 1 0 -1.935202 -1.186306 -1.079945 12 1 0 2.536482 1.263802 0.342267 13 1 0 1.598371 1.259695 -1.199442 14 1 0 -0.809857 2.584092 0.627248 15 1 0 -0.225356 1.117221 1.500519 16 1 0 1.600350 -1.257508 -1.199263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463664 3.171659 0.000000 4 C 3.734392 3.749182 1.327543 0.000000 5 C 2.490875 3.010958 3.749259 3.171677 0.000000 6 C 1.468218 2.490875 3.734496 3.463658 1.335559 7 H 4.002526 3.346278 1.081216 2.125883 4.335483 8 H 2.133998 1.081107 3.033955 3.488763 2.810222 9 H 2.127260 1.079978 3.619543 4.468040 4.090358 10 H 2.162604 3.405222 4.462066 4.094337 2.111989 11 H 1.094364 2.111989 4.094290 4.461895 3.405222 12 H 4.441263 4.335432 2.125884 1.081216 3.346214 13 H 3.712995 4.096921 2.124311 1.082129 3.034180 14 H 3.480655 4.090358 4.468167 3.619635 1.079978 15 H 2.799100 2.810222 3.488740 3.033907 1.081107 16 H 3.176682 3.034140 1.082129 2.124311 4.097058 6 7 8 9 10 6 C 0.000000 7 H 4.441374 0.000000 8 H 2.799100 2.998563 0.000000 9 H 3.480655 3.608669 1.804425 0.000000 10 H 1.094364 5.293718 3.858576 4.289150 0.000000 11 H 2.162604 4.694925 3.097270 2.479328 2.369690 12 H 4.002455 2.523725 3.825049 5.105687 4.694882 13 H 3.176644 3.099946 4.032520 4.888885 3.538301 14 H 2.127260 5.105763 3.848095 5.169344 2.479328 15 H 2.133998 3.825003 2.234690 3.848095 3.097270 16 H 3.713173 1.804698 3.261315 3.299903 4.299495 11 12 13 14 15 11 H 0.000000 12 H 5.293550 0.000000 13 H 4.299225 1.804698 0.000000 14 H 4.289150 3.608651 3.300058 0.000000 15 H 3.858575 2.998463 3.261298 1.804425 0.000000 16 H 3.538281 3.099946 2.517204 4.889082 4.032538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932815 2.3155081 1.6962653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9914551154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722633366372E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404267 -0.000005954 0.000081081 2 6 -0.000248774 0.000008638 -0.000031543 3 6 0.000624740 -0.000087402 -0.000045104 4 6 0.000624617 0.000088373 -0.000045124 5 6 -0.000248643 -0.000009056 -0.000031603 6 6 -0.000404322 0.000005360 0.000081153 7 1 0.000048770 0.000058351 -0.000149637 8 1 -0.000012482 -0.000001392 -0.000016995 9 1 -0.000022292 0.000000754 -0.000000653 10 1 -0.000043549 -0.000001546 0.000021051 11 1 -0.000043538 0.000001476 0.000021014 12 1 0.000048861 -0.000058300 -0.000149634 13 1 0.000057861 -0.000058055 0.000141840 14 1 -0.000022286 -0.000000792 -0.000000648 15 1 -0.000012465 0.000001374 -0.000017034 16 1 0.000057770 0.000058170 0.000141837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624740 RMS 0.000169715 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105916772 at pt 27 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09911 # 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 -1.397799 -0.735153 -0.245898 2 6 0 -0.790569 -1.505979 0.660062 3 6 0 2.091601 -0.662227 -0.429983 4 6 0 2.090558 0.665295 -0.430078 5 6 0 -0.792840 1.504845 0.660008 6 6 0 -1.398938 0.733071 -0.245903 7 1 0 2.581315 -1.259885 0.326507 8 1 0 -0.225280 -1.117390 1.495706 9 1 0 -0.813616 -2.585203 0.626625 10 1 0 -1.954948 1.183381 -1.073995 11 1 0 -1.953051 -1.186331 -1.074026 12 1 0 2.579332 1.263831 0.326327 13 1 0 1.593053 1.259615 -1.185483 14 1 0 -0.817562 2.584032 0.626564 15 1 0 -0.226887 1.117139 1.495613 16 1 0 1.595031 -1.257435 -1.185304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495013 3.194844 0.000000 4 C 3.763484 3.768784 1.327522 0.000000 5 C 2.490830 3.010825 3.768856 3.194857 0.000000 6 C 1.468224 2.490829 3.763589 3.495010 1.335540 7 H 4.054175 3.397267 1.081339 2.125931 4.374914 8 H 2.134031 1.081135 3.046866 3.499960 2.810094 9 H 2.127264 1.079988 3.640680 4.485152 4.090237 10 H 2.162621 3.405201 4.493949 4.129063 2.112014 11 H 1.094378 2.112013 4.129006 4.493769 3.405201 12 H 4.487867 4.374867 2.125931 1.081339 3.397201 13 H 3.715792 4.090991 2.124336 1.082296 3.026295 14 H 3.480639 4.090237 4.485278 3.640770 1.079988 15 H 2.799085 2.810094 3.499921 3.046802 1.081135 16 H 3.179983 3.026259 1.082296 2.124336 4.091124 6 7 8 9 10 6 C 0.000000 7 H 4.487977 0.000000 8 H 2.799085 3.043733 0.000000 9 H 3.480639 3.656788 1.804416 0.000000 10 H 1.094378 5.339348 3.858582 4.289169 0.000000 11 H 2.162621 4.746302 3.097332 2.479388 2.369713 12 H 4.054108 2.523717 3.860507 5.139780 4.746269 13 H 3.179948 3.100106 4.018117 4.884508 3.550571 14 H 2.127264 5.139854 3.847951 5.169237 2.479388 15 H 2.134031 3.860447 2.234529 3.847951 3.097332 16 H 3.715971 1.805086 3.243603 3.293575 4.309562 11 12 13 14 15 11 H 0.000000 12 H 5.339174 0.000000 13 H 4.309284 1.805086 0.000000 14 H 4.289169 3.656770 3.293731 0.000000 15 H 3.858582 3.043619 3.243572 1.804416 0.000000 16 H 3.550539 3.100106 2.517050 4.884705 4.018122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999815 2.2804299 1.6762545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7784127068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721696458887E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368083 -0.000010479 0.000079399 2 6 -0.000198869 0.000013216 -0.000056285 3 6 0.000541355 -0.000125773 -0.000018406 4 6 0.000541168 0.000126614 -0.000018429 5 6 -0.000198735 -0.000013568 -0.000056356 6 6 -0.000368164 0.000009956 0.000079495 7 1 0.000010887 0.000084628 -0.000198654 8 1 -0.000009079 -0.000002162 -0.000023162 9 1 -0.000017648 0.000001028 -0.000002555 10 1 -0.000039780 -0.000002395 0.000024814 11 1 -0.000039772 0.000002325 0.000024760 12 1 0.000011019 -0.000084645 -0.000198648 13 1 0.000081272 -0.000083841 0.000194900 14 1 -0.000017644 -0.000001060 -0.000002548 15 1 -0.000009069 0.000002154 -0.000023219 16 1 0.000081141 0.000084002 0.000194894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541355 RMS 0.000157526 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169308035 at pt 187 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36021 # 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 -1.410345 -0.735165 -0.243499 2 6 0 -0.796633 -1.505934 0.658110 3 6 0 2.109333 -0.662204 -0.430290 4 6 0 2.108290 0.665300 -0.430385 5 6 0 -0.798899 1.504789 0.658054 6 6 0 -1.411488 0.733064 -0.243501 7 1 0 2.626674 -1.259857 0.307797 8 1 0 -0.224929 -1.117335 1.489419 9 1 0 -0.820285 -2.585171 0.625178 10 1 0 -1.973774 1.183373 -1.067365 11 1 0 -1.971862 -1.186350 -1.067408 12 1 0 2.624692 1.263871 0.307617 13 1 0 1.583273 1.259505 -1.167324 14 1 0 -0.824231 2.583988 0.625119 15 1 0 -0.226519 1.117083 1.489315 16 1 0 1.585251 -1.257338 -1.167144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525386 3.215763 0.000000 4 C 3.791704 3.786510 1.327504 0.000000 5 C 2.490795 3.010724 3.786577 3.215772 0.000000 6 C 1.468229 2.490795 3.791812 3.525387 1.335525 7 H 4.108132 3.449972 1.081483 2.125998 4.415937 8 H 2.134074 1.081170 3.056339 3.508184 2.810008 9 H 2.127274 1.079999 3.659846 4.500703 4.090148 10 H 2.162636 3.405186 4.525900 4.163819 2.112039 11 H 1.094393 2.112039 4.163748 4.525710 3.405187 12 H 4.536672 4.415895 2.125998 1.081483 3.449902 13 H 3.714015 4.079683 2.124364 1.082497 3.011131 14 H 3.480633 4.090148 4.500828 3.659937 1.079999 15 H 2.799091 2.810009 3.508127 3.056255 1.081170 16 H 3.177952 3.011100 1.082497 2.124364 4.079812 6 7 8 9 10 6 C 0.000000 7 H 4.536784 0.000000 8 H 2.799091 3.090014 0.000000 9 H 3.480633 3.706577 1.804412 0.000000 10 H 1.094393 5.387445 3.858609 4.289191 0.000000 11 H 2.162636 4.800325 3.097402 2.479450 2.369724 12 H 4.108069 2.523729 3.897068 5.175310 4.800306 13 H 3.177921 3.100299 3.997155 4.875621 3.559265 14 H 2.127274 5.175383 3.847853 5.169161 2.479451 15 H 2.134074 3.896991 2.234419 3.847853 3.097403 16 H 3.714196 1.805553 3.217713 3.280573 4.316674 11 12 13 14 15 11 H 0.000000 12 H 5.387261 0.000000 13 H 4.316385 1.805553 0.000000 14 H 4.289191 3.706560 3.280729 0.000000 15 H 3.858608 3.089881 3.217664 1.804412 0.000000 16 H 3.559218 3.100299 2.516844 4.875818 3.997144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081925 2.2481228 1.6573789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5859096794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720833603068E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337682 -0.000015358 0.000079101 2 6 -0.000161062 0.000018431 -0.000077205 3 6 0.000475312 -0.000171447 0.000003157 4 6 0.000475055 0.000172187 0.000003127 5 6 -0.000160915 -0.000018738 -0.000077298 6 6 -0.000337798 0.000014899 0.000079231 7 1 -0.000036165 0.000115889 -0.000254952 8 1 -0.000007215 -0.000002921 -0.000028907 9 1 -0.000014065 0.000001341 -0.000004045 10 1 -0.000035941 -0.000003292 0.000028712 11 1 -0.000035934 0.000003222 0.000028632 12 1 -0.000035985 -0.000115989 -0.000254941 13 1 0.000116923 -0.000114519 0.000254210 14 1 -0.000014065 -0.000001369 -0.000004033 15 1 -0.000007206 0.000002921 -0.000028989 16 1 0.000116743 0.000114744 0.000254200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475312 RMS 0.000155793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.247996172 at pt 183 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62133 # 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 -1.422758 -0.735177 -0.241107 2 6 0 -0.801745 -1.505901 0.655511 3 6 0 2.125991 -0.662183 -0.429945 4 6 0 2.124949 0.665305 -0.430040 5 6 0 -0.804005 1.504748 0.655452 6 6 0 -1.423906 0.733057 -0.241104 7 1 0 2.673734 -1.259837 0.286094 8 1 0 -0.222969 -1.117302 1.481963 9 1 0 -0.825984 -2.585151 0.623072 10 1 0 -1.993176 1.183360 -1.060182 11 1 0 -1.991242 -1.186366 -1.060243 12 1 0 2.671753 1.263922 0.285913 13 1 0 1.569648 1.259367 -1.144888 14 1 0 -0.829933 2.583960 0.623018 15 1 0 -0.224535 1.117051 1.481842 16 1 0 1.571624 -1.257218 -1.144708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554519 3.234457 0.000000 4 C 3.818805 3.802380 1.327488 0.000000 5 C 2.490770 3.010649 3.802440 3.234460 0.000000 6 C 1.468234 2.490770 3.818917 3.554526 1.335514 7 H 4.163467 3.503708 1.081631 2.126073 4.458030 8 H 2.134124 1.081210 3.062701 3.513710 2.809959 9 H 2.127287 1.080010 3.677065 4.514700 4.090087 10 H 2.162647 3.405177 4.557496 4.198144 2.112065 11 H 1.094408 2.112065 4.198053 4.557287 3.405178 12 H 4.586847 4.457994 2.126073 1.081631 3.503634 13 H 3.708034 4.063452 2.124386 1.082717 2.989258 14 H 3.480635 4.090086 4.514826 3.677158 1.080010 15 H 2.799114 2.809959 3.513627 3.062587 1.081210 16 H 3.171016 2.989233 1.082717 2.124386 4.063576 6 7 8 9 10 6 C 0.000000 7 H 4.586962 0.000000 8 H 2.799114 3.137086 0.000000 9 H 3.480635 3.757398 1.804412 0.000000 10 H 1.094408 5.437070 3.858650 4.289214 0.000000 11 H 2.162647 4.855926 3.097478 2.479511 2.369727 12 H 4.163411 2.523761 3.934486 5.211833 4.855927 13 H 3.170992 3.100501 3.970186 4.862618 3.564641 14 H 2.127287 5.211907 3.847795 5.169112 2.479511 15 H 2.134124 3.934384 2.234353 3.847795 3.097479 16 H 3.708220 1.806059 3.184264 3.261438 4.321038 11 12 13 14 15 11 H 0.000000 12 H 5.436871 0.000000 13 H 4.320730 1.806059 0.000000 14 H 4.289214 3.757385 3.261599 0.000000 15 H 3.858650 3.136926 3.184188 1.804413 0.000000 16 H 3.564571 3.100501 2.516586 4.862816 3.970152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178137 2.2185794 1.6396992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4145566153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720018709354E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312556 -0.000019779 0.000079347 2 6 -0.000133549 0.000023239 -0.000093696 3 6 0.000424349 -0.000218809 0.000019843 4 6 0.000424019 0.000219468 0.000019809 5 6 -0.000133389 -0.000023531 -0.000093819 6 6 -0.000312710 0.000019392 0.000079531 7 1 -0.000089664 0.000148336 -0.000310019 8 1 -0.000006393 -0.000003558 -0.000033563 9 1 -0.000011394 0.000001619 -0.000005179 10 1 -0.000032331 -0.000004091 0.000032105 11 1 -0.000032335 0.000004013 0.000031984 12 1 -0.000089433 -0.000148530 -0.000310005 13 1 0.000161705 -0.000146284 0.000311262 14 1 -0.000011394 -0.000001645 -0.000005163 15 1 -0.000006401 0.000003571 -0.000033686 16 1 0.000161478 0.000146591 0.000311251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424349 RMS 0.000162527 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332782213 at pt 86 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88248 # 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 -1.434929 -0.735189 -0.238739 2 6 0 -0.806081 -1.505879 0.652416 3 6 0 2.141651 -0.662163 -0.429079 4 6 0 2.140609 0.665310 -0.429174 5 6 0 -0.808335 1.504719 0.652353 6 6 0 -1.436084 0.733051 -0.238731 7 1 0 2.721516 -1.259825 0.261405 8 1 0 -0.219835 -1.117289 1.473646 9 1 0 -0.830884 -2.585144 0.620454 10 1 0 -2.012786 1.183344 -1.052619 11 1 0 -2.010822 -1.186379 -1.052703 12 1 0 2.719535 1.263981 0.261222 13 1 0 1.553308 1.259203 -1.118459 14 1 0 -0.834838 2.583944 0.620404 15 1 0 -0.221373 1.117042 1.473503 16 1 0 1.555283 -1.257077 -1.118278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582386 3.251248 0.000000 4 C 3.844754 3.816658 1.327473 0.000000 5 C 2.490753 3.010598 3.816712 3.251243 0.000000 6 C 1.468239 2.490753 3.844872 3.582400 1.335504 7 H 4.219173 3.557720 1.081763 2.126146 4.500599 8 H 2.134178 1.081252 3.066613 3.517113 2.809943 9 H 2.127303 1.080023 3.692606 4.527355 4.090049 10 H 2.162657 3.405172 4.588469 4.231753 2.112087 11 H 1.094423 2.112087 4.231636 4.588237 3.405172 12 H 4.637479 4.500570 2.126146 1.081763 3.557641 13 H 3.698792 4.043314 2.124392 1.082934 2.961994 14 H 3.480643 4.090049 4.527484 3.692703 1.080023 15 H 2.799152 2.809943 3.516997 3.066464 1.081252 16 H 3.160272 2.961975 1.082934 2.124392 4.043432 6 7 8 9 10 6 C 0.000000 7 H 4.637599 0.000000 8 H 2.799152 3.184555 0.000000 9 H 3.480643 3.808534 1.804416 0.000000 10 H 1.094424 5.487199 3.858704 4.289238 0.000000 11 H 2.162657 4.911955 3.097555 2.479566 2.369723 12 H 4.219125 2.523807 3.972445 5.248837 4.911980 13 H 3.160256 3.100684 3.938370 4.846359 3.567508 14 H 2.127303 5.248913 3.847775 5.169089 2.479567 15 H 2.134178 3.972313 2.234331 3.847775 3.097555 16 H 3.698984 1.806552 3.144623 3.237397 4.323318 11 12 13 14 15 11 H 0.000000 12 H 5.486980 0.000000 13 H 4.322987 1.806552 0.000000 14 H 4.289238 3.808528 3.237564 0.000000 15 H 3.858703 3.184361 3.144514 1.804416 0.000000 16 H 3.567408 3.100684 2.516281 4.846559 3.938308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286267 2.1914874 1.6231209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2624457148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719234079415E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291871 -0.000023062 0.000079312 2 6 -0.000114778 0.000026787 -0.000104936 3 6 0.000386219 -0.000260834 0.000031700 4 6 0.000385828 0.000261434 0.000031659 5 6 -0.000114602 -0.000027073 -0.000105090 6 6 -0.000292064 0.000022736 0.000079548 7 1 -0.000144250 0.000177222 -0.000354259 8 1 -0.000006198 -0.000003976 -0.000036558 9 1 -0.000009525 0.000001802 -0.000005964 10 1 -0.000029185 -0.000004659 0.000034414 11 1 -0.000029196 0.000004575 0.000034255 12 1 -0.000143976 -0.000177511 -0.000354243 13 1 0.000209806 -0.000174381 0.000356418 14 1 -0.000009527 -0.000001829 -0.000005941 15 1 -0.000006215 0.000003998 -0.000036719 16 1 0.000209534 0.000174771 0.000356404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386219 RMS 0.000172960 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419860091 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434563 -0.735189 -0.238864 2 6 0 -0.806031 -1.505876 0.652468 3 6 0 2.141261 -0.662164 -0.429015 4 6 0 2.140219 0.665310 -0.429111 5 6 0 -0.808285 1.504717 0.652405 6 6 0 -1.435718 0.733052 -0.238856 7 1 0 2.722088 -1.259816 0.259458 8 1 0 -0.220117 -1.117287 1.473886 9 1 0 -0.830806 -2.585142 0.620494 10 1 0 -2.012114 1.183347 -1.052910 11 1 0 -2.010150 -1.186381 -1.052994 12 1 0 2.720108 1.263972 0.259276 13 1 0 1.551958 1.259181 -1.116398 14 1 0 -0.834760 2.583943 0.620445 15 1 0 -0.221656 1.117039 1.473744 16 1 0 1.553933 -1.257057 -1.116217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581621 3.250844 0.000000 4 C 3.844043 3.816314 1.327475 0.000000 5 C 2.490735 3.010594 3.816368 3.250840 0.000000 6 C 1.468241 2.490735 3.844161 3.581636 1.335472 7 H 4.219160 3.558459 1.080992 2.125749 4.501176 8 H 2.134102 1.081214 3.066640 3.517135 2.809924 9 H 2.127286 1.080024 3.692222 4.527042 4.090045 10 H 2.162641 3.405124 4.587557 4.230763 2.112009 11 H 1.094387 2.112009 4.230647 4.587326 3.405124 12 H 4.637465 4.501146 2.125749 1.080992 3.558380 13 H 3.696876 4.041602 2.123992 1.082173 2.959679 14 H 3.480634 4.090045 4.527171 3.692319 1.080024 15 H 2.799093 2.809924 3.517020 3.066491 1.081215 16 H 3.158038 2.959660 1.082173 2.123992 4.041719 6 7 8 9 10 6 C 0.000000 7 H 4.637585 0.000000 8 H 2.799093 3.186177 0.000000 9 H 3.480634 3.809186 1.804389 0.000000 10 H 1.094387 5.486713 3.858609 4.289205 0.000000 11 H 2.162641 4.911416 3.097437 2.479506 2.369728 12 H 4.219112 2.523789 3.973738 5.249300 4.911441 13 H 3.158022 3.099602 3.936677 4.844914 3.565444 14 H 2.127286 5.249377 3.847758 5.169086 2.479506 15 H 2.134102 3.973608 2.234326 3.847759 3.097437 16 H 3.697068 1.804738 3.142519 3.235268 4.321604 11 12 13 14 15 11 H 0.000000 12 H 5.486495 0.000000 13 H 4.321274 1.804738 0.000000 14 H 4.289205 3.809180 3.235435 0.000000 15 H 3.858609 3.185984 3.142411 1.804389 0.000000 16 H 3.565345 3.099602 2.516239 4.845114 3.936616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288328 2.1922634 1.6235160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2737441488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719219248100E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306465 -0.000000358 0.000059454 2 6 -0.000104059 0.000000449 -0.000083657 3 6 0.000389199 -0.000000016 0.000027710 4 6 0.000389213 0.000000620 0.000027696 5 6 -0.000103888 -0.000000622 -0.000083762 6 6 -0.000306670 -0.000000104 0.000059625 7 1 0.000103264 0.000000434 -0.000059025 8 1 0.000007290 -0.000000016 -0.000018432 9 1 -0.000009898 0.000000005 -0.000006039 10 1 -0.000041786 -0.000000051 0.000016403 11 1 -0.000041715 -0.000000011 0.000016345 12 1 0.000103267 -0.000000281 -0.000059028 13 1 -0.000037600 -0.000000794 0.000063609 14 1 -0.000009910 -0.000000021 -0.000006026 15 1 0.000007361 0.000000024 -0.000018485 16 1 -0.000037603 0.000000743 0.000063611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389213 RMS 0.000109876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007627354 Magnitude of analytic gradient = 0.0007612417 Magnitude of difference = 0.0000048369 Angle between gradients (degrees)= 0.3459 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692641890 at pt 142 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14369 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446842 -0.735201 -0.236410 2 6 0 -0.809916 -1.505867 0.648997 3 6 0 2.156568 -0.662144 -0.427851 4 6 0 2.155527 0.665314 -0.427948 5 6 0 -0.812163 1.504701 0.648929 6 6 0 -1.448006 0.733045 -0.236393 7 1 0 2.769034 -1.259820 0.233999 8 1 0 -0.216075 -1.117298 1.464817 9 1 0 -0.835251 -2.585147 0.617484 10 1 0 -2.032322 1.183326 -1.044860 11 1 0 -2.030319 -1.186390 -1.044975 12 1 0 2.767055 1.264046 0.233815 13 1 0 1.535757 1.259024 -1.088640 14 1 0 -0.839211 2.583940 0.617442 15 1 0 -0.217575 1.117056 1.464646 16 1 0 1.537731 -1.256921 -1.088457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 3.609231 3.266726 0.000000 4 C 3.869779 3.829842 1.327459 0.000000 5 C 2.490743 3.010569 3.829887 3.266713 0.000000 6 C 1.468246 2.490743 3.869905 3.609257 1.335495 7 H 4.274356 3.611322 1.081840 2.126195 4.543095 8 H 2.134235 1.081294 3.069006 3.519199 2.809960 9 H 2.127318 1.080037 3.706973 4.539072 4.090034 10 H 2.162666 3.405171 4.618794 4.264621 2.112106 11 H 1.094438 2.112106 4.264470 4.618532 3.405171 12 H 4.687753 4.543074 2.126195 1.081840 3.611237 13 H 3.687699 4.020720 2.124367 1.083106 2.931251 14 H 3.480657 4.090034 4.539206 3.707077 1.080037 15 H 2.799204 2.809960 3.519042 3.068810 1.081295 16 H 3.147356 2.931239 1.083106 2.124367 4.020829 6 7 8 9 10 6 C 0.000000 7 H 4.687879 0.000000 8 H 2.799204 3.232043 0.000000 9 H 3.480657 3.859330 1.804421 0.000000 10 H 1.094439 5.536918 3.858770 4.289261 0.000000 11 H 2.162666 4.967390 3.097631 2.479613 2.369716 12 H 4.274319 2.523867 4.010640 5.285839 4.967449 13 H 3.147352 3.100793 3.903327 4.828063 3.569151 14 H 2.127318 5.285920 3.847793 5.169089 2.479614 15 H 2.134236 4.010470 2.234354 3.847793 3.097632 16 H 3.687900 1.806933 3.100732 3.210212 4.324579 11 12 13 14 15 11 H 0.000000 12 H 5.536672 0.000000 13 H 4.324217 1.806933 0.000000 14 H 4.289261 3.859332 3.210388 0.000000 15 H 3.858770 3.231806 3.100580 1.804422 0.000000 16 H 3.569012 3.100793 2.515946 4.828267 3.903230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403226 2.1662430 1.6073916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1252077957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718470809552E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274218 -0.000025193 0.000078700 2 6 -0.000103646 0.000029020 -0.000110533 3 6 0.000358672 -0.000284996 0.000038557 4 6 0.000358255 0.000285551 0.000038507 5 6 -0.000103453 -0.000029322 -0.000110727 6 6 -0.000274453 0.000024935 0.000079005 7 1 -0.000186444 0.000193928 -0.000372665 8 1 -0.000006544 -0.000004182 -0.000037828 9 1 -0.000008355 0.000001903 -0.000006392 10 1 -0.000026368 -0.000004997 0.000035555 11 1 -0.000026390 0.000004902 0.000035344 12 1 -0.000186146 -0.000194291 -0.000372651 13 1 0.000247160 -0.000190231 0.000374768 14 1 -0.000008359 -0.000001931 -0.000006362 15 1 -0.000006576 0.000004215 -0.000038039 16 1 0.000246867 0.000190689 0.000374760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374768 RMS 0.000179103 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462002875 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446402 -0.735201 -0.236568 2 6 0 -0.809872 -1.505865 0.649073 3 6 0 2.156114 -0.662145 -0.427779 4 6 0 2.155073 0.665315 -0.427876 5 6 0 -0.812119 1.504699 0.649005 6 6 0 -1.447566 0.733046 -0.236552 7 1 0 2.769527 -1.259808 0.231825 8 1 0 -0.216438 -1.117296 1.465138 9 1 0 -0.835176 -2.585146 0.617545 10 1 0 -2.031501 1.183329 -1.045239 11 1 0 -2.029500 -1.186392 -1.045353 12 1 0 2.767548 1.264035 0.231642 13 1 0 1.534365 1.259000 -1.086344 14 1 0 -0.839136 2.583939 0.617503 15 1 0 -0.217940 1.117053 1.464967 16 1 0 1.536338 -1.256899 -1.086162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608327 3.266274 0.000000 4 C 3.868936 3.829456 1.327460 0.000000 5 C 2.490724 3.010564 3.829502 3.266262 0.000000 6 C 1.468248 2.490724 3.869062 3.608352 1.335460 7 H 4.274186 3.612027 1.080997 2.125760 4.543647 8 H 2.134153 1.081255 3.069088 3.519271 2.809940 9 H 2.127299 1.080038 3.706542 4.538721 4.090030 10 H 2.162648 3.405119 4.617700 4.263435 2.112021 11 H 1.094399 2.112021 4.263285 4.617439 3.405119 12 H 4.687594 4.543624 2.125760 1.080997 3.611942 13 H 3.685638 4.018904 2.123930 1.082276 2.928786 14 H 3.480647 4.090030 4.538855 3.706646 1.080038 15 H 2.799141 2.809941 3.519115 3.068894 1.081255 16 H 3.144951 2.928775 1.082276 2.123930 4.019014 6 7 8 9 10 6 C 0.000000 7 H 4.687720 0.000000 8 H 2.799141 3.233784 0.000000 9 H 3.480647 3.859947 1.804393 0.000000 10 H 1.094399 5.536216 3.858668 4.289224 0.000000 11 H 2.162648 4.966612 3.097504 2.479547 2.369722 12 H 4.274148 2.523844 4.012035 5.286278 4.966670 13 H 3.144946 3.099612 3.901558 4.826533 3.566905 14 H 2.127299 5.286359 3.847776 5.169086 2.479547 15 H 2.134153 4.011866 2.234350 3.847776 3.097504 16 H 3.685838 1.804953 3.098522 3.207949 4.322715 11 12 13 14 15 11 H 0.000000 12 H 5.535971 0.000000 13 H 4.322355 1.804953 0.000000 14 H 4.289225 3.859949 3.208125 0.000000 15 H 3.858668 3.233548 3.098372 1.804393 0.000000 16 H 3.566768 3.099611 2.515900 4.826737 3.901461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405047 2.1671239 1.6078508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1377923697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718453325722E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290668 -0.000000389 0.000056976 2 6 -0.000091515 0.000000220 -0.000086832 3 6 0.000361971 -0.000000235 0.000033305 4 6 0.000361991 0.000000796 0.000033282 5 6 -0.000091321 -0.000000374 -0.000086960 6 6 -0.000290927 -0.000000048 0.000057194 7 1 0.000098798 0.000000573 -0.000063300 8 1 0.000007852 -0.000000069 -0.000018591 9 1 -0.000008727 -0.000000016 -0.000006406 10 1 -0.000040096 -0.000000058 0.000016191 11 1 -0.000040007 -0.000000001 0.000016119 12 1 0.000098802 -0.000000427 -0.000063304 13 1 -0.000037670 -0.000000950 0.000068684 14 1 -0.000008743 0.000000002 -0.000006389 15 1 0.000007937 0.000000078 -0.000018657 16 1 -0.000037676 0.000000900 0.000068688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361991 RMS 0.000103716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207705 Magnitude of analytic gradient = 0.0007185643 Magnitude of difference = 0.0000063804 Angle between gradients (degrees)= 0.4766 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765481188 at pt 73 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40492 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458533 -0.735214 -0.234105 2 6 0 -0.813526 -1.505865 0.645430 3 6 0 2.171054 -0.662126 -0.426449 4 6 0 2.170014 0.665318 -0.426547 5 6 0 -0.815764 1.504692 0.645357 6 6 0 -1.459710 0.733040 -0.234079 7 1 0 2.815664 -1.259817 0.204224 8 1 0 -0.212186 -1.117330 1.455809 9 1 0 -0.839350 -2.585161 0.614328 10 1 0 -2.051600 1.183307 -1.037043 11 1 0 -2.049548 -1.186400 -1.037198 12 1 0 2.813687 1.264111 0.204037 13 1 0 1.518256 1.258835 -1.056164 14 1 0 -0.843320 2.583947 0.614295 15 1 0 -0.213639 1.117092 1.455602 16 1 0 1.520226 -1.256756 -1.055978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635414 3.281545 0.000000 4 C 3.894210 3.842483 1.327445 0.000000 5 C 2.490740 3.010558 3.842518 3.281523 0.000000 6 C 1.468254 2.490740 3.894347 3.635454 1.335485 7 H 4.328521 3.664180 1.081899 2.126236 4.585234 8 H 2.134293 1.081334 3.070820 3.520792 2.810007 9 H 2.127330 1.080053 3.720727 4.550308 4.090039 10 H 2.162674 3.405171 4.648575 4.296864 2.112120 11 H 1.094452 2.112119 4.296668 4.648274 3.405171 12 H 4.737207 4.585222 2.126237 1.081899 3.664089 13 H 3.676042 3.997023 2.124330 1.083267 2.898838 14 H 3.480675 4.090039 4.550449 3.720842 1.080053 15 H 2.799269 2.810008 3.520581 3.070568 1.081335 16 H 3.133766 2.898835 1.083267 2.124330 3.997123 6 7 8 9 10 6 C 0.000000 7 H 4.737342 0.000000 8 H 2.799269 3.279427 0.000000 9 H 3.480675 3.909456 1.804426 0.000000 10 H 1.094453 5.585683 3.858846 4.289281 0.000000 11 H 2.162674 5.021634 3.097702 2.479647 2.369708 12 H 4.328499 2.523929 4.048962 5.322585 5.021735 13 H 3.133778 3.100879 3.866600 4.808862 3.570706 14 H 2.127330 5.322672 3.847847 5.169109 2.479648 15 H 2.134294 4.048743 2.234422 3.847848 3.097703 16 H 3.676252 1.807284 3.054467 3.181538 4.325761 11 12 13 14 15 11 H 0.000000 12 H 5.585403 0.000000 13 H 4.325362 1.807284 0.000000 14 H 4.289281 3.909472 3.181728 0.000000 15 H 3.858845 3.279136 3.054262 1.804427 0.000000 16 H 3.570517 3.100879 2.515593 4.809071 3.866456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525687 2.1421803 1.5922162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9973182331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717731063355E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258793 -0.000025550 0.000076701 2 6 -0.000098837 0.000029237 -0.000109639 3 6 0.000339716 -0.000302910 0.000040371 4 6 0.000339292 0.000303435 0.000040310 5 6 -0.000098626 -0.000029567 -0.000109878 6 6 -0.000259077 0.000025358 0.000077087 7 1 -0.000226732 0.000206545 -0.000379822 8 1 -0.000007073 -0.000004095 -0.000036906 9 1 -0.000007795 0.000001865 -0.000006435 10 1 -0.000024077 -0.000004998 0.000035041 11 1 -0.000024110 0.000004889 0.000034773 12 1 -0.000226421 -0.000206985 -0.000379815 13 1 0.000283879 -0.000201823 0.000380889 14 1 -0.000007800 -0.000001896 -0.000006398 15 1 -0.000007120 0.000004141 -0.000037171 16 1 0.000283575 0.000202353 0.000380893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380893 RMS 0.000184075 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511557193 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458032 -0.735214 -0.234291 2 6 0 -0.813484 -1.505863 0.645529 3 6 0 2.170546 -0.662127 -0.426374 4 6 0 2.169506 0.665319 -0.426471 5 6 0 -0.815723 1.504690 0.645456 6 6 0 -1.459209 0.733041 -0.234265 7 1 0 2.816078 -1.259804 0.201827 8 1 0 -0.212613 -1.117329 1.456204 9 1 0 -0.839276 -2.585160 0.614408 10 1 0 -2.050660 1.183310 -1.037497 11 1 0 -2.048611 -1.186402 -1.037651 12 1 0 2.814101 1.264099 0.201641 13 1 0 1.516842 1.258812 -1.053650 14 1 0 -0.843245 2.583946 0.614375 15 1 0 -0.214069 1.117090 1.455998 16 1 0 1.518812 -1.256735 -1.053465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634394 3.281052 0.000000 4 C 3.893259 3.842063 1.327446 0.000000 5 C 2.490721 3.010554 3.842098 3.281031 0.000000 6 C 1.468256 2.490720 3.893395 3.634433 1.335449 7 H 4.328211 3.664852 1.081002 2.125773 4.585762 8 H 2.134211 1.081295 3.070953 3.520908 2.809989 9 H 2.127311 1.080054 3.720257 4.549924 4.090036 10 H 2.162657 3.405119 4.647332 4.295518 2.112034 11 H 1.094413 2.112034 4.295324 4.647033 3.405119 12 H 4.736920 4.585749 2.125773 1.081002 3.664761 13 H 3.673876 3.995129 2.123868 1.082386 2.896252 14 H 3.480664 4.090036 4.550064 3.720371 1.080054 15 H 2.799206 2.809990 3.520700 3.070703 1.081296 16 H 3.131235 2.896248 1.082386 2.123867 3.995229 6 7 8 9 10 6 C 0.000000 7 H 4.737054 0.000000 8 H 2.799206 3.281269 0.000000 9 H 3.480664 3.910039 1.804399 0.000000 10 H 1.094413 5.584789 3.858744 4.289244 0.000000 11 H 2.162657 5.020646 3.097575 2.479579 2.369713 12 H 4.328188 2.523903 4.050447 5.323000 5.020746 13 H 3.131246 3.099623 3.864768 4.807269 3.568337 14 H 2.127311 5.323087 3.847832 5.169108 2.479579 15 H 2.134211 4.050229 2.234420 3.847833 3.097575 16 H 3.674086 1.805178 3.052164 3.179166 4.323796 11 12 13 14 15 11 H 0.000000 12 H 5.584511 0.000000 13 H 4.323399 1.805178 0.000000 14 H 4.289244 3.910054 3.179355 0.000000 15 H 3.858744 3.280980 3.051962 1.804400 0.000000 16 H 3.568151 3.099623 2.515548 4.807477 3.864625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527228 2.1431410 1.5927259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0108764371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717711503554E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275921 -0.000000421 0.000054704 2 6 -0.000086516 0.000000028 -0.000084974 3 6 0.000343230 -0.000000483 0.000033717 4 6 0.000343264 0.000001014 0.000033674 5 6 -0.000086290 -0.000000174 -0.000085129 6 6 -0.000276247 0.000000006 0.000054979 7 1 0.000092376 0.000000745 -0.000065759 8 1 0.000007287 -0.000000120 -0.000017951 9 1 -0.000008168 -0.000000033 -0.000006376 10 1 -0.000038001 -0.000000063 0.000015625 11 1 -0.000037891 0.000000007 0.000015534 12 1 0.000092382 -0.000000610 -0.000065767 13 1 -0.000034348 -0.000001100 0.000071051 14 1 -0.000008191 0.000000020 -0.000006354 15 1 0.000007390 0.000000128 -0.000018033 16 1 -0.000034356 0.000001055 0.000071058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343264 RMS 0.000098772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006872070 Magnitude of analytic gradient = 0.0006843111 Magnitude of difference = 0.0000079408 Angle between gradients (degrees)= 0.6178 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821942162 at pt 75 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66613 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470112 -0.735227 -0.231801 2 6 0 -0.817225 -1.505870 0.641892 3 6 0 2.185522 -0.662108 -0.425070 4 6 0 2.184484 0.665323 -0.425170 5 6 0 -0.819452 1.504692 0.641812 6 6 0 -1.471305 0.733036 -0.231761 7 1 0 2.860812 -1.259813 0.172647 8 1 0 -0.208673 -1.117383 1.446943 9 1 0 -0.843486 -2.585183 0.611150 10 1 0 -2.070544 1.183289 -1.029282 11 1 0 -2.068429 -1.186409 -1.029489 12 1 0 2.858838 1.264174 0.172456 13 1 0 1.502232 1.258651 -1.022005 14 1 0 -0.847468 2.583962 0.611130 15 1 0 -0.210068 1.117149 1.446689 16 1 0 1.504198 -1.256593 -1.021814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 3.661470 3.296488 0.000000 4 C 3.918546 3.855251 1.327431 0.000000 5 C 2.490742 3.010563 3.855273 3.296457 0.000000 6 C 1.468264 2.490741 3.918696 3.661528 1.335475 7 H 4.381286 3.716005 1.081912 2.126253 4.626764 8 H 2.134351 1.081371 3.073090 3.522790 2.810082 9 H 2.127337 1.080070 3.734550 4.561617 4.090060 10 H 2.162683 3.405174 4.678105 4.328800 2.112128 11 H 1.094465 2.112127 4.328546 4.677754 3.405174 12 H 4.785482 4.626765 2.126254 1.081912 3.715907 13 H 3.665351 3.973791 2.124272 1.083383 2.866887 14 H 3.480695 4.090060 4.561767 3.734680 1.080070 15 H 2.799346 2.810083 3.522512 3.072765 1.081372 16 H 3.121292 2.866891 1.083383 2.124272 3.973877 6 7 8 9 10 6 C 0.000000 7 H 4.785627 0.000000 8 H 2.799346 3.326538 0.000000 9 H 3.480695 3.958625 1.804432 0.000000 10 H 1.094466 5.633086 3.858931 4.289298 0.000000 11 H 2.162683 5.074242 3.097769 2.479667 2.369699 12 H 4.381283 2.523988 4.087268 5.358844 5.074400 13 H 3.121326 3.100903 3.829940 4.790057 3.573578 14 H 2.127337 5.358938 3.847935 5.169147 2.479668 15 H 2.134351 4.086983 2.234533 3.847936 3.097770 16 H 3.665573 1.807526 3.008001 3.153307 4.328032 11 12 13 14 15 11 H 0.000000 12 H 5.632761 0.000000 13 H 4.327585 1.807526 0.000000 14 H 4.289298 3.958660 3.153517 0.000000 15 H 3.858931 3.326179 3.007730 1.804433 0.000000 16 H 3.573324 3.100903 2.515245 4.790272 3.829735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649955 2.1185055 1.5772230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8721954249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717021013074E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244008 -0.000024588 0.000073386 2 6 -0.000099182 0.000027996 -0.000102717 3 6 0.000326755 -0.000305390 0.000037254 4 6 0.000326364 0.000305893 0.000037177 5 6 -0.000098953 -0.000028368 -0.000103005 6 6 -0.000244349 0.000024470 0.000073869 7 1 -0.000252959 0.000208655 -0.000366525 8 1 -0.000007855 -0.000003795 -0.000034237 9 1 -0.000007720 0.000001749 -0.000006106 10 1 -0.000021993 -0.000004750 0.000033174 11 1 -0.000022038 0.000004625 0.000032838 12 1 -0.000252657 -0.000209154 -0.000366536 13 1 0.000307266 -0.000202953 0.000366013 14 1 -0.000007729 -0.000001783 -0.000006057 15 1 -0.000007917 0.000003854 -0.000034566 16 1 0.000306976 0.000203540 0.000366037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366536 RMS 0.000182886 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552946744 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469574 -0.735227 -0.232009 2 6 0 -0.817182 -1.505869 0.642003 3 6 0 2.184978 -0.662109 -0.424985 4 6 0 2.183940 0.665323 -0.425085 5 6 0 -0.819410 1.504690 0.641923 6 6 0 -1.470766 0.733037 -0.231969 7 1 0 2.861173 -1.259799 0.170080 8 1 0 -0.209134 -1.117384 1.447386 9 1 0 -0.843407 -2.585183 0.611237 10 1 0 -2.069533 1.183292 -1.029792 11 1 0 -2.067421 -1.186411 -1.029997 12 1 0 2.859199 1.264160 0.169889 13 1 0 1.500804 1.258631 -1.019314 14 1 0 -0.847389 2.583962 0.611217 15 1 0 -0.210532 1.117149 1.447134 16 1 0 1.502770 -1.256574 -1.019123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660373 3.295961 0.000000 4 C 3.917522 3.854800 1.327432 0.000000 5 C 2.490723 3.010560 3.854822 3.295930 0.000000 6 C 1.468265 2.490723 3.917671 3.660430 1.335440 7 H 4.380892 3.716659 1.081007 2.125785 4.627281 8 H 2.134273 1.081335 3.073243 3.522924 2.810068 9 H 2.127319 1.080071 3.734045 4.561204 4.090059 10 H 2.162667 3.405124 4.676768 4.327354 2.112045 11 H 1.094428 2.112045 4.327104 4.676420 3.405125 12 H 4.785118 4.627281 2.125785 1.081007 3.716562 13 H 3.663122 3.971837 2.123808 1.082496 2.864200 14 H 3.480684 4.090059 4.561353 3.734174 1.080071 15 H 2.799287 2.810068 3.522649 3.072921 1.081335 16 H 3.118682 2.864204 1.082495 2.123808 3.971923 6 7 8 9 10 6 C 0.000000 7 H 4.785262 0.000000 8 H 2.799287 3.328450 0.000000 9 H 3.480684 3.959189 1.804407 0.000000 10 H 1.094428 5.632074 3.858835 4.289262 0.000000 11 H 2.162667 5.073126 3.097648 2.479601 2.369704 12 H 4.380888 2.523960 4.088817 5.359247 5.073281 13 H 3.118715 3.099637 3.828047 4.788416 3.571147 14 H 2.127319 5.359342 3.847923 5.169147 2.479601 15 H 2.134273 4.088535 2.234533 3.847924 3.097648 16 H 3.663342 1.805401 3.005604 3.150845 4.326016 11 12 13 14 15 11 H 0.000000 12 H 5.631751 0.000000 13 H 4.325572 1.805401 0.000000 14 H 4.289263 3.959223 3.151055 0.000000 15 H 3.858835 3.328095 3.005337 1.804408 0.000000 16 H 3.570897 3.099637 2.515205 4.788630 3.827844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651262 2.1195140 1.5777642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8862266188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717001286605E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260911 -0.000000438 0.000052237 2 6 -0.000087580 -0.000000112 -0.000078210 3 6 0.000330285 -0.000000744 0.000029419 4 6 0.000330338 0.000001256 0.000029344 5 6 -0.000087317 -0.000000038 -0.000078392 6 6 -0.000261315 0.000000049 0.000052583 7 1 0.000084119 0.000000925 -0.000065655 8 1 0.000005751 -0.000000159 -0.000016511 9 1 -0.000008098 -0.000000045 -0.000005957 10 1 -0.000035410 -0.000000063 0.000014651 11 1 -0.000035275 0.000000011 0.000014537 12 1 0.000084128 -0.000000804 -0.000065667 13 1 -0.000028226 -0.000001217 0.000070075 14 1 -0.000008127 0.000000032 -0.000005927 15 1 0.000005876 0.000000166 -0.000016613 16 1 -0.000028238 0.000001182 0.000070088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330338 RMS 0.000094350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006570034 Magnitude of analytic gradient = 0.0006536752 Magnitude of difference = 0.0000090731 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855943082 at pt 79 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92728 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481667 -0.735241 -0.229492 2 6 0 -0.821306 -1.505881 0.638552 3 6 0 2.200348 -0.662089 -0.423888 4 6 0 2.199314 0.665327 -0.423992 5 6 0 -0.823520 1.504696 0.638462 6 6 0 -1.482881 0.733033 -0.229433 7 1 0 2.904134 -1.259806 0.139939 8 1 0 -0.206015 -1.117455 1.438536 9 1 0 -0.847939 -2.585212 0.608107 10 1 0 -2.089061 1.183273 -1.021716 11 1 0 -2.086862 -1.186420 -1.021992 12 1 0 2.902167 1.264229 0.139740 13 1 0 1.488777 1.258484 -0.987179 14 1 0 -0.851940 2.583983 0.608105 15 1 0 -0.207333 1.117223 1.438221 16 1 0 1.490737 -1.256442 -0.986979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687869 3.312273 0.000000 4 C 3.943227 3.868758 1.327417 0.000000 5 C 2.490746 3.010578 3.868762 3.312230 0.000000 6 C 1.468275 2.490746 3.943394 3.687952 1.335463 7 H 4.432482 3.766705 1.081887 2.126247 4.667590 8 H 2.134407 1.081403 3.076778 3.526036 2.810178 9 H 2.127339 1.080088 3.749063 4.573509 4.090093 10 H 2.162694 3.405179 4.707632 4.360700 2.112131 11 H 1.094477 2.112130 4.360370 4.707215 3.405179 12 H 4.832412 4.667609 2.126247 1.081887 3.766601 13 H 3.656852 3.952366 2.124201 1.083455 2.837260 14 H 3.480714 4.090092 4.573670 3.749215 1.080088 15 H 2.799431 2.810180 3.525667 3.076360 1.081405 16 H 3.111370 2.837271 1.083455 2.124201 3.952432 6 7 8 9 10 6 C 0.000000 7 H 4.832571 0.000000 8 H 2.799431 3.373373 0.000000 9 H 3.480714 4.006737 1.804436 0.000000 10 H 1.094478 5.678915 3.859022 4.289310 0.000000 11 H 2.162693 5.124989 3.097829 2.479672 2.369694 12 H 4.432505 2.524036 4.125540 5.394521 5.125221 13 H 3.111435 3.100873 3.794930 4.772754 3.578796 14 H 2.127339 5.394626 3.848048 5.169196 2.479672 15 H 2.134408 4.125170 2.234678 3.848050 3.097831 16 H 3.657088 1.807663 2.963344 3.127193 4.332248 11 12 13 14 15 11 H 0.000000 12 H 5.678531 0.000000 13 H 4.331740 1.807663 0.000000 14 H 4.289311 4.006799 3.127433 0.000000 15 H 3.859022 3.372929 2.962989 1.804438 0.000000 16 H 3.578456 3.100873 2.514927 4.772975 3.794644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772175 2.0945481 1.5621002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7436597295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716350591037E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228881 -0.000022329 0.000068427 2 6 -0.000102666 0.000025351 -0.000090518 3 6 0.000316766 -0.000294730 0.000030027 4 6 0.000316450 0.000295218 0.000029925 5 6 -0.000102414 -0.000025780 -0.000090864 6 6 -0.000229292 0.000022294 0.000069032 7 1 -0.000264513 0.000201699 -0.000337468 8 1 -0.000008619 -0.000003305 -0.000030066 9 1 -0.000007970 0.000001562 -0.000005446 10 1 -0.000020116 -0.000004270 0.000030013 11 1 -0.000020172 0.000004124 0.000029596 12 1 -0.000264244 -0.000202246 -0.000337505 13 1 0.000316303 -0.000195287 0.000335322 14 1 -0.000007982 -0.000001601 -0.000005384 15 1 -0.000008699 0.000003379 -0.000030469 16 1 0.000316049 0.000195922 0.000335378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337505 RMS 0.000175941 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.580005740 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481125 -0.735241 -0.229709 2 6 0 -0.821255 -1.505881 0.638660 3 6 0 2.199793 -0.662090 -0.423791 4 6 0 2.198758 0.665327 -0.423896 5 6 0 -0.823470 1.504695 0.638571 6 6 0 -1.482338 0.733034 -0.229651 7 1 0 2.904454 -1.259792 0.137274 8 1 0 -0.206466 -1.117457 1.438988 9 1 0 -0.847853 -2.585213 0.608189 10 1 0 -2.088050 1.183276 -1.022244 11 1 0 -2.085856 -1.186421 -1.022517 12 1 0 2.902487 1.264215 0.137075 13 1 0 1.487372 1.258468 -0.984375 14 1 0 -0.851853 2.583984 0.608186 15 1 0 -0.207788 1.117225 1.438676 16 1 0 1.489332 -1.256427 -0.984175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686757 3.311724 0.000000 4 C 3.942187 3.868287 1.327418 0.000000 5 C 2.490730 3.010577 3.868293 3.311681 0.000000 6 C 1.468276 2.490730 3.942354 3.686839 1.335432 7 H 4.432058 3.767341 1.081013 2.125794 4.668094 8 H 2.134337 1.081371 3.076912 3.526154 2.810168 9 H 2.127322 1.080090 3.748537 4.573079 4.090094 10 H 2.162678 3.405134 4.706285 4.359244 2.112056 11 H 1.094444 2.112056 4.358920 4.705872 3.405135 12 H 4.832019 4.668112 2.125794 1.081013 3.767238 13 H 3.654638 3.950396 2.123756 1.082600 2.834532 14 H 3.480705 4.090093 4.573239 3.748688 1.080089 15 H 2.799379 2.810169 3.525790 3.076499 1.081372 16 H 3.108773 2.834543 1.082600 2.123756 3.950463 6 7 8 9 10 6 C 0.000000 7 H 4.832177 0.000000 8 H 2.799380 3.375284 0.000000 9 H 3.480705 4.007283 1.804415 0.000000 10 H 1.094444 5.677866 3.858937 4.289278 0.000000 11 H 2.162679 5.123836 3.097720 2.479611 2.369698 12 H 4.432080 2.524008 4.127097 5.394914 5.124063 13 H 3.108837 3.099653 3.792993 4.771102 3.576413 14 H 2.127322 5.395018 3.848042 5.169199 2.479610 15 H 2.134337 4.126731 2.234683 3.848043 3.097721 16 H 3.654872 1.805611 2.960872 3.124697 4.330273 11 12 13 14 15 11 H 0.000000 12 H 5.677485 0.000000 13 H 4.329769 1.805611 0.000000 14 H 4.289279 4.007344 3.124935 0.000000 15 H 3.858937 3.374845 2.960523 1.804416 0.000000 16 H 3.576079 3.099653 2.514896 4.771323 3.792710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773378 2.0955570 1.5626445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7575850977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716332374112E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244608 -0.000000428 0.000049194 2 6 -0.000092603 -0.000000189 -0.000067366 3 6 0.000320097 -0.000000928 0.000021552 4 6 0.000320180 0.000001427 0.000021426 5 6 -0.000092294 0.000000027 -0.000067579 6 6 -0.000245108 0.000000065 0.000049628 7 1 0.000074674 0.000001047 -0.000062788 8 1 0.000003527 -0.000000179 -0.000014392 9 1 -0.000008352 -0.000000050 -0.000005202 10 1 -0.000032334 -0.000000056 0.000013275 11 1 -0.000032168 0.000000009 0.000013133 12 1 0.000074689 -0.000000939 -0.000062808 13 1 -0.000020485 -0.000001249 0.000065794 14 1 -0.000008390 0.000000036 -0.000005165 15 1 0.000003679 0.000000182 -0.000014517 16 1 -0.000020503 0.000001227 0.000065815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320180 RMS 0.000089967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265784 Magnitude of analytic gradient = 0.0006233062 Magnitude of difference = 0.0000093260 Angle between gradients (degrees)= 0.8007 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872962947 at pt 83 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18835 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493257 -0.735256 -0.227180 2 6 0 -0.826000 -1.505894 0.635557 3 6 0 2.215818 -0.662071 -0.423048 4 6 0 2.214789 0.665333 -0.423160 5 6 0 -0.828197 1.504700 0.635455 6 6 0 -1.494499 0.733030 -0.227097 7 1 0 2.945407 -1.259791 0.106843 8 1 0 -0.204593 -1.117538 1.430868 9 1 0 -0.852937 -2.585243 0.605344 10 1 0 -2.107059 1.183260 -1.014479 11 1 0 -2.104749 -1.186433 -1.014848 12 1 0 2.943449 1.264275 0.106629 13 1 0 1.478676 1.258343 -0.952702 14 1 0 -0.856963 2.584005 0.605366 15 1 0 -0.205810 1.117306 1.430472 16 1 0 1.480625 -1.256312 -0.952486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.714964 3.329466 0.000000 4 C 3.968583 3.883491 1.327404 0.000000 5 C 2.490752 3.010595 3.883472 3.329410 0.000000 6 C 1.468287 2.490752 3.968772 3.715082 1.335451 7 H 4.482013 3.816231 1.081829 2.126219 4.707646 8 H 2.134459 1.081429 3.082669 3.531212 2.810284 9 H 2.127335 1.080107 3.764763 4.586393 4.090129 10 H 2.162706 3.405184 4.737331 4.392752 2.112130 11 H 1.094489 2.112129 4.392321 4.736828 3.405185 12 H 4.877900 4.707690 2.126220 1.081829 3.816121 13 H 3.651466 3.933841 2.124124 1.083484 2.811512 14 H 3.480732 4.090128 4.586570 3.764947 1.080107 15 H 2.799520 2.810286 3.530723 3.082131 1.081430 16 H 3.105083 2.811528 1.083484 2.124124 3.933879 6 7 8 9 10 6 C 0.000000 7 H 4.878075 0.000000 8 H 2.799519 3.419909 0.000000 9 H 3.480732 4.053732 1.804438 0.000000 10 H 1.094489 5.723047 3.859116 4.289319 0.000000 11 H 2.162706 5.173746 3.097881 2.479662 2.369695 12 H 4.482073 2.524066 4.163750 5.429553 5.174077 13 H 3.105193 3.100796 3.762926 4.757844 3.587053 14 H 2.127335 5.429669 3.848176 5.169249 2.479662 15 H 2.134461 4.163262 2.234845 3.848178 3.097884 16 H 3.651716 1.807700 2.922259 3.104577 4.338989 11 12 13 14 15 11 H 0.000000 12 H 5.722586 0.000000 13 H 4.338402 1.807699 0.000000 14 H 4.289320 4.053833 3.104861 0.000000 15 H 3.859116 3.419356 2.921798 1.804440 0.000000 16 H 3.586597 3.100796 2.514656 4.758073 3.762528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888711 2.0698316 1.5466309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6067709206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715728286207E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212593 -0.000019119 0.000061882 2 6 -0.000106840 0.000021715 -0.000074885 3 6 0.000306323 -0.000272800 0.000020333 4 6 0.000306132 0.000273275 0.000020195 5 6 -0.000106555 -0.000022214 -0.000075302 6 6 -0.000213095 0.000019178 0.000062639 7 1 -0.000260661 0.000186838 -0.000297320 8 1 -0.000009171 -0.000002704 -0.000024999 9 1 -0.000008328 0.000001337 -0.000004563 10 1 -0.000018367 -0.000003633 0.000025933 11 1 -0.000018433 0.000003463 0.000025420 12 1 -0.000260452 -0.000187427 -0.000297397 13 1 0.000309921 -0.000180229 0.000293970 14 1 -0.000008346 -0.000001381 -0.000004484 15 1 -0.000009265 0.000002795 -0.000025492 16 1 0.000309731 0.000180904 0.000294071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309921 RMS 0.000163808 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587913399 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492742 -0.735256 -0.227394 2 6 0 -0.825940 -1.505895 0.635651 3 6 0 2.215278 -0.662071 -0.422939 4 6 0 2.214248 0.665333 -0.423052 5 6 0 -0.828138 1.504701 0.635550 6 6 0 -1.493983 0.733031 -0.227312 7 1 0 2.945705 -1.259778 0.104153 8 1 0 -0.205000 -1.117543 1.431294 9 1 0 -0.852842 -2.585245 0.605408 10 1 0 -2.106107 1.183262 -1.014992 11 1 0 -2.103804 -1.186434 -1.015357 12 1 0 2.943747 1.264261 0.103939 13 1 0 1.477324 1.258332 -0.949853 14 1 0 -0.856867 2.584007 0.605430 15 1 0 -0.206223 1.117310 1.430901 16 1 0 1.479273 -1.256302 -0.949637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713893 3.328912 0.000000 4 C 3.967582 3.883017 1.327404 0.000000 5 C 2.490739 3.010597 3.882999 3.328857 0.000000 6 C 1.468288 2.490739 3.967769 3.714010 1.335424 7 H 4.481613 3.816853 1.081019 2.125800 4.708143 8 H 2.134401 1.081402 3.082755 3.531289 2.810280 9 H 2.127320 1.080108 3.764234 4.585960 4.090132 10 H 2.162693 3.405146 4.736048 4.391368 2.112065 11 H 1.094460 2.112065 4.390943 4.735550 3.405147 12 H 4.877529 4.708187 2.125800 1.081019 3.816744 13 H 3.649333 3.931895 2.123714 1.082693 2.808799 14 H 3.480724 4.090131 4.586136 3.764417 1.080108 15 H 2.799477 2.810281 3.530806 3.082224 1.081403 16 H 3.102579 2.808814 1.082693 2.123714 3.931934 6 7 8 9 10 6 C 0.000000 7 H 4.877703 0.000000 8 H 2.799477 3.421765 0.000000 9 H 3.480724 4.054267 1.804421 0.000000 10 H 1.094461 5.722039 3.859045 4.289291 0.000000 11 H 2.162693 5.172641 3.097789 2.479608 2.369698 12 H 4.481672 2.524039 4.165269 5.429941 5.172968 13 H 3.102688 3.099669 3.760964 4.756216 3.584809 14 H 2.127320 5.430056 3.848175 5.169254 2.479608 15 H 2.134401 4.164788 2.234853 3.848177 3.097790 16 H 3.649582 1.805798 2.919736 3.102099 4.337130 11 12 13 14 15 11 H 0.000000 12 H 5.721582 0.000000 13 H 4.336548 1.805798 0.000000 14 H 4.289292 4.054367 3.102381 0.000000 15 H 3.859045 3.421218 2.919282 1.804422 0.000000 16 H 3.584360 3.099668 2.514635 4.756444 3.760571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889938 2.0707958 1.5471514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6200574651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715712768181E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226389 -0.000000393 0.000045329 2 6 -0.000098866 -0.000000193 -0.000054091 3 6 0.000309380 -0.000001020 0.000011967 4 6 0.000309508 0.000001508 0.000011769 5 6 -0.000098494 0.000000014 -0.000054342 6 6 -0.000227015 0.000000059 0.000045876 7 1 0.000064941 0.000001091 -0.000057765 8 1 0.000001019 -0.000000178 -0.000011858 9 1 -0.000008718 -0.000000047 -0.000004234 10 1 -0.000028890 -0.000000043 0.000011598 11 1 -0.000028685 0.000000002 0.000011420 12 1 0.000064964 -0.000000999 -0.000057796 13 1 -0.000012585 -0.000001204 0.000059146 14 1 -0.000008766 0.000000033 -0.000004186 15 1 0.000001206 0.000000175 -0.000012012 16 1 -0.000012610 0.000001195 0.000059179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309508 RMS 0.000085261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934972 Magnitude of analytic gradient = 0.0005907061 Magnitude of difference = 0.0000087818 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869088414 at pt 91 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44936 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504867 -0.735270 -0.224891 2 6 0 -0.831439 -1.505906 0.633019 3 6 0 2.232049 -0.662052 -0.422640 4 6 0 2.231028 0.665340 -0.422766 5 6 0 -0.833614 1.504702 0.632903 6 6 0 -1.506147 0.733028 -0.224775 7 1 0 2.984597 -1.259769 0.073950 8 1 0 -0.204656 -1.117625 1.424163 9 1 0 -0.858606 -2.585272 0.602970 10 1 0 -2.124405 1.183252 -1.007709 11 1 0 -2.121945 -1.186449 -1.008204 12 1 0 2.982655 1.264309 0.073711 13 1 0 1.472178 1.258234 -0.919313 14 1 0 -0.862666 2.584024 0.603027 15 1 0 -0.205737 1.117390 1.423657 16 1 0 1.474109 -1.256207 -0.919071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742861 3.348353 0.000000 4 C 3.994718 3.899705 1.327391 0.000000 5 C 2.490756 3.010608 3.899651 3.348282 0.000000 6 C 1.468299 2.490756 3.994936 3.743029 1.335437 7 H 4.529866 3.864618 1.081756 2.126178 4.746942 8 H 2.134508 1.081447 3.091240 3.538739 2.810388 9 H 2.127325 1.080126 3.781905 4.600483 4.090159 10 H 2.162721 3.405190 4.767195 4.424951 2.112126 11 H 1.094499 2.112125 4.424381 4.766575 3.405191 12 H 4.921924 4.747024 2.126179 1.081756 3.864504 13 H 3.649531 3.918782 2.124049 1.083484 2.790483 14 H 3.480745 4.090158 4.600681 3.782135 1.080126 15 H 2.799607 2.810390 3.538082 3.090542 1.081449 16 H 3.102831 2.790500 1.083484 2.124049 3.918779 6 7 8 9 10 6 C 0.000000 7 H 4.922119 0.000000 8 H 2.799606 3.466210 0.000000 9 H 3.480745 4.099637 1.804437 0.000000 10 H 1.094500 5.765435 3.859207 4.289325 0.000000 11 H 2.162720 5.220460 3.097926 2.479640 2.369703 12 H 4.529978 2.524079 4.201939 5.463943 5.220930 13 H 3.103006 3.100697 3.734751 4.745781 3.598451 14 H 2.127324 5.464073 3.848304 5.169297 2.479640 15 H 2.134509 4.201288 2.235016 3.848307 3.097929 16 H 3.649799 1.807671 2.885863 3.086193 4.348348 11 12 13 14 15 11 H 0.000000 12 H 5.764868 0.000000 13 H 4.347654 1.807671 0.000000 14 H 4.289326 4.099795 3.086542 0.000000 15 H 3.859207 3.465514 2.885264 1.804440 0.000000 16 H 3.597835 3.100698 2.514441 4.746017 3.734196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996708 2.0441960 1.5307554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4590241513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715159136643E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194871 -0.000015349 0.000054036 2 6 -0.000109392 0.000017503 -0.000058074 3 6 0.000292664 -0.000245498 0.000010281 4 6 0.000292644 0.000245962 0.000010088 5 6 -0.000109050 -0.000018087 -0.000058584 6 6 -0.000195500 0.000015517 0.000054993 7 1 -0.000246566 0.000168083 -0.000254121 8 1 -0.000009330 -0.000002068 -0.000019655 9 1 -0.000008591 0.000001090 -0.000003598 10 1 -0.000016734 -0.000002922 0.000021392 11 1 -0.000016804 0.000002723 0.000020756 12 1 -0.000246442 -0.000168721 -0.000254252 13 1 0.000293062 -0.000161812 0.000250168 14 1 -0.000008617 -0.000001140 -0.000003498 15 1 -0.000009434 0.000002180 -0.000020258 16 1 0.000292961 0.000162537 0.000250325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293062 RMS 0.000149013 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573615525 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504402 -0.735270 -0.225092 2 6 0 -0.831371 -1.505908 0.633094 3 6 0 2.231548 -0.662052 -0.422524 4 6 0 2.230527 0.665339 -0.422650 5 6 0 -0.833547 1.504704 0.632978 6 6 0 -1.505681 0.733029 -0.224977 7 1 0 2.984872 -1.259758 0.071308 8 1 0 -0.205001 -1.117632 1.424539 9 1 0 -0.858507 -2.585275 0.603014 10 1 0 -2.123556 1.183254 -1.008180 11 1 0 -2.121103 -1.186449 -1.008671 12 1 0 2.982931 1.264297 0.071069 13 1 0 1.470925 1.258227 -0.916497 14 1 0 -0.862565 2.584027 0.603070 15 1 0 -0.206089 1.117396 1.424037 16 1 0 1.472856 -1.256201 -0.916255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741879 3.347819 0.000000 4 C 3.993799 3.899247 1.327392 0.000000 5 C 2.490746 3.010613 3.899195 3.347750 0.000000 6 C 1.468300 2.490746 3.994015 3.742045 1.335416 7 H 4.529517 3.865218 1.081027 2.125801 4.747425 8 H 2.134461 1.081427 3.091272 3.538769 2.810389 9 H 2.127312 1.080127 3.781395 4.600066 4.090165 10 H 2.162710 3.405160 4.766033 4.423699 2.112073 11 H 1.094477 2.112073 4.423136 4.765419 3.405161 12 H 4.921599 4.747505 2.125801 1.081027 3.865105 13 H 3.647553 3.916917 2.123683 1.082772 2.787869 14 H 3.480739 4.090164 4.600262 3.781624 1.080127 15 H 2.799574 2.810390 3.538120 3.090582 1.081428 16 H 3.100506 2.787884 1.082772 2.123682 3.916913 6 7 8 9 10 6 C 0.000000 7 H 4.921793 0.000000 8 H 2.799574 3.467957 0.000000 9 H 3.480739 4.100155 1.804425 0.000000 10 H 1.094477 5.764515 3.859152 4.289301 0.000000 11 H 2.162710 5.219455 3.097853 2.479595 2.369705 12 H 4.529628 2.524055 4.203377 5.464321 5.219919 13 H 3.100680 3.099684 3.732812 4.744225 3.596431 14 H 2.127312 5.464451 3.848309 5.169303 2.479595 15 H 2.134462 4.202733 2.235028 3.848311 3.097854 16 H 3.647819 1.805959 2.883352 3.083807 4.346673 11 12 13 14 15 11 H 0.000000 12 H 5.763953 0.000000 13 H 4.345987 1.805958 0.000000 14 H 4.289303 4.100311 3.084154 0.000000 15 H 3.859152 3.467268 2.882760 1.804426 0.000000 16 H 3.595824 3.099684 2.514428 4.744459 3.732262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998010 2.0450762 1.5312293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4712487105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715146569467E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206211 -0.000000342 0.000040623 2 6 -0.000103749 -0.000000143 -0.000040392 3 6 0.000295478 -0.000000998 0.000002682 4 6 0.000295668 0.000001477 0.000002384 5 6 -0.000103284 -0.000000055 -0.000040696 6 6 -0.000207005 0.000000040 0.000041324 7 1 0.000055784 0.000001046 -0.000051673 8 1 -0.000001361 -0.000000159 -0.000009233 9 1 -0.000008987 -0.000000040 -0.000003208 10 1 -0.000025277 -0.000000029 0.000009780 11 1 -0.000025017 -0.000000006 0.000009554 12 1 0.000055815 -0.000000968 -0.000051720 13 1 -0.000005823 -0.000001089 0.000051548 14 1 -0.000009048 0.000000023 -0.000003146 15 1 -0.000001125 0.000000151 -0.000009427 16 1 -0.000005857 0.000001092 0.000051599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295668 RMS 0.000079970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005561482 Magnitude of analytic gradient = 0.0005540494 Magnitude of difference = 0.0000076893 Angle between gradients (degrees)= 0.7635 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854695192 at pt 105 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71036 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516431 -0.735285 -0.222664 2 6 0 -0.837643 -1.505914 0.630996 3 6 0 2.249001 -0.662032 -0.422687 4 6 0 2.247994 0.665348 -0.422835 5 6 0 -0.839786 1.504697 0.630859 6 6 0 -1.517766 0.733026 -0.222500 7 1 0 3.021826 -1.259742 0.041562 8 1 0 -0.206288 -1.117711 1.418551 9 1 0 -0.864967 -2.585297 0.601046 10 1 0 -2.140982 1.183250 -1.001507 11 1 0 -2.138308 -1.186468 -1.002184 12 1 0 3.019911 1.264335 0.041282 13 1 0 1.469065 1.258154 -0.887337 14 1 0 -0.869076 2.584036 0.601154 15 1 0 -0.207175 1.117467 1.417889 16 1 0 1.470968 -1.256123 -0.887052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.771452 3.368940 0.000000 4 C 4.021534 3.917409 1.327381 0.000000 5 C 2.490757 3.010612 3.917305 3.368851 0.000000 6 C 1.468311 2.490757 4.021790 3.771693 1.335424 7 H 4.576095 3.911973 1.081685 2.126136 4.785545 8 H 2.134552 1.081459 3.102619 3.548733 2.810481 9 H 2.127309 1.080144 3.800496 4.615793 4.090180 10 H 2.162738 3.405196 4.797088 4.457151 2.112122 11 H 1.094508 2.112120 4.456381 4.796302 3.405197 12 H 4.964528 4.785683 2.126137 1.081686 3.911858 13 H 3.650859 3.907212 2.123985 1.083472 2.774255 14 H 3.480752 4.090179 4.616017 3.800795 1.080144 15 H 2.799689 2.810484 3.547836 3.101698 1.081462 16 H 3.104390 2.774266 1.083472 2.123986 3.907143 6 7 8 9 10 6 C 0.000000 7 H 4.964751 0.000000 8 H 2.799688 3.512405 0.000000 9 H 3.480752 4.144548 1.804433 0.000000 10 H 1.094510 5.806099 3.859293 4.289328 0.000000 11 H 2.162738 5.265146 3.097965 2.479610 2.369720 12 H 4.576285 2.524077 4.240209 5.497751 5.265814 13 H 3.104662 3.100600 3.710614 4.736570 3.612628 14 H 2.127309 5.497899 3.848422 5.169334 2.479610 15 H 2.134554 4.239321 2.235179 3.848426 3.097969 16 H 3.651147 1.807621 2.854497 3.072089 4.360026 11 12 13 14 15 11 H 0.000000 12 H 5.805384 0.000000 13 H 4.359186 1.807621 0.000000 14 H 4.289329 4.144790 3.072535 0.000000 15 H 3.859294 3.511509 2.853706 1.804436 0.000000 16 H 3.611784 3.100602 2.514277 4.736811 3.709831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094572 2.0177602 1.5145465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3004104884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714644389910E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175802 -0.000011543 0.000045504 2 6 -0.000108977 0.000013265 -0.000042192 3 6 0.000274477 -0.000218832 0.000001666 4 6 0.000274680 0.000219288 0.000001396 5 6 -0.000108538 -0.000013958 -0.000042835 6 6 -0.000176622 0.000011845 0.000046743 7 1 -0.000229177 0.000149613 -0.000214553 8 1 -0.000009109 -0.000001476 -0.000014614 9 1 -0.000008624 0.000000844 -0.000002685 10 1 -0.000015133 -0.000002237 0.000016934 11 1 -0.000015201 0.000002001 0.000016135 12 1 -0.000229167 -0.000150331 -0.000214755 13 1 0.000272528 -0.000144021 0.000210472 14 1 -0.000008661 -0.000000901 -0.000002555 15 1 -0.000009217 0.000001613 -0.000015367 16 1 0.000272544 0.000144828 0.000210705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274680 RMS 0.000134163 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 = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.542798414 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516022 -0.735285 -0.222847 2 6 0 -0.837572 -1.505917 0.631053 3 6 0 2.248548 -0.662033 -0.422571 4 6 0 2.247540 0.665348 -0.422718 5 6 0 -0.839715 1.504701 0.630917 6 6 0 -1.517355 0.733026 -0.222684 7 1 0 3.022068 -1.259732 0.039015 8 1 0 -0.206572 -1.117719 1.418874 9 1 0 -0.864867 -2.585301 0.601073 10 1 0 -2.140242 1.183251 -1.001930 11 1 0 -2.137577 -1.186468 -1.002601 12 1 0 3.020153 1.264323 0.038735 13 1 0 1.467938 1.258150 -0.884608 14 1 0 -0.868975 2.584040 0.601180 15 1 0 -0.207467 1.117475 1.418217 16 1 0 1.469842 -1.256119 -0.884323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 3.770575 3.368441 0.000000 4 C 4.020712 3.916981 1.327381 0.000000 5 C 2.490751 3.010618 3.916879 3.368354 0.000000 6 C 1.468312 2.490750 4.020966 3.770813 1.335407 7 H 4.575793 3.912536 1.081036 2.125800 4.786002 8 H 2.134518 1.081444 3.102609 3.548726 2.810487 9 H 2.127300 1.080145 3.800021 4.615403 4.090188 10 H 2.162730 3.405173 4.796061 4.456045 2.112081 11 H 1.094492 2.112081 4.455284 4.795283 3.405175 12 H 4.964246 4.786137 2.125800 1.081036 3.912422 13 H 3.649073 3.905467 2.123660 1.082837 2.771799 14 H 3.480748 4.090186 4.615625 3.800317 1.080145 15 H 2.799666 2.810488 3.547838 3.101697 1.081445 16 H 3.102290 2.771808 1.082837 2.123660 3.905398 6 7 8 9 10 6 C 0.000000 7 H 4.964467 0.000000 8 H 2.799666 3.514014 0.000000 9 H 3.480748 4.145034 1.804424 0.000000 10 H 1.094492 5.805271 3.859253 4.289310 0.000000 11 H 2.162730 5.264244 3.097911 2.479575 2.369721 12 H 4.575980 2.524056 4.241540 5.498110 5.264905 13 H 3.102560 3.099699 3.708743 4.735118 3.610864 14 H 2.127299 5.498257 3.848431 5.169342 2.479574 15 H 2.134518 4.240662 2.235195 3.848435 3.097911 16 H 3.649358 1.806093 2.852058 3.069852 4.358562 11 12 13 14 15 11 H 0.000000 12 H 5.804562 0.000000 13 H 4.357731 1.806093 0.000000 14 H 4.289312 4.145275 3.070295 0.000000 15 H 3.859254 3.513128 2.851277 1.804426 0.000000 16 H 3.610030 3.099698 2.514270 4.735357 3.707966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095908 2.0185422 1.5149665 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3114275597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714634325407E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184546 -0.000000291 0.000035277 2 6 -0.000105588 -0.000000080 -0.000027893 3 6 0.000277161 -0.000000908 -0.000004841 4 6 0.000277436 0.000001381 -0.000005275 5 6 -0.000104982 -0.000000142 -0.000028278 6 6 -0.000185581 0.000000021 0.000036198 7 1 0.000047643 0.000000950 -0.000045605 8 1 -0.000003330 -0.000000136 -0.000006786 9 1 -0.000009021 -0.000000030 -0.000002261 10 1 -0.000021699 -0.000000015 0.000007985 11 1 -0.000021360 -0.000000013 0.000007692 12 1 0.000047689 -0.000000885 -0.000045674 13 1 -0.000000826 -0.000000946 0.000044302 14 1 -0.000009099 0.000000012 -0.000002178 15 1 -0.000003023 0.000000121 -0.000007038 16 1 -0.000000874 0.000000962 0.000044375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277436 RMS 0.000073969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005139423 Magnitude of analytic gradient = 0.0005124739 Magnitude of difference = 0.0000065080 Angle between gradients (degrees)= 0.7078 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847946915 at pt 105 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97140 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527855 -0.735300 -0.220544 2 6 0 -0.844555 -1.505918 0.629498 3 6 0 2.266529 -0.662012 -0.423160 4 6 0 2.265544 0.665360 -0.423342 5 6 0 -0.846649 1.504686 0.629331 6 6 0 -1.529271 0.733023 -0.220308 7 1 0 3.057327 -1.259713 0.009643 8 1 0 -0.209456 -1.117794 1.414083 9 1 0 -0.871962 -2.585317 0.599581 10 1 0 -2.156700 1.183253 -0.995936 11 1 0 -2.153711 -1.186490 -0.996882 12 1 0 3.055455 1.264354 0.009297 13 1 0 1.468809 1.258099 -0.856660 14 1 0 -0.876143 2.584040 0.599766 15 1 0 -0.210056 1.117535 1.413190 16 1 0 1.470668 -1.256054 -0.856306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 3.800497 3.391034 0.000000 4 C 4.048808 3.936449 1.327372 0.000000 5 C 2.490756 3.010605 3.936267 3.390920 0.000000 6 C 1.468323 2.490755 4.049120 3.800845 1.335411 7 H 4.620811 3.958475 1.081631 2.126099 4.823583 8 H 2.134592 1.081464 3.116681 3.561094 2.810561 9 H 2.127291 1.080162 3.820370 4.632193 4.090190 10 H 2.162759 3.405202 4.826804 4.489134 2.112119 11 H 1.094518 2.112116 4.488069 4.825776 3.405203 12 H 5.005813 4.823808 2.126101 1.081632 3.958361 13 H 3.654897 3.898731 2.123937 1.083463 2.762304 14 H 3.480755 4.090188 4.632453 3.820770 1.080161 15 H 2.799764 2.810564 3.559838 3.115431 1.081468 16 H 3.109103 2.762300 1.083465 2.123939 3.898559 6 7 8 9 10 6 C 0.000000 7 H 5.006072 0.000000 8 H 2.799763 3.558717 0.000000 9 H 3.480755 4.188624 1.804426 0.000000 10 H 1.094519 5.845114 3.859374 4.289330 0.000000 11 H 2.162758 5.307860 3.097999 2.479575 2.369745 12 H 4.621119 2.524067 4.278748 5.531094 5.308826 13 H 3.109523 3.100524 3.690218 4.729872 3.628955 14 H 2.127290 5.531263 3.848527 5.169359 2.479576 15 H 2.134595 4.277505 2.235329 3.848531 3.098005 16 H 3.655210 1.807586 2.827826 3.061775 4.373502 11 12 13 14 15 11 H 0.000000 12 H 5.844180 0.000000 13 H 4.372451 1.807585 0.000000 14 H 4.289331 4.188996 3.062367 0.000000 15 H 3.859375 3.557531 2.826758 1.804430 0.000000 16 H 3.627772 3.100527 2.514154 4.730115 3.689088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181896 1.9908092 1.4981522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1327057307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714183027313E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155787 -0.000008080 0.000036879 2 6 -0.000105389 0.000009391 -0.000028456 3 6 0.000252021 -0.000197402 -0.000004626 4 6 0.000252536 0.000197856 -0.000005010 5 6 -0.000104789 -0.000010231 -0.000029298 6 6 -0.000156901 0.000008551 0.000038529 7 1 -0.000214965 0.000134663 -0.000182414 8 1 -0.000008609 -0.000000970 -0.000010195 9 1 -0.000008390 0.000000615 -0.000001901 10 1 -0.000013512 -0.000001644 0.000012933 11 1 -0.000013563 0.000001359 0.000011906 12 1 -0.000215110 -0.000135528 -0.000182715 13 1 0.000254717 -0.000129816 0.000178456 14 1 -0.000008445 -0.000000680 -0.000001729 15 1 -0.000008708 0.000001139 -0.000011156 16 1 0.000254895 0.000130776 0.000178795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254895 RMS 0.000121256 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579999731 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527491 -0.735299 -0.220711 2 6 0 -0.844482 -1.505922 0.629542 3 6 0 2.266117 -0.662013 -0.423045 4 6 0 2.265132 0.665359 -0.423227 5 6 0 -0.846578 1.504690 0.629377 6 6 0 -1.528904 0.733023 -0.220477 7 1 0 3.057524 -1.259705 0.007187 8 1 0 -0.209690 -1.117803 1.414365 9 1 0 -0.871864 -2.585322 0.599596 10 1 0 -2.156047 1.183254 -0.996319 11 1 0 -2.153070 -1.186489 -0.997257 12 1 0 3.055651 1.264343 0.006841 13 1 0 1.467807 1.258099 -0.854023 14 1 0 -0.876042 2.584045 0.599779 15 1 0 -0.210302 1.117545 1.413480 16 1 0 1.469667 -1.256052 -0.853669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.799707 3.390567 0.000000 4 C 4.048067 3.936049 1.327373 0.000000 5 C 2.490752 3.010613 3.935869 3.390456 0.000000 6 C 1.468324 2.490752 4.048376 3.800052 1.335399 7 H 4.620531 3.958989 1.081046 2.125797 4.824004 8 H 2.134569 1.081454 3.116640 3.561061 2.810571 9 H 2.127283 1.080162 3.819926 4.631829 4.090199 10 H 2.162752 3.405186 4.825886 4.488147 2.112088 11 H 1.094507 2.112088 4.487093 4.824869 3.405188 12 H 5.005551 4.824226 2.125797 1.081046 3.958877 13 H 3.653290 3.897108 2.123645 1.082891 2.760011 14 H 3.480753 4.090197 4.632086 3.820323 1.080162 15 H 2.799750 2.810573 3.559817 3.115403 1.081456 16 H 3.107213 2.760006 1.082891 2.123644 3.896936 6 7 8 9 10 6 C 0.000000 7 H 5.005809 0.000000 8 H 2.799750 3.560193 0.000000 9 H 3.480753 4.189069 1.804420 0.000000 10 H 1.094507 5.844347 3.859348 4.289316 0.000000 11 H 2.162752 5.307029 3.097962 2.479549 2.369745 12 H 4.620836 2.524049 4.279977 5.531424 5.307984 13 H 3.107630 3.099713 3.688427 4.728525 3.627418 14 H 2.127283 5.531593 3.848540 5.169368 2.479548 15 H 2.134569 4.278745 2.235348 3.848544 3.097963 16 H 3.653598 1.806205 2.825479 3.059691 4.372226 11 12 13 14 15 11 H 0.000000 12 H 5.843421 0.000000 13 H 4.371187 1.806205 0.000000 14 H 4.289319 4.189439 3.060279 0.000000 15 H 3.859349 3.559021 2.824425 1.804423 0.000000 16 H 3.626248 3.099712 2.514151 4.728764 3.687305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183191 1.9915079 1.4985275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1426810075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174722752E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162107 -0.000000244 0.000029574 2 6 -0.000104024 -0.000000038 -0.000017360 3 6 0.000254725 -0.000000818 -0.000010073 4 6 0.000255124 0.000001293 -0.000010701 5 6 -0.000103197 -0.000000216 -0.000017873 6 6 -0.000163500 0.000000006 0.000030821 7 1 0.000040534 0.000000859 -0.000040201 8 1 -0.000004799 -0.000000116 -0.000004644 9 1 -0.000008785 -0.000000023 -0.000001466 10 1 -0.000018302 -0.000000005 0.000006327 11 1 -0.000017845 -0.000000016 0.000005930 12 1 0.000040600 -0.000000808 -0.000040302 13 1 0.000002458 -0.000000827 0.000038100 14 1 -0.000008889 0.000000002 -0.000001352 15 1 -0.000004383 0.000000094 -0.000004984 16 1 0.000002389 0.000000857 0.000038205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255124 RMS 0.000067323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004674610 Magnitude of analytic gradient = 0.0004664263 Magnitude of difference = 0.0000056020 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860316637 at pt 121 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23250 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539036 -0.735314 -0.218580 2 6 0 -0.852094 -1.505920 0.628513 3 6 0 2.284458 -0.661991 -0.424000 4 6 0 2.283510 0.665374 -0.424239 5 6 0 -0.854113 1.504668 0.628300 6 6 0 -1.540578 0.733020 -0.218232 7 1 0 3.091354 -1.259684 -0.022084 8 1 0 -0.214101 -1.117876 1.410787 9 1 0 -0.879502 -2.585335 0.598556 10 1 0 -2.171504 1.183262 -0.991025 11 1 0 -2.168024 -1.186512 -0.992391 12 1 0 3.089551 1.264367 -0.022537 13 1 0 1.470813 1.258068 -0.826898 14 1 0 -0.883794 2.584037 0.598862 15 1 0 -0.214254 1.117593 1.409535 16 1 0 1.472600 -1.255992 -0.826431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.829711 3.414375 0.000000 4 C 4.076283 3.956617 1.327365 0.000000 5 C 2.490752 3.010589 3.956308 3.414225 0.000000 6 C 1.468335 2.490751 4.076677 3.830230 1.335400 7 H 4.664127 4.004333 1.081598 2.126073 4.861208 8 H 2.134630 1.081464 3.133221 3.575662 2.810630 9 H 2.127269 1.080178 3.841291 4.649502 4.090190 10 H 2.162780 3.405209 4.856138 4.520687 2.112117 11 H 1.094527 2.112114 4.519159 4.854734 3.405210 12 H 5.045887 4.861575 2.126076 1.081599 4.004225 13 H 3.660985 3.892781 2.123905 1.083465 2.753850 14 H 3.480753 4.090187 4.649813 3.841850 1.080178 15 H 2.799834 2.810633 3.573840 3.131462 1.081469 16 H 3.116174 2.753820 1.083468 2.123907 3.892439 6 7 8 9 10 6 C 0.000000 7 H 5.046200 0.000000 8 H 2.799833 3.605448 0.000000 9 H 3.480754 4.232049 1.804415 0.000000 10 H 1.094529 5.882559 3.859451 4.289331 0.000000 11 H 2.162780 5.348636 3.098030 2.479537 2.369777 12 H 4.664624 2.524052 4.317825 5.564112 5.350070 13 H 3.116829 3.100476 3.673047 4.725213 3.646780 14 H 2.127268 5.564311 3.848620 5.169374 2.479538 15 H 2.134633 4.316019 2.235470 3.848626 3.098037 16 H 3.661327 1.807582 2.805206 3.054526 4.388228 11 12 13 14 15 11 H 0.000000 12 H 5.881286 0.000000 13 H 4.386855 1.807581 0.000000 14 H 4.289333 4.232627 3.055349 0.000000 15 H 3.859452 3.603817 2.803714 1.804420 0.000000 16 H 3.645067 3.100481 2.514060 4.725449 3.671366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258892 1.9636611 1.4817327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9583458964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713773158488E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135327 -0.000005103 0.000028515 2 6 -0.000099181 0.000006030 -0.000017130 3 6 0.000226419 -0.000182930 -0.000008587 4 6 0.000227412 0.000183398 -0.000009148 5 6 -0.000098305 -0.000007078 -0.000018285 6 6 -0.000136924 0.000005791 0.000030799 7 1 -0.000207231 0.000124447 -0.000158066 8 1 -0.000007945 -0.000000555 -0.000006456 9 1 -0.000007920 0.000000412 -0.000001271 10 1 -0.000011869 -0.000001167 0.000009545 11 1 -0.000011868 0.000000817 0.000008183 12 1 -0.000207616 -0.000125585 -0.000158518 13 1 0.000242966 -0.000120231 0.000154336 14 1 -0.000008004 -0.000000488 -0.000001037 15 1 -0.000008003 0.000000765 -0.000007716 16 1 0.000243396 0.000121477 0.000154836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243396 RMS 0.000111134 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575338532 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538699 -0.735314 -0.218738 2 6 0 -0.852017 -1.505925 0.628550 3 6 0 2.284067 -0.661991 -0.423886 4 6 0 2.283118 0.665374 -0.424125 5 6 0 -0.854039 1.504673 0.628339 6 6 0 -1.540236 0.733021 -0.218394 7 1 0 3.091499 -1.259678 -0.024501 8 1 0 -0.214301 -1.117887 1.411045 9 1 0 -0.879405 -2.585340 0.598565 10 1 0 -2.170900 1.183261 -0.991389 11 1 0 -2.167438 -1.186511 -0.992742 12 1 0 3.089695 1.264357 -0.024955 13 1 0 1.469902 1.258069 -0.824298 14 1 0 -0.883692 2.584043 0.598868 15 1 0 -0.214471 1.117604 1.409805 16 1 0 1.471690 -1.255990 -0.823832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828968 3.413923 0.000000 4 C 4.075585 3.956228 1.327366 0.000000 5 C 2.490751 3.010599 3.955923 3.413775 0.000000 6 C 1.468335 2.490750 4.075976 3.829483 1.335391 7 H 4.663841 4.004801 1.081057 2.125795 4.861595 8 H 2.134615 1.081458 3.133155 3.575608 2.810643 9 H 2.127264 1.080179 3.840863 4.649149 4.090201 10 H 2.162775 3.405199 4.855280 4.519765 2.112095 11 H 1.094521 2.112095 4.518254 4.853891 3.405201 12 H 5.045618 4.861957 2.125794 1.081057 4.004695 13 H 3.659502 3.891239 2.123635 1.082934 2.751668 14 H 3.480753 4.090198 4.649458 3.841418 1.080179 15 H 2.799827 2.810646 3.573804 3.131416 1.081461 16 H 3.114431 2.751635 1.082934 2.123634 3.890897 6 7 8 9 10 6 C 0.000000 7 H 5.045930 0.000000 8 H 2.799827 3.606828 0.000000 9 H 3.480753 4.232454 1.804412 0.000000 10 H 1.094521 5.881808 3.859436 4.289321 0.000000 11 H 2.162776 5.347828 3.098006 2.479519 2.369776 12 H 4.664332 2.524036 4.318979 5.564414 5.349246 13 H 3.115081 3.099726 3.671303 4.723937 3.645402 14 H 2.127263 5.564613 3.848636 5.169385 2.479518 15 H 2.134616 4.317191 2.235492 3.848642 3.098008 16 H 3.659838 1.806301 2.802911 3.052545 4.387082 11 12 13 14 15 11 H 0.000000 12 H 5.880546 0.000000 13 H 4.385726 1.806300 0.000000 14 H 4.289324 4.233028 3.053361 0.000000 15 H 3.859438 3.605217 2.801439 1.804416 0.000000 16 H 3.643709 3.099725 2.514060 4.724167 3.669635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260096 1.9643102 1.4820830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9676554806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765910053E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139538 -0.000000207 0.000023740 2 6 -0.000099622 -0.000000037 -0.000008807 3 6 0.000229330 -0.000000781 -0.000013202 4 6 0.000229927 0.000001279 -0.000014119 5 6 -0.000098439 -0.000000266 -0.000009528 6 6 -0.000141500 -0.000000003 0.000025501 7 1 0.000034242 0.000000815 -0.000035606 8 1 -0.000005827 -0.000000103 -0.000002811 9 1 -0.000008316 -0.000000020 -0.000000833 10 1 -0.000015168 0.000000002 0.000004858 11 1 -0.000014522 -0.000000015 0.000004298 12 1 0.000034339 -0.000000780 -0.000035755 13 1 0.000004446 -0.000000763 0.000033035 14 1 -0.000008461 -0.000000005 -0.000000672 15 1 -0.000005237 0.000000072 -0.000003289 16 1 0.000004346 0.000000814 0.000033189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229927 RMS 0.000060236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004181206 Magnitude of analytic gradient = 0.0004173269 Magnitude of difference = 0.0000051527 Angle between gradients (degrees)= 0.6983 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867713611 at pt 140 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49365 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49365 2 -0.04144 -11.23250 3 -0.04140 -10.97140 4 -0.04135 -10.71036 5 -0.04129 -10.44936 6 -0.04123 -10.18835 7 -0.04116 -9.92728 8 -0.04109 -9.66613 9 -0.04101 -9.40492 10 -0.04094 -9.14369 11 -0.04086 -8.88248 12 -0.04078 -8.62133 13 -0.04069 -8.36021 14 -0.04060 -8.09911 15 -0.04049 -7.83798 16 -0.04037 -7.57682 17 -0.04024 -7.31562 18 -0.04008 -7.05438 19 -0.03989 -6.79312 20 -0.03967 -6.53185 21 -0.03941 -6.27056 22 -0.03910 -6.00927 23 -0.03874 -5.74797 24 -0.03832 -5.48668 25 -0.03782 -5.22538 26 -0.03724 -4.96409 27 -0.03657 -4.70280 28 -0.03578 -4.44150 29 -0.03487 -4.18021 30 -0.03381 -3.91891 31 -0.03260 -3.65760 32 -0.03122 -3.39630 33 -0.02965 -3.13499 34 -0.02788 -2.87368 35 -0.02589 -2.61236 36 -0.02368 -2.35106 37 -0.02124 -2.08975 38 -0.01857 -1.82846 39 -0.01569 -1.56718 40 -0.01263 -1.30592 41 -0.00945 -1.04468 42 -0.00627 -0.78348 43 -0.00331 -0.52230 44 -0.00098 -0.26114 45 0.00000 0.00000 46 -0.00132 0.26128 47 -0.00558 0.52255 48 -0.01251 0.78382 49 -0.02129 1.04509 50 -0.03117 1.30635 51 -0.04161 1.56761 52 -0.05225 1.82888 53 -0.06277 2.09016 54 -0.07292 2.35144 55 -0.08246 2.61273 56 -0.09111 2.87402 57 -0.09860 3.13529 58 -0.10462 3.39652 59 -0.10887 3.65745 60 -0.11120 3.91535 61 -0.11226 4.16574 62 -0.11300 4.42637 63 -0.11358 4.68765 64 -0.11401 4.94896 65 -0.11432 5.21029 66 -0.11452 5.47162 67 -0.11462 5.73298 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538699 -0.735314 -0.218738 2 6 0 -0.852017 -1.505925 0.628550 3 6 0 2.284067 -0.661991 -0.423886 4 6 0 2.283118 0.665374 -0.424125 5 6 0 -0.854039 1.504673 0.628339 6 6 0 -1.540236 0.733021 -0.218394 7 1 0 3.091499 -1.259678 -0.024501 8 1 0 -0.214301 -1.117887 1.411045 9 1 0 -0.879405 -2.585340 0.598565 10 1 0 -2.170900 1.183261 -0.991389 11 1 0 -2.167438 -1.186511 -0.992742 12 1 0 3.089695 1.264357 -0.024955 13 1 0 1.469902 1.258069 -0.824298 14 1 0 -0.883692 2.584043 0.598868 15 1 0 -0.214471 1.117604 1.409805 16 1 0 1.471690 -1.255990 -0.823832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828968 3.413923 0.000000 4 C 4.075585 3.956228 1.327366 0.000000 5 C 2.490751 3.010599 3.955923 3.413775 0.000000 6 C 1.468335 2.490750 4.075976 3.829483 1.335391 7 H 4.663841 4.004801 1.081057 2.125795 4.861595 8 H 2.134615 1.081458 3.133155 3.575608 2.810643 9 H 2.127264 1.080179 3.840863 4.649149 4.090201 10 H 2.162775 3.405199 4.855280 4.519765 2.112095 11 H 1.094521 2.112095 4.518254 4.853891 3.405201 12 H 5.045618 4.861957 2.125794 1.081057 4.004695 13 H 3.659502 3.891239 2.123635 1.082934 2.751668 14 H 3.480753 4.090198 4.649458 3.841418 1.080179 15 H 2.799827 2.810646 3.573804 3.131416 1.081461 16 H 3.114431 2.751635 1.082934 2.123634 3.890897 6 7 8 9 10 6 C 0.000000 7 H 5.045930 0.000000 8 H 2.799827 3.606828 0.000000 9 H 3.480753 4.232454 1.804412 0.000000 10 H 1.094521 5.881808 3.859436 4.289321 0.000000 11 H 2.162776 5.347828 3.098006 2.479519 2.369776 12 H 4.664332 2.524036 4.318979 5.564414 5.349246 13 H 3.115081 3.099726 3.671303 4.723937 3.645402 14 H 2.127263 5.564613 3.848636 5.169385 2.479518 15 H 2.134616 4.317191 2.235492 3.848642 3.098008 16 H 3.659838 1.806301 2.802911 3.052545 4.387082 11 12 13 14 15 11 H 0.000000 12 H 5.880546 0.000000 13 H 4.385726 1.806300 0.000000 14 H 4.289324 4.233028 3.053361 0.000000 15 H 3.859438 3.605217 2.801439 1.804416 0.000000 16 H 3.643709 3.099725 2.514060 4.724167 3.669635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260096 1.9643102 1.4820830 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288587 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859953 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845157 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851813 0.000000 0.000000 0.000000 14 H 0.000000 0.852576 0.000000 0.000000 15 H 0.000000 0.000000 0.845149 0.000000 16 H 0.000000 0.000000 0.000000 0.851815 Mulliken charges: 1 1 C -0.114547 2 C -0.324441 3 C -0.288572 4 C -0.288587 5 C -0.324448 6 C -0.114547 7 H 0.140047 8 H 0.154843 9 H 0.147423 10 H 0.137067 11 H 0.137067 12 H 0.140048 13 H 0.148187 14 H 0.147424 15 H 0.154851 16 H 0.148185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022520 2 C -0.022175 3 C -0.000340 4 C -0.000352 5 C -0.022173 6 C 0.022520 APT charges: 1 1 C -0.114547 2 C -0.324441 3 C -0.288572 4 C -0.288587 5 C -0.324448 6 C -0.114547 7 H 0.140047 8 H 0.154843 9 H 0.147423 10 H 0.137067 11 H 0.137067 12 H 0.140048 13 H 0.148187 14 H 0.147424 15 H 0.154851 16 H 0.148185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022520 2 C -0.022175 3 C -0.000340 4 C -0.000352 5 C -0.022173 6 C 0.022520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329676554806D+02 E-N=-2.239834017948D+02 KE=-2.079570504422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 -0.021 52.733 15.583 0.007 24.008 This type of calculation cannot be archived. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:54:40 2018.