Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10400. 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 13-Oct-2016 ****************************************** %chk=H:\TS CompLab\131016\IRC with PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45571 -0.69256 -0.2539 C 1.45729 0.68921 -0.25416 H 1.98237 -1.2491 0.51117 H 1.29146 -1.24483 -1.17129 H 1.29418 1.24147 -1.17177 H 1.98557 1.24483 0.51047 C -0.38149 -1.40992 0.50957 H -0.26919 -2.48046 0.4006 H -0.06528 -1.0404 1.48008 C -1.2612 -0.70399 -0.2851 H -1.84812 -1.22045 -1.04417 C -1.25934 0.70712 -0.285 C -0.37775 1.41059 0.50982 H -1.84485 1.22525 -1.04401 H -0.26268 2.48087 0.40112 H -0.06269 1.04007 1.48034 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 1.455705 -0.692558 -0.253895 2 6 0 1.457285 0.689206 -0.254158 3 1 0 1.982370 -1.249101 0.511166 4 1 0 1.291459 -1.244827 -1.171290 5 1 0 1.294178 1.241471 -1.171770 6 1 0 1.985570 1.244834 0.510469 7 6 0 -0.381494 -1.409917 0.509573 8 1 0 -0.269189 -2.480458 0.400601 9 1 0 -0.065278 -1.040401 1.480076 10 6 0 -1.261201 -0.703986 -0.285103 11 1 0 -1.848116 -1.220445 -1.044171 12 6 0 -1.259339 0.707121 -0.284996 13 6 0 -0.377753 1.410589 0.509823 14 1 0 -1.844846 1.225253 -1.044005 15 1 0 -0.262680 2.480870 0.401124 16 1 0 -0.062687 1.040073 1.480341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 H 1.082790 2.149062 0.000000 4 H 1.083324 2.146884 1.818800 0.000000 5 H 2.146871 1.083334 3.083639 2.486300 0.000000 6 H 2.149069 1.082803 2.493937 3.083588 1.818780 7 C 2.114897 2.893218 2.369328 2.377252 3.558743 8 H 2.569088 3.668268 2.568654 2.536385 4.332346 9 H 2.332604 2.883974 2.274908 2.985342 3.753312 10 C 2.717109 3.054850 3.384073 2.755705 3.331808 11 H 3.437795 3.898277 4.134310 3.142242 3.993911 12 C 3.054756 2.716858 3.869025 3.331995 2.755421 13 C 2.892760 2.114574 3.555859 3.558601 2.377332 14 H 3.898193 3.437335 4.815451 3.994234 3.141665 15 H 3.667771 2.568605 4.354887 4.332280 2.536516 16 H 2.883591 2.332790 3.218987 3.753082 2.985856 6 7 8 9 10 6 H 0.000000 7 C 3.556782 0.000000 8 H 4.355894 1.081917 0.000000 9 H 3.220002 1.085546 1.811245 0.000000 10 C 3.869413 1.379758 2.147121 2.158533 0.000000 11 H 4.815771 2.144994 2.483548 3.095602 1.089671 12 C 3.383982 2.425655 3.407506 2.755920 1.411108 13 C 2.369129 2.820508 3.894093 2.654502 2.425658 14 H 4.133867 3.391036 4.278069 3.830279 2.153726 15 H 2.567950 3.894111 4.961332 3.688151 3.407530 16 H 2.275508 2.654521 3.688173 2.080476 2.755897 11 12 13 14 15 11 H 0.000000 12 C 2.153721 0.000000 13 C 3.391048 1.379782 0.000000 14 H 2.445700 1.089667 2.145016 0.000000 15 H 4.278109 2.147155 1.081924 2.483590 0.000000 16 H 3.830256 2.158529 1.085566 3.095594 1.811243 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): 4.3992120 3.8660959 2.4555978 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 144.0467799483 Hartrees. Integral buffers will 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) = 0.112860189398 A.U. after 16 cycles NFock= 15 Conv=0.25D-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=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-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 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280317 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862555 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850787 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153939 13 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268405 0.000000 0.000000 0.000000 14 H 0.000000 0.862494 0.000000 0.000000 15 H 0.000000 0.000000 0.865343 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280345 2 C -0.280317 3 H 0.137445 4 H 0.143864 5 H 0.143855 6 H 0.137454 7 C -0.268496 8 H 0.134665 9 H 0.149213 10 C -0.153861 11 H 0.137500 12 C -0.153939 13 C -0.268405 14 H 0.137506 15 H 0.134657 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 2 C 0.000992 7 C 0.015382 10 C -0.016361 12 C -0.016432 13 C 0.015454 APT charges: 1 1 C -0.280345 2 C -0.280317 3 H 0.137445 4 H 0.143864 5 H 0.143855 6 H 0.137454 7 C -0.268496 8 H 0.134665 9 H 0.149213 10 C -0.153861 11 H 0.137500 12 C -0.153939 13 C -0.268405 14 H 0.137506 15 H 0.134657 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 2 C 0.000992 7 C 0.015382 10 C -0.016361 12 C -0.016432 13 C 0.015454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440467799483D+02 E-N=-2.461435347639D+02 KE=-2.102705296307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 0.009 60.150 7.644 -0.011 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004094 0.000014274 -0.000008782 2 6 -0.000001810 -0.000020911 0.000002407 3 1 0.000006417 -0.000000893 -0.000004289 4 1 0.000001204 -0.000001089 0.000000204 5 1 0.000002828 0.000000233 0.000000071 6 1 -0.000001114 -0.000001050 -0.000000765 7 6 -0.000008279 0.000005067 -0.000001420 8 1 0.000001496 0.000000377 -0.000000273 9 1 -0.000008102 -0.000000680 0.000008306 10 6 0.000009843 -0.000005726 0.000001312 11 1 -0.000000190 -0.000000357 0.000000501 12 6 0.000011213 0.000010273 0.000008094 13 6 -0.000010228 -0.000000743 -0.000004515 14 1 -0.000001087 0.000000658 0.000001544 15 1 -0.000004564 0.000000269 -0.000000870 16 1 -0.000001721 0.000000297 -0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020911 RMS 0.000005840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 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 1.498505 -0.685308 -0.256116 2 6 0 1.500074 0.681853 -0.256386 3 1 0 1.998752 -1.251787 0.519786 4 1 0 1.308033 -1.247510 -1.162765 5 1 0 1.310779 1.244111 -1.163255 6 1 0 2.001944 1.247490 0.519097 7 6 0 -0.372159 -1.414792 0.518364 8 1 0 -0.247778 -2.483676 0.408322 9 1 0 -0.025326 -1.036554 1.475340 10 6 0 -1.232958 -0.709865 -0.278588 11 1 0 -1.816257 -1.217833 -1.046585 12 6 0 -1.231079 0.712929 -0.278480 13 6 0 -0.368412 1.415439 0.518621 14 1 0 -1.812988 1.222562 -1.046423 15 1 0 -0.241244 2.484027 0.408839 16 1 0 -0.022756 1.036125 1.475617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367162 0.000000 3 H 1.083129 2.142449 0.000000 4 H 1.083680 2.140291 1.818815 0.000000 5 H 2.140281 1.083687 3.087951 2.491623 0.000000 6 H 2.142455 1.083141 2.499279 3.087912 1.818799 7 C 2.152058 2.915718 2.376509 2.382692 3.567898 8 H 2.593281 3.676601 2.564541 2.533173 4.335361 9 H 2.333104 2.877263 2.248622 2.963435 3.734809 10 C 2.731666 3.067056 3.372689 2.743622 3.327350 11 H 3.449069 3.902726 4.124193 3.126590 3.981600 12 C 3.066953 2.731419 3.863826 3.327518 2.743361 13 C 2.915259 2.151749 3.566169 3.567748 2.382802 14 H 3.902633 3.448608 4.806743 3.981904 3.126025 15 H 3.676082 2.592787 4.357315 4.335270 2.533308 16 H 2.876885 2.333314 3.199164 3.734574 2.963987 6 7 8 9 10 6 H 0.000000 7 C 3.567087 0.000000 8 H 4.358339 1.081708 0.000000 9 H 3.200169 1.085891 1.811677 0.000000 10 C 3.864212 1.368586 2.142155 2.154383 0.000000 11 H 4.807061 2.138522 2.485808 3.098451 1.089995 12 C 3.372585 2.428971 3.414215 2.755071 1.422796 13 C 2.376299 2.830233 3.902539 2.654296 2.428971 14 H 4.123734 3.388242 4.278126 3.828659 2.158768 15 H 2.563801 3.902553 4.967707 3.684907 3.414235 16 H 2.249226 2.654319 3.684936 2.072681 2.755051 11 12 13 14 15 11 H 0.000000 12 C 2.158764 0.000000 13 C 3.388251 1.368607 0.000000 14 H 2.440397 1.089991 2.138543 0.000000 15 H 4.278165 2.142188 1.081714 2.485852 0.000000 16 H 3.828639 2.154381 1.085908 3.098447 1.811677 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): 4.3834229 3.8274378 2.4373561 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 143.9255717065 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.049995 -0.000062 0.007907 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) = 0.111877829886 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=1.23D-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 0.010450348 0.002410277 -0.004166704 2 6 0.010443009 -0.002441132 -0.004160908 3 1 -0.000447751 -0.000021036 0.000054359 4 1 -0.000361432 -0.000022323 0.000290923 5 1 -0.000358752 0.000022481 0.000290036 6 1 -0.000456119 0.000020617 0.000058025 7 6 -0.010093463 -0.003789649 0.003819086 8 1 -0.000421574 -0.000211632 0.000280185 9 1 0.000489181 0.000062332 -0.000612358 10 6 0.000151458 -0.002568863 0.000622559 11 1 0.000233375 0.000162701 -0.000292375 12 6 0.000160620 0.002572747 0.000630142 13 6 -0.010090111 0.003817756 0.003820755 14 1 0.000232500 -0.000162967 -0.000291578 15 1 -0.000426210 0.000212820 0.000279288 16 1 0.000494920 -0.000064129 -0.000621435 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450348 RMS 0.003365281 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 = 0.000023874 at pt 19 Maximum DWI gradient std dev = 0.034068842 at pt 21 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 1.515828 -0.680299 -0.263001 2 6 0 1.517379 0.676785 -0.263259 3 1 0 1.992278 -1.253867 0.522314 4 1 0 1.301337 -1.249576 -1.159597 5 1 0 1.304130 1.246188 -1.160076 6 1 0 1.995361 1.249562 0.521714 7 6 0 -0.389322 -1.420839 0.524102 8 1 0 -0.257141 -2.488414 0.414023 9 1 0 -0.015235 -1.034602 1.467157 10 6 0 -1.232386 -0.714508 -0.277216 11 1 0 -1.812446 -1.215251 -1.052610 12 6 0 -1.230501 0.717574 -0.277096 13 6 0 -0.385572 1.421543 0.524353 14 1 0 -1.809220 1.219977 -1.052415 15 1 0 -0.250685 2.488810 0.414537 16 1 0 -0.012552 1.034138 1.467361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357085 0.000000 3 H 1.082914 2.137772 0.000000 4 H 1.083497 2.135640 1.818307 0.000000 5 H 2.135630 1.083502 3.090996 2.495765 0.000000 6 H 2.137778 1.082924 2.503430 3.090981 1.818305 7 C 2.190326 2.942018 2.387447 2.392175 3.580121 8 H 2.621271 3.691357 2.568214 2.537686 4.343110 9 H 2.337335 2.876124 2.229555 2.946084 3.720898 10 C 2.748464 3.081736 3.365801 2.735807 3.325309 11 H 3.462234 3.910321 4.117986 3.115809 3.972817 12 C 3.081651 2.748218 3.861598 3.325461 2.735588 13 C 2.941597 2.190028 3.579385 3.579975 2.392309 14 H 3.910265 3.461804 4.801152 3.973127 3.115321 15 H 3.690919 2.620858 4.364646 4.343063 2.537906 16 H 2.875655 2.337399 3.185502 3.720559 2.946530 6 7 8 9 10 6 H 0.000000 7 C 3.580190 0.000000 8 H 4.365527 1.081344 0.000000 9 H 3.186497 1.085575 1.811402 0.000000 10 C 3.861892 1.360798 2.139078 2.150989 0.000000 11 H 4.801374 2.133909 2.488158 3.100295 1.090161 12 C 3.365605 2.433579 3.421028 2.754888 1.432083 13 C 2.387138 2.842384 3.913621 2.656817 2.433581 14 H 4.117475 3.387540 4.279200 3.827500 2.162383 15 H 2.567479 3.913641 4.977228 3.684817 3.421038 16 H 2.229881 2.656804 3.684795 2.068742 2.754870 11 12 13 14 15 11 H 0.000000 12 C 2.162381 0.000000 13 C 3.387545 1.360808 0.000000 14 H 2.435230 1.090158 2.133917 0.000000 15 H 4.279216 2.139083 1.081348 2.488156 0.000000 16 H 3.827483 2.150987 1.085583 3.100295 1.811413 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): 4.3606794 3.7812704 2.4149697 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 143.7312518005 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000353 0.000000 -0.000118 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) = 0.109543872220 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=8.37D-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=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-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 0.016024682 0.003356984 -0.006365296 2 6 0.016019936 -0.003401133 -0.006364833 3 1 -0.000432582 -0.000088465 0.000079272 4 1 -0.000379905 -0.000084132 0.000285334 5 1 -0.000378448 0.000085391 0.000285163 6 1 -0.000435017 0.000088428 0.000080288 7 6 -0.015326364 -0.005867245 0.005790775 8 1 -0.000833898 -0.000401744 0.000505886 9 1 0.000632113 0.000050471 -0.000719649 10 6 0.000035122 -0.003471998 0.000850502 11 1 0.000278296 0.000218637 -0.000431200 12 6 0.000039959 0.003471644 0.000854401 13 6 -0.015319288 0.005909175 0.005795397 14 1 0.000276412 -0.000219232 -0.000430402 15 1 -0.000833571 0.000404244 0.000505800 16 1 0.000632552 -0.000051024 -0.000721437 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024682 RMS 0.005112196 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 = 0.000017213 at pt 45 Maximum DWI gradient std dev = 0.020770301 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 1.533552 -0.676495 -0.270021 2 6 0 1.535098 0.672933 -0.270280 3 1 0 1.988462 -1.255672 0.523661 4 1 0 1.297319 -1.251356 -1.157343 5 1 0 1.300130 1.247978 -1.157824 6 1 0 1.991526 1.251372 0.523077 7 6 0 -0.406288 -1.427301 0.530337 8 1 0 -0.269433 -2.494027 0.421109 9 1 0 -0.007402 -1.033972 1.459903 10 6 0 -1.232369 -0.718289 -0.276253 11 1 0 -1.809417 -1.212680 -1.058215 12 6 0 -1.230479 0.721355 -0.276129 13 6 0 -0.402531 1.428051 0.530593 14 1 0 -1.806211 1.217399 -1.058012 15 1 0 -0.262966 2.494455 0.421621 16 1 0 -0.004714 1.033495 1.460102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349429 0.000000 3 H 1.082737 2.134338 0.000000 4 H 1.083333 2.132206 1.817546 0.000000 5 H 2.132200 1.083337 3.093454 2.499335 0.000000 6 H 2.134342 1.082744 2.507046 3.093442 1.817544 7 C 2.228735 2.970008 2.400902 2.404474 3.594282 8 H 2.651760 3.709984 2.577233 2.547636 4.354211 9 H 2.344134 2.878604 2.215666 2.932495 3.710718 10 C 2.766243 3.097484 3.361904 2.731263 3.325196 11 H 3.476231 3.919458 4.114373 3.108557 3.966616 12 C 3.097400 2.766006 3.861332 3.325340 2.731062 13 C 2.969598 2.228453 3.594338 3.594139 2.404627 14 H 3.919410 3.475817 4.797636 3.966927 3.108094 15 H 3.709552 2.651359 4.375249 4.354161 2.547866 16 H 2.878134 2.344195 3.176470 3.710371 2.932943 6 7 8 9 10 6 H 0.000000 7 C 3.595116 0.000000 8 H 4.376111 1.081001 0.000000 9 H 3.177445 1.085316 1.810943 0.000000 10 C 3.861605 1.354878 2.137008 2.148124 0.000000 11 H 4.797833 2.130335 2.490341 3.101630 1.090354 12 C 3.361691 2.438524 3.427599 2.755158 1.439646 13 C 2.400579 2.855354 3.925862 2.661071 2.438526 14 H 4.113855 3.387783 4.280674 3.826784 2.165025 15 H 2.576487 3.925880 4.988486 3.686888 3.427608 16 H 2.215957 2.661061 3.686868 2.067469 2.755143 11 12 13 14 15 11 H 0.000000 12 C 2.165022 0.000000 13 C 3.387787 1.354886 0.000000 14 H 2.430082 1.090352 2.130342 0.000000 15 H 4.280687 2.137012 1.081005 2.490339 0.000000 16 H 3.826771 2.148122 1.085320 3.101630 1.810951 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): 4.3353044 3.7316350 2.3907847 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 143.4975995416 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000377 0.000001 -0.000093 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) = 0.106580486226 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=4.14D-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=5.89D-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=6.30D-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 0.018582564 0.002819818 -0.007355202 2 6 0.018580340 -0.002869705 -0.007357275 3 1 -0.000203505 -0.000099142 -0.000003113 4 1 -0.000179520 -0.000094127 0.000199708 5 1 -0.000178022 0.000094597 0.000199522 6 1 -0.000205225 0.000099202 -0.000001928 7 6 -0.017291479 -0.006979770 0.006926858 8 1 -0.001227030 -0.000537534 0.000697990 9 1 0.000503839 -0.000056834 -0.000663477 10 6 -0.000420927 -0.003231587 0.000642011 11 1 0.000230958 0.000234197 -0.000448836 12 6 -0.000416455 0.003232621 0.000645856 13 6 -0.017283325 0.007026298 0.006932068 14 1 0.000229353 -0.000234736 -0.000448193 15 1 -0.001225965 0.000540668 0.000697729 16 1 0.000504399 0.000056034 -0.000663718 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582564 RMS 0.005837559 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 = 0.000010749 at pt 45 Maximum DWI gradient std dev = 0.011156295 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 1.551546 -0.673784 -0.277125 2 6 0 1.553090 0.670173 -0.277386 3 1 0 1.987811 -1.257204 0.523615 4 1 0 1.296348 -1.252853 -1.156194 5 1 0 1.299176 1.249477 -1.156677 6 1 0 1.990859 1.252902 0.523043 7 6 0 -0.422990 -1.434021 0.536935 8 1 0 -0.284944 -2.500459 0.429599 9 1 0 -0.002275 -1.034861 1.453989 10 6 0 -1.232836 -0.721283 -0.275639 11 1 0 -1.807297 -1.210193 -1.063229 12 6 0 -1.230942 0.724350 -0.275512 13 6 0 -0.419225 1.434816 0.537196 14 1 0 -1.804108 1.214907 -1.063019 15 1 0 -0.278463 2.500927 0.430108 16 1 0 0.000418 1.034375 1.454187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343958 0.000000 3 H 1.082539 2.131987 0.000000 4 H 1.083148 2.129847 1.816562 0.000000 5 H 2.129844 1.083151 3.095327 2.502332 0.000000 6 H 2.131990 1.082545 2.510108 3.095318 1.816562 7 C 2.267035 2.999274 2.417313 2.419841 3.610449 8 H 2.684939 3.732440 2.592284 2.563541 4.368951 9 H 2.354037 2.885128 2.208047 2.923524 3.705071 10 C 2.784787 3.114087 3.361336 2.730332 3.327343 11 H 3.491063 3.930080 4.113773 3.105330 3.963444 12 C 3.114004 2.784559 3.863357 3.327481 2.730148 13 C 2.998874 2.266771 3.611229 3.610308 2.420012 14 H 3.930038 3.490663 4.796602 3.963754 3.104890 15 H 3.732010 2.684547 4.389566 4.368895 2.563778 16 H 2.884657 2.354099 3.172858 3.704718 2.923979 6 7 8 9 10 6 H 0.000000 7 C 3.611983 0.000000 8 H 4.390414 1.080679 0.000000 9 H 3.173815 1.085043 1.810319 0.000000 10 C 3.863614 1.350601 2.135726 2.145745 0.000000 11 H 4.796779 2.127658 2.492164 3.102456 1.090567 12 C 3.361110 2.443650 3.433874 2.756015 1.445635 13 C 2.416981 2.868839 3.939035 2.667144 2.443650 14 H 4.113249 3.388829 4.282489 3.826667 2.166830 15 H 2.591530 3.939050 5.001390 3.691396 3.433882 16 H 2.208312 2.667135 3.691378 2.069238 2.756003 11 12 13 14 15 11 H 0.000000 12 C 2.166828 0.000000 13 C 3.388831 1.350607 0.000000 14 H 2.425102 1.090565 2.127663 0.000000 15 H 4.282499 2.135729 1.080683 2.492161 0.000000 16 H 3.826657 2.145745 1.085046 3.102456 1.810328 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): 4.3079479 3.6791304 2.3651313 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 143.2273107085 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 0.000053 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) = 0.103397992885 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=6.19D-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=6.41D-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 0.019258681 0.002063153 -0.007593647 2 6 0.019258676 -0.002114021 -0.007596410 3 1 0.000078864 -0.000093797 -0.000106076 4 1 0.000077086 -0.000087369 0.000088234 5 1 0.000078398 0.000087122 0.000087932 6 1 0.000077525 0.000093286 -0.000105283 7 6 -0.017522869 -0.007263921 0.007295971 8 1 -0.001539367 -0.000613831 0.000828385 9 1 0.000293188 -0.000181282 -0.000528208 10 6 -0.000808045 -0.002653575 0.000420124 11 1 0.000156187 0.000227536 -0.000408435 12 6 -0.000804985 0.002655513 0.000423487 13 6 -0.017513892 0.007310464 0.007301923 14 1 0.000154787 -0.000227916 -0.000407951 15 1 -0.001537911 0.000617674 0.000828175 16 1 0.000293675 0.000180965 -0.000528221 ------------------------------------------------------------------- Cartesian Forces: Max 0.019258681 RMS 0.005979868 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 = 0.000006167 at pt 34 Maximum DWI gradient std dev = 0.007657045 at pt 47 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 1.569655 -0.671861 -0.284243 2 6 0 1.571199 0.668203 -0.284507 3 1 0 1.990152 -1.258503 0.522285 4 1 0 1.298251 -1.254105 -1.156105 5 1 0 1.301094 1.250723 -1.156591 6 1 0 1.993188 1.254194 0.521722 7 6 0 -0.439417 -1.440779 0.543697 8 1 0 -0.303458 -2.507485 0.439246 9 1 0 0.000338 -1.037179 1.449473 10 6 0 -1.233653 -0.723642 -0.275245 11 1 0 -1.806007 -1.207802 -1.067613 12 6 0 -1.231756 0.726711 -0.275114 13 6 0 -0.435644 1.441616 0.543964 14 1 0 -1.802833 1.212512 -1.067398 15 1 0 -0.296960 2.507998 0.439753 16 1 0 0.003036 1.036691 1.449673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340065 0.000000 3 H 1.082338 2.130407 0.000000 4 H 1.082964 2.128251 1.815417 0.000000 5 H 2.128249 1.082966 3.096715 2.504829 0.000000 6 H 2.130410 1.082343 2.512699 3.096708 1.815417 7 C 2.305014 3.029241 2.436491 2.437963 3.628297 8 H 2.720570 3.758078 2.612948 2.584875 4.386959 9 H 2.366852 2.895276 2.206360 2.919019 3.703787 10 C 2.803801 3.131216 3.363785 2.732736 3.331641 11 H 3.506565 3.941848 4.115966 3.105865 3.963123 12 C 3.131133 2.803581 3.867508 3.331774 2.732567 13 C 3.028851 2.304767 3.629821 3.628159 2.438152 14 H 3.941810 3.506177 4.797889 3.963432 3.105443 15 H 3.757649 2.720187 4.407292 4.386899 2.585118 16 H 2.894807 2.366918 3.174365 3.703432 2.919482 6 7 8 9 10 6 H 0.000000 7 C 3.630555 0.000000 8 H 4.408130 1.080397 0.000000 9 H 3.175306 1.084762 1.809600 0.000000 10 C 3.867751 1.347502 2.134914 2.143756 0.000000 11 H 4.798051 2.125598 2.493483 3.102856 1.090801 12 C 3.363548 2.448727 3.439779 2.757457 1.450355 13 C 2.436154 2.882398 3.952701 2.674781 2.448728 14 H 4.115436 3.390351 4.284447 3.827163 2.167987 15 H 2.612188 3.952713 5.015488 3.698135 3.439785 16 H 2.206605 2.674774 3.698120 2.073872 2.757447 11 12 13 14 15 11 H 0.000000 12 C 2.167985 0.000000 13 C 3.390353 1.347506 0.000000 14 H 2.420316 1.090800 2.125601 0.000000 15 H 4.284454 2.134915 1.080400 2.493480 0.000000 16 H 3.827155 2.143756 1.084764 3.102857 1.809608 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): 4.2797931 3.6248406 2.3386025 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 142.9303608917 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000421 0.000001 -0.000025 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) = 0.100217860719 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=1.99D-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 0.018868401 0.001422894 -0.007403599 2 6 0.018869631 -0.001472225 -0.007406455 3 1 0.000331984 -0.000082435 -0.000197216 4 1 0.000308841 -0.000074716 -0.000014394 5 1 0.000309962 0.000073835 -0.000014749 6 1 0.000330936 0.000081404 -0.000196691 7 6 -0.016871055 -0.007020578 0.007166064 8 1 -0.001751625 -0.000636867 0.000896023 9 1 0.000087258 -0.000289127 -0.000377837 10 6 -0.001063695 -0.002056587 0.000273797 11 1 0.000083387 0.000211393 -0.000346093 12 6 -0.001061950 0.002059145 0.000276700 13 6 -0.016862028 0.007064997 0.007171978 14 1 0.000082183 -0.000211609 -0.000345726 15 1 -0.001750067 0.000641228 0.000895907 16 1 0.000087837 0.000289249 -0.000377708 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869631 RMS 0.005805262 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= -0.0001496923 Current lowest Hessian eigenvalue = 0.0000209708 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005491539 at pt 47 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 1.587786 -0.670487 -0.291331 2 6 0 1.589331 0.666782 -0.291598 3 1 0 1.995165 -1.259612 0.519845 4 1 0 1.302688 -1.255151 -1.156965 5 1 0 1.305543 1.251755 -1.157455 6 1 0 1.998191 1.255288 0.519287 7 6 0 -0.455581 -1.447420 0.550485 8 1 0 -0.324610 -2.514871 0.449763 9 1 0 0.000761 -1.040761 1.446286 10 6 0 -1.234727 -0.725501 -0.274969 11 1 0 -1.805434 -1.205502 -1.071391 12 6 0 -1.232829 0.728572 -0.274836 13 6 0 -0.451799 1.448300 0.550758 14 1 0 -1.802272 1.210211 -1.071172 15 1 0 -0.318094 2.515437 0.450270 16 1 0 0.003467 1.040275 1.446488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337270 0.000000 3 H 1.082142 2.129350 0.000000 4 H 1.082790 2.127169 1.814177 0.000000 5 H 2.127169 1.082792 3.097721 2.506908 0.000000 6 H 2.129353 1.082147 2.514902 3.097717 1.814177 7 C 2.342569 3.059513 2.458123 2.458427 3.647488 8 H 2.758303 3.786252 2.638550 2.610856 4.407724 9 H 2.382239 2.908522 2.209940 2.918542 3.706421 10 C 2.823097 3.148656 3.368859 2.738051 3.337858 11 H 3.522596 3.954486 4.120621 3.109696 3.965313 12 C 3.148573 2.822887 3.873544 3.337986 2.737896 13 C 3.059131 2.342338 3.649846 3.647353 2.458632 14 H 3.954450 3.522219 4.801239 3.965621 3.109291 15 H 3.785824 2.757928 4.427979 4.407660 2.611105 16 H 2.908056 2.382311 3.180410 3.706065 2.919014 6 7 8 9 10 6 H 0.000000 7 C 3.650562 0.000000 8 H 4.428808 1.080163 0.000000 9 H 3.181335 1.084472 1.808846 0.000000 10 C 3.873775 1.345218 2.134338 2.142088 0.000000 11 H 4.801386 2.123937 2.494233 3.102931 1.091052 12 C 3.368613 2.453612 3.445262 2.759447 1.454074 13 C 2.457783 2.895722 3.966497 2.683692 2.453612 14 H 4.120087 3.392101 4.286370 3.828237 2.168646 15 H 2.637786 3.966507 5.030312 3.706785 3.445267 16 H 2.210171 2.683686 3.706772 2.081038 2.759439 11 12 13 14 15 11 H 0.000000 12 C 2.168645 0.000000 13 C 3.392102 1.345222 0.000000 14 H 2.415715 1.091051 2.123940 0.000000 15 H 4.286375 2.134339 1.080165 2.494230 0.000000 16 H 3.828231 2.142088 1.084474 3.102931 1.808854 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): 4.2517068 3.5695899 2.3116360 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 142.6153196807 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000435 0.000001 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) = 0.971575763000E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=3.12D-04 Max=2.93D-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= 31 RMS=3.32D-08 Max=2.71D-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 0.017907536 0.000961996 -0.006983509 2 6 0.017909221 -0.001008459 -0.006986138 3 1 0.000525159 -0.000070046 -0.000263185 4 1 0.000483673 -0.000061276 -0.000094842 5 1 0.000484616 0.000059930 -0.000095216 6 1 0.000524332 0.000068614 -0.000262848 7 6 -0.015794283 -0.006484762 0.006749802 8 1 -0.001864644 -0.000618767 0.000909725 9 1 -0.000078288 -0.000366733 -0.000242596 10 6 -0.001209337 -0.001548766 0.000203409 11 1 0.000024025 0.000192131 -0.000281683 12 6 -0.001208597 0.001551685 0.000205893 13 6 -0.015785655 0.006526039 0.006755279 14 1 0.000022993 -0.000192208 -0.000281402 15 1 -0.001863151 0.000623422 0.000909706 16 1 -0.000077601 0.000367200 -0.000242393 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909221 RMS 0.005466628 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118317 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 = 1.56717 # 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 1.605899 -0.669488 -0.298363 2 6 0 1.607445 0.665735 -0.298633 3 1 0 2.002473 -1.260564 0.516493 4 1 0 1.309251 -1.256026 -1.158634 5 1 0 1.312118 1.252612 -1.159129 6 1 0 2.005491 1.256221 0.515938 7 6 0 -0.471508 -1.453849 0.557217 8 1 0 -0.347959 -2.522401 0.460867 9 1 0 -0.000639 -1.045399 1.444283 10 6 0 -1.236004 -0.726968 -0.274742 11 1 0 -1.805458 -1.203282 -1.074628 12 6 0 -1.234105 0.730043 -0.274606 13 6 0 -0.467717 1.454770 0.557495 14 1 0 -1.802308 1.207991 -1.074406 15 1 0 -0.341425 2.523024 0.461373 16 1 0 0.002075 1.044919 1.444488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335224 0.000000 3 H 1.081958 2.128639 0.000000 4 H 1.082633 2.126426 1.812906 0.000000 5 H 2.126427 1.082633 3.098443 2.508639 0.000000 6 H 2.128642 1.081961 2.516787 3.098440 1.812906 7 C 2.379676 3.089847 2.481854 2.480802 3.667709 8 H 2.797727 3.816367 2.668306 2.640612 4.430684 9 H 2.399810 2.924324 2.218006 2.921533 3.712403 10 C 2.842582 3.166290 3.376168 2.745813 3.345714 11 H 3.539051 3.967783 4.127383 3.116288 3.969614 12 C 3.166207 2.842379 3.881210 3.345838 2.745671 13 C 3.089473 2.379459 3.671043 3.667578 2.481023 14 H 3.967750 3.538683 4.806358 3.969921 3.115897 15 H 3.815940 2.797361 4.451116 4.430618 2.640867 16 H 2.923862 2.399888 3.190301 3.712048 2.922014 6 7 8 9 10 6 H 0.000000 7 C 3.671744 0.000000 8 H 4.451937 1.079978 0.000000 9 H 3.191213 1.084175 1.808114 0.000000 10 C 3.881430 1.343490 2.133852 2.140694 0.000000 11 H 4.806494 2.122528 2.494418 3.102775 1.091316 12 C 3.375915 2.458224 3.450299 2.761922 1.457012 13 C 2.481512 2.908621 3.980147 2.693585 2.458224 14 H 4.126845 3.393908 4.288125 3.829826 2.168924 15 H 2.667542 3.980154 5.045429 3.716973 3.450302 16 H 2.218226 2.693580 3.716962 2.090320 2.761915 11 12 13 14 15 11 H 0.000000 12 C 2.168922 0.000000 13 C 3.393909 1.343493 0.000000 14 H 2.411275 1.091315 2.122530 0.000000 15 H 4.288129 2.133852 1.079979 2.494416 0.000000 16 H 3.829821 2.140694 1.084176 3.102775 1.808121 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): 4.2242673 3.5139524 2.2845270 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 142.2888440513 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000443 0.000001 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) = 0.942791896234E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=6.19D-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=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-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 0.016666867 0.000648179 -0.006451187 2 6 0.016668523 -0.000691149 -0.006453463 3 1 0.000655516 -0.000058298 -0.000302907 4 1 0.000597709 -0.000048925 -0.000150903 5 1 0.000598493 0.000047283 -0.000151269 6 1 0.000654851 0.000056597 -0.000302698 7 6 -0.014533428 -0.005815813 0.006193726 8 1 -0.001890745 -0.000572426 0.000882425 9 1 -0.000197220 -0.000412532 -0.000133416 10 6 -0.001284674 -0.001147483 0.000184159 11 1 -0.000019541 0.000172586 -0.000224421 12 6 -0.001284628 0.001150599 0.000186264 13 6 -0.014525447 0.005853527 0.006198589 14 1 -0.000020423 -0.000172558 -0.000224202 15 1 -0.001889407 0.000577182 0.000882481 16 1 -0.000196447 0.000413232 -0.000133176 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668523 RMS 0.005051135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252077 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # 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 1.623985 -0.668745 -0.305328 2 6 0 1.625533 0.664946 -0.305600 3 1 0 2.011725 -1.261384 0.512413 4 1 0 1.317551 -1.256759 -1.160973 5 1 0 1.320428 1.253322 -1.161472 6 1 0 2.014735 1.257019 0.511861 7 6 0 -0.487226 -1.460012 0.563848 8 1 0 -0.373041 -2.529888 0.472303 9 1 0 -0.003539 -1.050880 1.443302 10 6 0 -1.237459 -0.728130 -0.274516 11 1 0 -1.805965 -1.201129 -1.077408 12 6 0 -1.235560 0.731208 -0.274378 13 6 0 -0.483427 1.460974 0.564130 14 1 0 -1.802826 1.205839 -1.077184 15 1 0 -0.366489 2.530574 0.472810 16 1 0 -0.000814 1.050410 1.443510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333692 0.000000 3 H 1.081787 2.128154 0.000000 4 H 1.082493 2.125904 1.811662 0.000000 5 H 2.125905 1.082493 3.098956 2.510083 0.000000 6 H 2.128156 1.081790 2.518405 3.098954 1.811661 7 C 2.416357 3.120118 2.507361 2.504703 3.688701 8 H 2.838428 3.847908 2.701448 2.673302 4.455304 9 H 2.419208 2.942209 2.229833 2.927441 3.721166 10 C 2.862226 3.184078 3.385383 2.755600 3.354941 11 H 3.555855 3.981596 4.135931 3.125129 3.975642 12 C 3.183995 2.862031 3.890286 3.355061 2.755470 13 C 3.119751 2.416154 3.693196 3.688573 2.504938 14 H 3.981566 3.555496 4.812984 3.975948 3.124752 15 H 3.847484 2.838071 4.476207 4.455236 2.673563 16 H 2.941751 2.419292 3.203381 3.720812 2.927931 6 7 8 9 10 6 H 0.000000 7 C 3.693882 0.000000 8 H 4.477019 1.079841 0.000000 9 H 3.204279 1.083874 1.807440 0.000000 10 C 3.890497 1.342145 2.133376 2.139539 0.000000 11 H 4.813109 2.121277 2.494089 3.102467 1.091588 12 C 3.385125 2.462533 3.454884 2.764804 1.459339 13 C 2.507018 2.920988 3.993445 2.704190 2.462533 14 H 4.135391 3.395666 4.289622 3.831849 2.168906 15 H 2.700685 3.993450 5.060467 3.728324 3.454886 16 H 2.230044 2.704185 3.728315 2.101292 2.764798 11 12 13 14 15 11 H 0.000000 12 C 2.168904 0.000000 13 C 3.395667 1.342148 0.000000 14 H 2.406971 1.091587 2.121278 0.000000 15 H 4.289625 2.133376 1.079842 2.494087 0.000000 16 H 3.831844 2.139539 1.083875 3.102467 1.807446 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): 4.1978263 3.4582898 2.2574552 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 141.9556825155 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000444 0.000001 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) = 0.916139040660E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-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 0.015313065 0.000437556 -0.005874988 2 6 0.015314453 -0.000476829 -0.005876893 3 1 0.000731995 -0.000047593 -0.000320687 4 1 0.000659536 -0.000038231 -0.000185364 5 1 0.000660176 0.000036439 -0.000185714 6 1 0.000731449 0.000045746 -0.000320556 7 6 -0.013216572 -0.005109213 0.005586490 8 1 -0.001846813 -0.000509206 0.000826975 9 1 -0.000275910 -0.000430372 -0.000050773 10 6 -0.001321246 -0.000841510 0.000193459 11 1 -0.000048814 0.000153820 -0.000177306 12 6 -0.001321619 0.000844732 0.000195237 13 6 -0.013209357 0.005143306 0.005590689 14 1 -0.000049574 -0.000153717 -0.000177132 15 1 -0.001845678 0.000513848 0.000827097 16 1 -0.000275092 0.000431224 -0.000050533 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314453 RMS 0.004608069 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08973 # 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 1.642062 -0.668182 -0.312222 2 6 0 1.643611 0.664337 -0.312496 3 1 0 2.022628 -1.262090 0.507760 4 1 0 1.327254 -1.257374 -1.163853 5 1 0 1.330140 1.253911 -1.164357 6 1 0 2.025630 1.257697 0.507210 7 6 0 -0.502767 -1.465880 0.570358 8 1 0 -0.399401 -2.537181 0.483859 9 1 0 -0.007683 -1.057000 1.443194 10 6 0 -1.239094 -0.729051 -0.274261 11 1 0 -1.806858 -1.199035 -1.079820 12 6 0 -1.237196 0.732133 -0.274121 13 6 0 -0.498959 1.466882 0.570646 14 1 0 -1.803729 1.203747 -1.079594 15 1 0 -0.392834 2.537932 0.484368 16 1 0 -0.004947 1.056543 1.443404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332520 0.000000 3 H 1.081632 2.127815 0.000000 4 H 1.082371 2.125527 1.810486 0.000000 5 H 2.125528 1.082371 3.099318 2.511286 0.000000 6 H 2.127817 1.081635 2.519789 3.099317 1.810485 7 C 2.452664 3.150269 2.534378 2.529811 3.710262 8 H 2.880012 3.880438 2.737271 2.708173 4.481105 9 H 2.440148 2.961794 2.244830 2.935797 3.732211 10 C 2.882049 3.202028 3.396251 2.767064 3.365319 11 H 3.572963 3.995833 4.146004 3.135782 3.983070 12 C 3.201946 2.881860 3.900605 3.365437 2.766945 13 C 3.149909 2.452473 3.716133 3.710137 2.530058 14 H 3.995805 3.572612 4.820898 3.983375 3.135417 15 H 3.880017 2.879663 4.502796 4.481037 2.708440 16 H 2.961341 2.440237 3.219092 3.731858 2.936296 6 7 8 9 10 6 H 0.000000 7 C 3.716807 0.000000 8 H 4.503601 1.079746 0.000000 9 H 3.219977 1.083574 1.806848 0.000000 10 C 3.900806 1.341072 2.132876 2.138591 0.000000 11 H 4.821013 2.120129 2.493323 3.102064 1.091864 12 C 3.395987 2.466534 3.459024 2.768008 1.461185 13 C 2.534035 2.932764 4.006240 2.715267 2.466534 14 H 4.145461 3.397315 4.290811 3.834216 2.168659 15 H 2.736511 4.006244 5.075117 3.740485 3.459025 16 H 2.245032 2.715262 3.740477 2.113545 2.768003 11 12 13 14 15 11 H 0.000000 12 C 2.168658 0.000000 13 C 3.397315 1.341074 0.000000 14 H 2.402784 1.091863 2.120131 0.000000 15 H 4.290813 2.132877 1.079747 2.493322 0.000000 16 H 3.834212 2.138591 1.083575 3.102065 1.806854 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): 4.1725874 3.4028102 2.2305203 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 141.6190639529 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000439 0.000001 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) = 0.891749273825E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0042 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=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-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=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 0.013940319 0.000295761 -0.005293966 2 6 0.013941347 -0.000331347 -0.005295530 3 1 0.000766690 -0.000038035 -0.000322103 4 1 0.000681236 -0.000029293 -0.000202645 5 1 0.000681750 0.000027457 -0.000202963 6 1 0.000766229 0.000036131 -0.000322024 7 6 -0.011912084 -0.004417124 0.004977528 8 1 -0.001750255 -0.000438084 0.000754231 9 1 -0.000324179 -0.000425824 0.000009327 10 6 -0.001339143 -0.000613054 0.000216000 11 1 -0.000066569 0.000136110 -0.000140264 12 6 -0.001339752 0.000616335 0.000217490 13 6 -0.011905683 0.004447678 0.004981092 14 1 -0.000067222 -0.000135960 -0.000140121 15 1 -0.001749335 0.000442494 0.000754391 16 1 -0.000323349 0.000426755 0.000009556 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941347 RMS 0.004164898 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442456 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35103 # 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 1.660157 -0.667749 -0.319047 2 6 0 1.661707 0.663857 -0.319324 3 1 0 2.034955 -1.262691 0.502656 4 1 0 1.338095 -1.257890 -1.167168 5 1 0 1.340989 1.254397 -1.167676 6 1 0 2.037950 1.258268 0.502108 7 6 0 -0.518156 -1.471436 0.576741 8 1 0 -0.426609 -2.544155 0.495359 9 1 0 -0.012903 -1.063570 1.443837 10 6 0 -1.240926 -0.729783 -0.273955 11 1 0 -1.808055 -1.196995 -1.081947 12 6 0 -1.239029 0.732870 -0.273814 13 6 0 -0.514341 1.472478 0.577033 14 1 0 -1.804935 1.201710 -1.081718 15 1 0 -0.420028 2.544974 0.495872 16 1 0 -0.010154 1.063127 1.444052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331607 0.000000 3 H 1.081493 2.127570 0.000000 4 H 1.082266 2.125248 1.809406 0.000000 5 H 2.125249 1.082266 3.099570 2.512289 0.000000 6 H 2.127572 1.081496 2.520962 3.099570 1.809406 7 C 2.488654 3.180285 2.562702 2.555874 3.732235 8 H 2.922114 3.913581 2.775158 2.744568 4.507670 9 H 2.462431 2.982794 2.262563 2.946236 3.745130 10 C 2.902097 3.220182 3.408594 2.779942 3.376684 11 H 3.590349 4.010438 4.157404 3.147893 3.991635 12 C 3.220102 2.901913 3.912051 3.376799 2.779833 13 C 3.179932 2.488474 3.739731 3.732113 2.556133 14 H 4.010412 3.590005 4.829935 3.991939 3.147539 15 H 3.913164 2.921774 4.530486 4.507602 2.744843 16 H 2.982346 2.462525 3.236994 3.744778 2.946743 6 7 8 9 10 6 H 0.000000 7 C 3.740393 0.000000 8 H 4.531282 1.079689 0.000000 9 H 3.237868 1.083278 1.806348 0.000000 10 C 3.912244 1.340197 2.132346 2.137818 0.000000 11 H 4.830042 2.119057 2.492213 3.101606 1.092141 12 C 3.408327 2.470235 3.462736 2.771444 1.462654 13 C 2.562360 2.943916 4.018421 2.726597 2.470235 14 H 4.156859 3.398823 4.291673 3.836835 2.168237 15 H 2.774402 4.018423 5.089133 3.753130 3.462737 16 H 2.262757 2.726592 3.753123 2.126699 2.771439 11 12 13 14 15 11 H 0.000000 12 C 2.168236 0.000000 13 C 3.398823 1.340199 0.000000 14 H 2.398707 1.092141 2.119058 0.000000 15 H 4.291674 2.132347 1.079690 2.492212 0.000000 16 H 3.836831 2.137818 1.083279 3.101606 1.806353 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): 4.1486674 3.3476182 2.2037712 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 141.2811163768 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000425 0.000001 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) = 0.869644410613E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 0.012601100 0.000199416 -0.004730014 2 6 0.012601765 -0.000231452 -0.004731284 3 1 0.000770841 -0.000029687 -0.000312288 4 1 0.000674264 -0.000022021 -0.000207077 5 1 0.000674665 0.000020215 -0.000207361 6 1 0.000770445 0.000027792 -0.000312242 7 6 -0.010656121 -0.003765222 0.004392841 8 1 -0.001616960 -0.000365749 0.000672535 9 1 -0.000351080 -0.000404496 0.000051946 10 6 -0.001349658 -0.000444873 0.000242363 11 1 -0.000075632 0.000119433 -0.000111924 12 6 -0.001350370 0.000448194 0.000243606 13 6 -0.010650548 0.003792415 0.004395832 14 1 -0.000076194 -0.000119256 -0.000111804 15 1 -0.001616245 0.000369828 0.000672715 16 1 -0.000350271 0.000405463 0.000052154 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601765 RMS 0.003736643 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327000 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # 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 1.678304 -0.667410 -0.325808 2 6 0 1.679855 0.663472 -0.326086 3 1 0 2.048540 -1.263197 0.497191 4 1 0 1.349867 -1.258323 -1.170825 5 1 0 1.352767 1.254798 -1.171338 6 1 0 2.051528 1.258740 0.496643 7 6 0 -0.533415 -1.476667 0.582996 8 1 0 -0.454258 -2.550714 0.506660 9 1 0 -0.019098 -1.070411 1.445148 10 6 0 -1.242987 -0.730365 -0.273584 11 1 0 -1.809489 -1.195012 -1.083863 12 6 0 -1.241090 0.733457 -0.273441 13 6 0 -0.529591 1.477747 0.583292 14 1 0 -1.806379 1.199730 -1.083633 15 1 0 -0.447664 2.551603 0.507176 16 1 0 -0.016335 1.069985 1.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330883 0.000000 3 H 1.081371 2.127385 0.000000 4 H 1.082176 2.125035 1.808437 0.000000 5 H 2.125036 1.082175 3.099740 2.513123 0.000000 6 H 2.127387 1.081373 2.521939 3.099740 1.808437 7 C 2.524385 3.210169 2.592185 2.582695 3.754500 8 H 2.964399 3.947011 2.814567 2.781923 4.534638 9 H 2.485935 3.005006 2.282743 2.958495 3.759603 10 C 2.922436 3.238602 3.422302 2.794042 3.388919 11 H 3.608007 4.025383 4.169984 3.161186 4.001135 12 C 3.238524 2.922258 3.924559 3.389033 2.793942 13 C 3.209823 2.524215 3.763900 3.754380 2.582964 14 H 4.025360 3.607669 4.839980 4.001439 3.160843 15 H 3.946599 2.964068 4.558929 4.534572 2.782205 16 H 3.004563 2.486032 3.256760 3.759253 2.959009 6 7 8 9 10 6 H 0.000000 7 C 3.764550 0.000000 8 H 4.559716 1.079662 0.000000 9 H 3.257622 1.082992 1.805940 0.000000 10 C 3.924744 1.339472 2.131793 2.137188 0.000000 11 H 4.840078 2.118045 2.490851 3.101116 1.092417 12 C 3.422030 2.473648 3.466041 2.775023 1.463823 13 C 2.591843 2.954417 4.029894 2.737976 2.473647 14 H 4.169436 3.400174 4.292212 3.839615 2.167685 15 H 2.813817 4.029896 5.102321 3.765959 3.466041 16 H 2.282929 2.737972 3.765954 2.140398 2.775018 11 12 13 14 15 11 H 0.000000 12 C 2.167684 0.000000 13 C 3.400175 1.339474 0.000000 14 H 2.394744 1.092416 2.118046 0.000000 15 H 4.292213 2.131793 1.079663 2.490851 0.000000 16 H 3.839611 2.137188 1.082993 3.101116 1.805945 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): 4.1261388 3.2927536 2.1772268 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 140.9432215934 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000403 0.000001 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) = 0.849776396381E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.011324052 0.000133331 -0.004195005 2 6 0.011324393 -0.000162018 -0.004196034 3 1 0.000753495 -0.000022586 -0.000295295 4 1 0.000647902 -0.000016257 -0.000202365 5 1 0.000648204 0.000014529 -0.000202612 6 1 0.000753151 0.000020746 -0.000295271 7 6 -0.009467393 -0.003164376 0.003845290 8 1 -0.001460590 -0.000296833 0.000587963 9 1 -0.000363449 -0.000371309 0.000081646 10 6 -0.001358021 -0.000322375 0.000267009 11 1 -0.000078558 0.000103675 -0.000090617 12 6 -0.001358757 0.000325729 0.000268048 13 6 -0.009462638 0.003188429 0.003847781 14 1 -0.000079041 -0.000103486 -0.000090514 15 1 -0.001460061 0.000300518 0.000588148 16 1 -0.000362689 0.000372283 0.000081829 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324393 RMS 0.003331304 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87365 # 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 1.696541 -0.667142 -0.332506 2 6 0 1.698092 0.663159 -0.332785 3 1 0 2.063263 -1.263613 0.491430 4 1 0 1.362414 -1.258687 -1.174748 5 1 0 1.365320 1.255129 -1.175265 6 1 0 2.066245 1.259121 0.490883 7 6 0 -0.548554 -1.481555 0.589123 8 1 0 -0.481966 -2.556784 0.517639 9 1 0 -0.026226 -1.077353 1.447071 10 6 0 -1.245316 -0.730829 -0.273137 11 1 0 -1.811109 -1.193093 -1.085634 12 6 0 -1.243421 0.733926 -0.272992 13 6 0 -0.544723 1.482674 0.589423 14 1 0 -1.808009 1.197815 -1.085402 15 1 0 -0.475360 2.557743 0.518158 16 1 0 -0.023449 1.076946 1.447292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330302 0.000000 3 H 1.081265 2.127236 0.000000 4 H 1.082099 2.124870 1.807585 0.000000 5 H 2.124871 1.082098 3.099848 2.513817 0.000000 6 H 2.127238 1.081267 2.522737 3.099849 1.807584 7 C 2.559906 3.239927 2.622714 2.610116 3.776958 8 H 3.006557 3.980440 2.855025 2.819746 4.561695 9 H 2.510597 3.028290 2.305192 2.972396 3.775383 10 C 2.943145 3.257362 3.437313 2.809234 3.401953 11 H 3.625940 4.040661 4.183643 3.175452 4.011425 12 C 3.257286 2.942971 3.938104 3.402065 2.809142 13 C 3.239587 2.559744 3.788573 3.776841 2.610395 14 H 4.040642 3.625607 4.850956 4.011729 3.175118 15 H 3.980034 3.006235 4.587819 4.561632 2.820034 16 H 3.027853 2.510697 3.278149 3.775035 2.972917 6 7 8 9 10 6 H 0.000000 7 C 3.789212 0.000000 8 H 4.588597 1.079658 0.000000 9 H 3.279001 1.082719 1.805619 0.000000 10 C 3.938282 1.338865 2.131230 2.136674 0.000000 11 H 4.851045 2.117089 2.489329 3.100613 1.092686 12 C 3.437037 2.476779 3.468960 2.778653 1.464756 13 C 2.622373 2.964231 4.040583 2.749207 2.476779 14 H 4.183093 3.401365 4.292452 3.842468 2.167040 15 H 2.854281 4.040584 5.114531 3.778693 3.468960 16 H 2.305369 2.749203 3.778689 2.154301 2.778648 11 12 13 14 15 11 H 0.000000 12 C 2.167040 0.000000 13 C 3.401365 1.338866 0.000000 14 H 2.390911 1.092686 2.117090 0.000000 15 H 4.292453 2.131231 1.079659 2.489329 0.000000 16 H 3.842464 2.136673 1.082720 3.100613 1.805623 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): 4.1050570 3.2382183 2.1508914 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 140.6062895224 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.832052004348E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=3.61D-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 0.010124125 0.000087695 -0.003695069 2 6 0.010124200 -0.000113266 -0.003695905 3 1 0.000721461 -0.000016726 -0.000274069 4 1 0.000609146 -0.000011791 -0.000191427 5 1 0.000609362 0.000010172 -0.000191640 6 1 0.000721162 0.000014975 -0.000274060 7 6 -0.008355230 -0.002618107 0.003340772 8 1 -0.001292443 -0.000234304 0.000504842 9 1 -0.000365833 -0.000330346 0.000101864 10 6 -0.001365801 -0.000233689 0.000286595 11 1 -0.000077371 0.000088744 -0.000074669 12 6 -0.001366509 0.000237072 0.000287467 13 6 -0.008351269 0.002639255 0.003342835 14 1 -0.000077784 -0.000088554 -0.000074579 15 1 -0.001292073 0.000237561 0.000505021 16 1 -0.000365144 0.000331308 0.000102020 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124200 RMS 0.002952974 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372770 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # 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 1.714903 -0.666929 -0.339143 2 6 0 1.716454 0.662900 -0.339424 3 1 0 2.079039 -1.263949 0.485423 4 1 0 1.375617 -1.258994 -1.178869 5 1 0 1.378527 1.255400 -1.179391 6 1 0 2.082014 1.259419 0.484876 7 6 0 -0.563578 -1.486078 0.595122 8 1 0 -0.509373 -2.562309 0.528196 9 1 0 -0.034280 -1.084228 1.449573 10 6 0 -1.247964 -0.731197 -0.272606 11 1 0 -1.812881 -1.191255 -1.087314 12 6 0 -1.246071 0.734301 -0.272460 13 6 0 -0.559740 1.487235 0.595426 14 1 0 -1.809788 1.195981 -1.087080 15 1 0 -0.502758 2.563337 0.528720 16 1 0 -0.031488 1.083842 1.449798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329830 0.000000 3 H 1.081174 2.127108 0.000000 4 H 1.082033 2.124739 1.806847 0.000000 5 H 2.124739 1.082033 3.099910 2.514396 0.000000 6 H 2.127110 1.081175 2.523370 3.099911 1.806846 7 C 2.595252 3.269561 2.654205 2.638009 3.799523 8 H 3.048302 4.013607 2.896109 2.857602 4.588564 9 H 2.536392 3.052546 2.329807 2.987819 3.792273 10 C 2.964311 3.276545 3.453605 2.825431 3.415741 11 H 3.644165 4.056283 4.198312 3.190531 4.022398 12 C 3.276471 2.964141 3.952688 3.415853 2.825347 13 C 3.269228 2.595098 3.813696 3.799409 2.638295 14 H 4.056266 3.643837 4.862818 4.022703 3.190205 15 H 4.013207 3.047989 4.616890 4.588504 2.857897 16 H 3.052113 2.536495 3.300980 3.791928 2.988345 6 7 8 9 10 6 H 0.000000 7 C 3.814324 0.000000 8 H 4.617658 1.079671 0.000000 9 H 3.301821 1.082464 1.805373 0.000000 10 C 3.952858 1.338350 2.130674 2.136250 0.000000 11 H 4.862899 2.116192 2.487729 3.100109 1.092947 12 C 3.453325 2.479633 3.471514 2.782245 1.465500 13 C 2.653863 2.973316 4.050416 2.760091 2.479632 14 H 4.197761 3.402394 4.292428 3.845308 2.166340 15 H 2.895371 4.050416 5.125650 3.791065 3.471514 16 H 2.329977 2.760087 3.791061 2.168072 2.782240 11 12 13 14 15 11 H 0.000000 12 C 2.166339 0.000000 13 C 3.402394 1.338351 0.000000 14 H 2.387238 1.092946 2.116193 0.000000 15 H 4.292428 2.130674 1.079671 2.487729 0.000000 16 H 3.845304 2.136249 1.082464 3.100109 1.805377 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): 4.0854761 3.1839969 2.1247638 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 140.2709625732 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000335 0.000000 0.000046 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) = 0.816348625867E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=2.12D-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 0.009008312 0.000056114 -0.003233011 2 6 0.009008183 -0.000078813 -0.003233695 3 1 0.000679729 -0.000012041 -0.000250669 4 1 0.000563087 -0.000008395 -0.000176496 5 1 0.000563231 0.000006901 -0.000176675 6 1 0.000679469 0.000010398 -0.000250669 7 6 -0.007324029 -0.002126642 0.002881478 8 1 -0.001121704 -0.000179842 0.000426252 9 1 -0.000360966 -0.000284958 0.000114914 10 6 -0.001372094 -0.000169638 0.000299149 11 1 -0.000073732 0.000074606 -0.000062593 12 6 -0.001372752 0.000173046 0.000299885 13 6 -0.007320826 0.002145123 0.002883179 14 1 -0.000074082 -0.000074422 -0.000062512 15 1 -0.001121464 0.000182665 0.000426418 16 1 -0.000360363 0.000285896 0.000115045 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008312 RMS 0.002603553 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441203 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39626 # 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 1.733425 -0.666760 -0.345718 2 6 0 1.734974 0.662684 -0.346000 3 1 0 2.095805 -1.264212 0.479208 4 1 0 1.389383 -1.259255 -1.183130 5 1 0 1.392297 1.255625 -1.183656 6 1 0 2.098774 1.259641 0.478661 7 6 0 -0.578482 -1.490208 0.600993 8 1 0 -0.536148 -2.567247 0.538251 9 1 0 -0.043266 -1.090869 1.452632 10 6 0 -1.250986 -0.731490 -0.271989 11 1 0 -1.814782 -1.189518 -1.088946 12 6 0 -1.249094 0.734601 -0.271841 13 6 0 -0.574638 1.491403 0.601300 14 1 0 -1.811698 1.194249 -1.088709 15 1 0 -0.529526 2.568342 0.538779 16 1 0 -0.040459 1.090506 1.452859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329444 0.000000 3 H 1.081097 2.126992 0.000000 4 H 1.081978 2.124634 1.806219 0.000000 5 H 2.124635 1.081977 3.099939 2.514882 0.000000 6 H 2.126994 1.081099 2.523855 3.099940 1.806218 7 C 2.630445 3.299063 2.686580 2.666257 3.822111 8 H 3.089371 4.046276 2.937441 2.895111 4.614998 9 H 2.563310 3.077688 2.356528 3.004676 3.810103 10 C 2.986023 3.296234 3.471181 2.842581 3.430263 11 H 3.662708 4.072270 4.213950 3.206307 4.033986 12 C 3.296163 2.985856 3.968334 3.430375 2.842501 13 C 3.298736 2.630297 3.839216 3.822000 2.666550 14 H 4.072258 3.662385 4.875548 4.034293 3.205988 15 H 4.045883 3.089066 4.645900 4.614942 2.895412 16 H 3.077260 2.563414 3.325104 3.809760 3.005207 6 7 8 9 10 6 H 0.000000 7 C 3.839835 0.000000 8 H 4.646659 1.079695 0.000000 9 H 3.325936 1.082228 1.805192 0.000000 10 C 3.968497 1.337913 2.130137 2.135897 0.000000 11 H 4.875621 2.115359 2.486124 3.099616 1.093194 12 C 3.470898 2.482204 3.473722 2.785708 1.466092 13 C 2.686239 2.981613 4.059322 2.770424 2.482203 14 H 4.213397 3.403266 4.292188 3.848055 2.165618 15 H 2.936711 4.059322 5.135593 3.802815 3.473721 16 H 2.356690 2.770420 3.802811 2.181377 2.785704 11 12 13 14 15 11 H 0.000000 12 C 2.165617 0.000000 13 C 3.403266 1.337914 0.000000 14 H 2.383768 1.093194 2.115360 0.000000 15 H 4.292188 2.130138 1.079696 2.486124 0.000000 16 H 3.848051 2.135897 1.082228 3.099616 1.805195 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): 4.0674570 3.1300715 2.0988439 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 139.9377609471 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000289 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) = 0.802524811712E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.63D-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=6.32D-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=2.35D-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 0.007978971 0.000034332 -0.002809736 2 6 0.007978696 -0.000054399 -0.002810302 3 1 0.000631964 -0.000008406 -0.000226508 4 1 0.000513377 -0.000005844 -0.000159255 5 1 0.000513463 0.000004483 -0.000159404 6 1 0.000631739 0.000006884 -0.000226517 7 6 -0.006375655 -0.001689272 0.002467603 8 1 -0.000955694 -0.000134089 0.000354379 9 1 -0.000350356 -0.000237926 0.000122203 10 6 -0.001374531 -0.000123326 0.000303623 11 1 -0.000068990 0.000061311 -0.000053122 12 6 -0.001375129 0.000126749 0.000304249 13 6 -0.006373165 0.001705321 0.002469000 14 1 -0.000069285 -0.000061137 -0.000053050 15 1 -0.000955557 0.000136490 0.000354529 16 1 -0.000349847 0.000238828 0.000122309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978971 RMS 0.002283703 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65756 # 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 1.752134 -0.666625 -0.352225 2 6 0 1.753682 0.662501 -0.352509 3 1 0 2.113510 -1.264411 0.472817 4 1 0 1.403634 -1.259479 -1.187477 5 1 0 1.406550 1.255811 -1.188006 6 1 0 2.116472 1.259798 0.472269 7 6 0 -0.593249 -1.493910 0.606731 8 1 0 -0.561992 -2.571570 0.547748 9 1 0 -0.053187 -1.097107 1.456223 10 6 0 -1.254439 -0.731721 -0.271284 11 1 0 -1.816812 -1.187908 -1.090556 12 6 0 -1.252548 0.734841 -0.271134 13 6 0 -0.589400 1.495142 0.607042 14 1 0 -1.813736 1.192645 -1.090318 15 1 0 -0.555364 2.572730 0.548281 16 1 0 -0.050368 1.096769 1.456453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329127 0.000000 3 H 1.081034 2.126883 0.000000 4 H 1.081930 2.124550 1.805691 0.000000 5 H 2.124551 1.081930 3.099942 2.515292 0.000000 6 H 2.126884 1.081036 2.524211 3.099943 1.805690 7 C 2.665487 3.328414 2.719769 2.694751 3.844638 8 H 3.129528 4.078238 2.978689 2.931940 4.640781 9 H 2.591328 3.103628 2.385300 3.022886 3.828707 10 C 3.008366 3.316511 3.490060 2.860645 3.445508 11 H 3.681609 4.088663 4.230534 3.222699 4.046149 12 C 3.316443 3.008201 3.985074 3.445621 2.860571 13 C 3.328093 2.665344 3.865083 3.844531 2.695049 14 H 4.088654 3.681289 4.889148 4.046458 3.222387 15 H 4.077852 3.129232 4.674638 4.640728 2.932248 16 H 3.103206 2.591434 3.350385 3.828367 3.023420 6 7 8 9 10 6 H 0.000000 7 C 3.865692 0.000000 8 H 4.675387 1.079726 0.000000 9 H 3.351206 1.082014 1.805062 0.000000 10 C 3.985230 1.337540 2.129634 2.135600 0.000000 11 H 4.889214 2.114599 2.484580 3.099145 1.093425 12 C 3.489774 2.484483 3.475600 2.788953 1.466564 13 C 2.719428 2.989054 4.067236 2.779997 2.484482 14 H 4.229979 3.403989 4.291787 3.850631 2.164905 15 H 2.977965 4.067236 5.144305 3.813691 3.475600 16 H 2.385454 2.779994 3.813688 2.193878 2.788949 11 12 13 14 15 11 H 0.000000 12 C 2.164905 0.000000 13 C 3.403988 1.337541 0.000000 14 H 2.380555 1.093424 2.114600 0.000000 15 H 4.291788 2.129634 1.079726 2.484581 0.000000 16 H 3.850628 2.135600 1.082015 3.099145 1.805065 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): 4.0510683 3.0764340 2.0731370 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 139.6071805008 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.790427737636E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.007035783 0.000019445 -0.002425072 2 6 0.007035410 -0.000037116 -0.002425545 3 1 0.000580917 -0.000005667 -0.000202568 4 1 0.000462626 -0.000003941 -0.000140968 5 1 0.000462666 0.000002715 -0.000141091 6 1 0.000580722 0.000004272 -0.000202582 7 6 -0.005510674 -0.001305328 0.002098186 8 1 -0.000800079 -0.000096913 0.000290678 9 1 -0.000334827 -0.000191601 0.000124536 10 6 -0.001370032 -0.000089680 0.000299758 11 1 -0.000064214 0.000048989 -0.000045225 12 6 -0.001370567 0.000093100 0.000300292 13 6 -0.005508840 0.001319172 0.002099329 14 1 -0.000064460 -0.000048824 -0.000045159 15 1 -0.000800017 0.000098918 0.000290808 16 1 -0.000334415 0.000192458 0.000124624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035783 RMS 0.001993348 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91886 # 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 1.771051 -0.666517 -0.358656 2 6 0 1.772598 0.662346 -0.358941 3 1 0 2.132108 -1.264555 0.466277 4 1 0 1.418304 -1.259673 -1.191855 5 1 0 1.421220 1.255966 -1.192388 6 1 0 2.135064 1.259897 0.465729 7 6 0 -0.607857 -1.497147 0.612332 8 1 0 -0.586650 -2.575262 0.556662 9 1 0 -0.064025 -1.102777 1.460308 10 6 0 -1.258379 -0.731903 -0.270495 11 1 0 -1.818995 -1.186457 -1.092156 12 6 0 -1.256489 0.735033 -0.270345 13 6 0 -0.604003 1.498416 0.612645 14 1 0 -1.815927 1.191199 -1.091915 15 1 0 -0.580020 2.576484 0.557199 16 1 0 -0.061193 1.102468 1.460541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328864 0.000000 3 H 1.080984 2.126777 0.000000 4 H 1.081890 2.124483 1.805255 0.000000 5 H 2.124484 1.081890 3.099929 2.515641 0.000000 6 H 2.126778 1.080985 2.524454 3.099930 1.805254 7 C 2.700364 3.357581 2.753696 2.723382 3.867014 8 H 3.168575 4.109317 3.019565 2.967815 4.665729 9 H 2.620392 3.130257 2.416044 3.042348 3.847911 10 C 3.031417 3.337450 3.510264 2.879596 3.461468 11 H 3.700918 4.105511 4.248062 3.239661 4.058876 12 C 3.337386 3.031255 4.002944 3.461582 2.879525 13 C 3.357267 2.700227 3.891238 3.866911 2.723684 14 H 4.105507 3.700601 4.903639 4.059188 3.239353 15 H 4.108939 3.168288 4.702923 4.665682 2.968128 16 H 3.129840 2.620498 3.376674 3.847573 3.042884 6 7 8 9 10 6 H 0.000000 7 C 3.891837 0.000000 8 H 4.703663 1.079760 0.000000 9 H 3.377485 1.081825 1.804972 0.000000 10 C 4.003092 1.337221 2.129173 2.135347 0.000000 11 H 4.903696 2.113921 2.483154 3.098708 1.093634 12 C 3.509974 2.486457 3.477165 2.791895 1.466938 13 C 2.753355 2.995565 4.074099 2.788604 2.486456 14 H 4.247505 3.404569 4.291288 3.852964 2.164235 15 H 3.018848 4.074099 5.151750 3.823457 3.477165 16 H 2.416190 2.788601 3.823454 2.205247 2.791891 11 12 13 14 15 11 H 0.000000 12 C 2.164234 0.000000 13 C 3.404569 1.337221 0.000000 14 H 2.377658 1.093634 2.113922 0.000000 15 H 4.291288 2.129174 1.079760 2.483155 0.000000 16 H 3.852961 2.135347 1.081825 3.098708 1.804974 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): 4.0363819 3.0230950 2.0476549 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 139.2797473840 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.779898953544E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=4.64D-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 0.006176913 0.000009424 -0.002078236 2 6 0.006176484 -0.000024926 -0.002078637 3 1 0.000528710 -0.000003653 -0.000179534 4 1 0.000412674 -0.000002519 -0.000122567 5 1 0.000412681 0.000001425 -0.000122669 6 1 0.000528546 0.000002387 -0.000179552 7 6 -0.004728863 -0.000974410 0.001771460 8 1 -0.000658979 -0.000067621 0.000235922 9 1 -0.000314938 -0.000147988 0.000122435 10 6 -0.001355494 -0.000065066 0.000288099 11 1 -0.000060177 0.000037817 -0.000038132 12 6 -0.001355977 0.000068459 0.000288560 13 6 -0.004727605 0.000986273 0.001772388 14 1 -0.000060379 -0.000037662 -0.000038075 15 1 -0.000658972 0.000069267 0.000236035 16 1 -0.000314624 0.000148792 0.000122503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176913 RMS 0.001731916 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18016 # 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 1.790188 -0.666432 -0.364995 2 6 0 1.791734 0.662213 -0.365281 3 1 0 2.151559 -1.264653 0.459617 4 1 0 1.433326 -1.259843 -1.196214 5 1 0 1.436243 1.256096 -1.196751 6 1 0 2.154508 1.259948 0.459068 7 6 0 -0.622274 -1.499886 0.617784 8 1 0 -0.609930 -2.578318 0.564996 9 1 0 -0.075717 -1.107732 1.464825 10 6 0 -1.262856 -0.732045 -0.269631 11 1 0 -1.821382 -1.185192 -1.093734 12 6 0 -1.260968 0.735186 -0.269479 13 6 0 -0.618417 1.501191 0.618100 14 1 0 -1.818320 1.189941 -1.093491 15 1 0 -0.603298 2.579598 0.565537 16 1 0 -0.072875 1.107452 1.465060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328645 0.000000 3 H 1.080945 2.126674 0.000000 4 H 1.081856 2.124431 1.804898 0.000000 5 H 2.124431 1.081856 3.099904 2.515941 0.000000 6 H 2.126675 1.080946 2.524602 3.099905 1.804898 7 C 2.735046 3.386521 2.788280 2.752036 3.889147 8 H 3.206363 4.139377 3.059844 3.002521 4.689702 9 H 2.650394 3.157430 2.448638 3.062920 3.867517 10 C 3.055238 3.359111 3.531813 2.899401 3.478131 11 H 3.720700 4.122882 4.266553 3.257176 4.072176 12 C 3.359049 3.055077 4.021975 3.478247 2.899333 13 C 3.386214 2.734913 3.917624 3.889048 2.752342 14 H 4.122882 3.720387 4.919056 4.072493 3.256873 15 H 4.139006 3.206083 4.730615 4.689660 3.002839 16 H 3.157019 2.650501 3.403807 3.867184 3.063457 6 7 8 9 10 6 H 0.000000 7 C 3.918213 0.000000 8 H 4.731345 1.079793 0.000000 9 H 3.404609 1.081660 1.804910 0.000000 10 C 4.022116 1.336948 2.128764 2.135129 0.000000 11 H 4.919106 2.113335 2.481894 3.098317 1.093818 12 C 3.531521 2.488114 3.478434 2.794454 1.467232 13 C 2.787939 3.001079 4.079863 2.796058 2.488114 14 H 4.265994 3.405019 4.290752 3.854989 2.163635 15 H 3.059135 4.079863 5.157920 3.831900 3.478434 16 H 2.448778 2.796056 3.831898 2.215185 2.794451 11 12 13 14 15 11 H 0.000000 12 C 2.163634 0.000000 13 C 3.405019 1.336949 0.000000 14 H 2.375135 1.093818 2.113335 0.000000 15 H 4.290752 2.128764 1.079793 2.481894 0.000000 16 H 3.854986 2.135128 1.081660 3.098317 1.804911 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): 4.0234631 2.9700902 2.0224151 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 138.9560299577 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.770779222104E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.005399666 0.000002809 -0.001768047 2 6 0.005399215 -0.000016356 -0.001768388 3 1 0.000477019 -0.000002202 -0.000157904 4 1 0.000364774 -0.000001447 -0.000104717 5 1 0.000364758 0.000000477 -0.000104800 6 1 0.000476881 0.000001063 -0.000157925 7 6 -0.004029288 -0.000696160 0.001484998 8 1 -0.000534995 -0.000045184 0.000190184 9 1 -0.000291281 -0.000108753 0.000116391 10 6 -0.001328429 -0.000046893 0.000270003 11 1 -0.000057344 0.000027997 -0.000031358 12 6 -0.001328858 0.000050227 0.000270398 13 6 -0.004028531 0.000706259 0.001485750 14 1 -0.000057507 -0.000027847 -0.000031308 15 1 -0.000535027 0.000046517 0.000190280 16 1 -0.000291053 0.000109493 0.000116444 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399666 RMS 0.001498441 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44145 # 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 1.809547 -0.666364 -0.371225 2 6 0 1.811091 0.662097 -0.371512 3 1 0 2.171823 -1.264713 0.452860 4 1 0 1.448636 -1.259994 -1.200501 5 1 0 1.451552 1.256205 -1.201041 6 1 0 2.174766 1.259959 0.452310 7 6 0 -0.636466 -1.502103 0.623075 8 1 0 -0.631711 -2.580746 0.572783 9 1 0 -0.088158 -1.111849 1.469683 10 6 0 -1.267911 -0.732154 -0.268700 11 1 0 -1.824051 -1.184139 -1.095258 12 6 0 -1.266026 0.735308 -0.268547 13 6 0 -0.632607 1.503443 0.623393 14 1 0 -1.820996 1.188894 -1.095013 15 1 0 -0.625078 2.582081 0.573329 16 1 0 -0.085307 1.111600 1.469920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 H 1.080917 2.126573 0.000000 4 H 1.081828 2.124389 1.804613 0.000000 5 H 2.124389 1.081828 3.099872 2.516201 0.000000 6 H 2.126574 1.080918 2.524674 3.099873 1.804612 7 C 2.769489 3.415186 2.823440 2.780593 3.910944 8 H 3.242799 4.168333 3.099376 3.035913 4.712604 9 H 2.681172 3.184969 2.482904 3.084407 3.887307 10 C 3.079868 3.381532 3.554721 2.920017 3.495471 11 H 3.741035 4.140851 4.286044 3.275257 4.086079 12 C 3.381475 3.079709 4.042192 3.495591 2.919950 13 C 3.414886 2.769360 3.944185 3.910850 2.780900 14 H 4.140857 3.740725 4.935453 4.086401 3.274957 15 H 4.167970 3.242527 4.757624 4.712568 3.036236 16 H 3.184564 2.681278 3.431605 3.886977 3.084945 6 7 8 9 10 6 H 0.000000 7 C 3.944765 0.000000 8 H 4.758344 1.079825 0.000000 9 H 3.432397 1.081520 1.804865 0.000000 10 C 4.042326 1.336715 2.128411 2.134938 0.000000 11 H 4.935496 2.112848 2.480836 3.097979 1.093974 12 C 3.554425 2.489446 3.479426 2.796570 1.467463 13 C 2.823100 3.005549 4.084503 2.802211 2.489446 14 H 4.285484 3.405349 4.290236 3.856658 2.163128 15 H 3.098674 4.084503 5.162831 3.838860 3.479425 16 H 2.483037 2.802208 3.838858 2.223451 2.796567 11 12 13 14 15 11 H 0.000000 12 C 2.163128 0.000000 13 C 3.405349 1.336716 0.000000 14 H 2.373035 1.093974 2.112849 0.000000 15 H 4.290236 2.128412 1.079825 2.480837 0.000000 16 H 3.856655 2.134938 1.081520 3.097979 1.804866 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): 4.0123563 2.9174813 1.9974378 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 138.6366077675 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.762912805854E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=8.77D-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 0.004700768 -0.000001459 -0.001493020 2 6 0.004700324 -0.000010335 -0.001493315 3 1 0.000427168 -0.000001165 -0.000138030 4 1 0.000319723 -0.000000617 -0.000087848 5 1 0.000319689 -0.000000235 -0.000087916 6 1 0.000427050 0.000000146 -0.000138053 7 6 -0.003410098 -0.000469752 0.001235756 8 1 -0.000429260 -0.000028449 0.000152885 9 1 -0.000264633 -0.000075153 0.000107047 10 6 -0.001287486 -0.000033379 0.000247552 11 1 -0.000055848 0.000019690 -0.000024705 12 6 -0.001287867 0.000036617 0.000247888 13 6 -0.003409754 0.000478293 0.001236364 14 1 -0.000055978 -0.000019544 -0.000024659 15 1 -0.000429315 0.000029516 0.000152964 16 1 -0.000264482 0.000075824 0.000107089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700768 RMS 0.001291588 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70274 # 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 1.829119 -0.666312 -0.377323 2 6 0 1.830661 0.661996 -0.377611 3 1 0 2.192866 -1.264743 0.446029 4 1 0 1.464158 -1.260128 -1.204660 5 1 0 1.467072 1.256298 -1.205204 6 1 0 2.195803 1.259939 0.445478 7 6 0 -0.650396 -1.503792 0.628186 8 1 0 -0.651954 -2.582571 0.580076 9 1 0 -0.101190 -1.115055 1.474762 10 6 0 -1.273571 -0.732237 -0.267712 11 1 0 -1.827108 -1.183311 -1.096677 12 6 0 -1.271687 0.735405 -0.267557 13 6 0 -0.646536 1.505167 0.628507 14 1 0 -1.824059 1.188074 -1.096429 15 1 0 -0.645323 2.583957 0.580626 16 1 0 -0.098333 1.114840 1.475001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328309 0.000000 3 H 1.080897 2.126475 0.000000 4 H 1.081805 2.124357 1.804387 0.000000 5 H 2.124357 1.081804 3.099837 2.516427 0.000000 6 H 2.126476 1.080898 2.524684 3.099839 1.804387 7 C 2.803643 3.443531 2.859102 2.808920 3.932313 8 H 3.277863 4.196160 3.138096 3.067910 4.734386 9 H 2.712504 3.212669 2.518609 3.106551 3.907042 10 C 3.105326 3.404735 3.578991 2.941377 3.513444 11 H 3.762014 4.159505 4.306595 3.293932 4.100621 12 C 3.404682 3.105167 4.063610 3.513568 2.941311 13 C 3.443237 2.803519 3.970882 3.932224 2.809229 14 H 4.159516 3.761706 4.952896 4.100948 3.293635 15 H 4.195805 3.277598 4.783924 4.734358 3.068237 16 H 3.212269 2.712611 3.459883 3.906716 3.107089 6 7 8 9 10 6 H 0.000000 7 C 3.971453 0.000000 8 H 4.784634 1.079852 0.000000 9 H 3.460664 1.081404 1.804829 0.000000 10 C 4.063737 1.336517 2.128119 2.134770 0.000000 11 H 4.952931 2.112465 2.480003 3.097700 1.094099 12 C 3.578693 2.490454 3.480161 2.798203 1.467643 13 C 2.858763 3.008962 4.088029 2.806976 2.490454 14 H 4.306034 3.405573 4.289786 3.857941 2.162731 15 H 3.137401 4.088029 5.166533 3.844249 3.480160 16 H 2.518736 2.806974 3.844247 2.229897 2.798201 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 C 3.405573 1.336517 0.000000 14 H 2.371388 1.094099 2.112466 0.000000 15 H 4.289787 2.128119 1.079852 2.480004 0.000000 16 H 3.857938 2.134770 1.081404 3.097700 1.804830 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): 4.0030683 2.8653536 1.9727396 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 138.3220044719 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.756151208521E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-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 0.004076446 -0.000004163 -0.001251355 2 6 0.004076026 -0.000006070 -0.001251614 3 1 0.000380167 -0.000000413 -0.000120153 4 1 0.000277956 0.000000055 -0.000072192 5 1 0.000277912 -0.000000797 -0.000072247 6 1 0.000380068 -0.000000492 -0.000120175 7 6 -0.002868245 -0.000293302 0.001020210 8 1 -0.000341541 -0.000016328 0.000122913 9 1 -0.000236004 -0.000047950 0.000095263 10 6 -0.001232768 -0.000023279 0.000223233 11 1 -0.000055531 0.000012989 -0.000018207 12 6 -0.001233110 0.000026387 0.000223521 13 6 -0.002868215 0.000300484 0.001020697 14 1 -0.000055633 -0.000012843 -0.000018168 15 1 -0.000341609 0.000017174 0.000122979 16 1 -0.000235916 0.000048547 0.000095296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076446 RMS 0.001109673 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334872 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96403 # 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 1.848891 -0.666272 -0.383264 2 6 0 1.850431 0.661906 -0.383554 3 1 0 2.214669 -1.264751 0.439138 4 1 0 1.479804 -1.260248 -1.208630 5 1 0 1.482716 1.256376 -1.209176 6 1 0 2.217599 1.259895 0.438585 7 6 0 -0.664033 -1.504972 0.633093 8 1 0 -0.670700 -2.583840 0.586928 9 1 0 -0.114614 -1.117339 1.479919 10 6 0 -1.279848 -0.732299 -0.266671 11 1 0 -1.830675 -1.182710 -1.097923 12 6 0 -1.277965 0.735483 -0.266515 13 6 0 -0.660173 1.506381 0.633417 14 1 0 -1.827631 1.187482 -1.097672 15 1 0 -0.664071 2.585272 0.587481 16 1 0 -0.111753 1.117158 1.480160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328179 0.000000 3 H 1.080886 2.126381 0.000000 4 H 1.081786 2.124333 1.804213 0.000000 5 H 2.124333 1.081786 3.099802 2.516626 0.000000 6 H 2.126382 1.080887 2.524648 3.099803 1.804213 7 C 2.837461 3.471521 2.895211 2.836877 3.953167 8 H 3.311597 4.222890 3.176034 3.098482 4.755044 9 H 2.744133 3.240316 2.555488 3.129039 3.926477 10 C 3.131606 3.428719 3.604625 2.963392 3.531983 11 H 3.783735 4.178931 4.328290 3.313237 4.115833 12 C 3.428670 3.131449 4.086242 3.532111 2.963326 13 C 3.471234 2.837340 3.997704 3.953084 2.837186 14 H 4.178947 3.783429 4.971461 4.116166 3.312941 15 H 4.222542 3.311339 4.809556 4.755023 3.098813 16 H 3.239922 2.744239 3.488475 3.926156 3.129576 6 7 8 9 10 6 H 0.000000 7 C 3.998265 0.000000 8 H 4.810257 1.079875 0.000000 9 H 3.489246 1.081311 1.804796 0.000000 10 C 4.086363 1.336348 2.127885 2.134620 0.000000 11 H 4.971489 2.112184 2.479401 3.097484 1.094194 12 C 3.604323 2.491153 3.480666 2.799351 1.467783 13 C 2.894873 3.011356 4.090499 2.810358 2.491153 14 H 4.327727 3.405704 4.289433 3.858835 2.162450 15 H 3.175346 4.090498 5.169116 3.848075 3.480666 16 H 2.555608 2.810356 3.848074 2.234499 2.799349 11 12 13 14 15 11 H 0.000000 12 C 2.162450 0.000000 13 C 3.405704 1.336349 0.000000 14 H 2.370194 1.094193 2.112185 0.000000 15 H 4.289433 2.127885 1.079875 2.479401 0.000000 16 H 3.858833 2.134620 1.081311 3.097484 1.804797 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): 3.9955531 2.8138086 1.9483272 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 138.0126036292 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.750356159858E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=2.07D-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=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 0.003522402 -0.000005876 -0.001040914 2 6 0.003522012 -0.000002973 -0.001041141 3 1 0.000336731 0.000000167 -0.000104420 4 1 0.000239644 0.000000640 -0.000057819 5 1 0.000239597 -0.000001282 -0.000057863 6 1 0.000336648 -0.000000968 -0.000104442 7 6 -0.002399293 -0.000163362 0.000834576 8 1 -0.000270490 -0.000007892 0.000098863 9 1 -0.000206550 -0.000027342 0.000082050 10 6 -0.001165851 -0.000015720 0.000199490 11 1 -0.000056029 0.000007881 -0.000012053 12 6 -0.001166150 0.000018667 0.000199730 13 6 -0.002399489 0.000169372 0.000834971 14 1 -0.000056109 -0.000007735 -0.000012020 15 1 -0.000270566 0.000008562 0.000098919 16 1 -0.000206508 0.000027863 0.000082074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522402 RMS 0.000950714 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279770 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22532 # 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 1.868845 -0.666242 -0.389023 2 6 0 1.870382 0.661826 -0.389315 3 1 0 2.237234 -1.264743 0.432190 4 1 0 1.495468 -1.260356 -1.212340 5 1 0 1.498378 1.256441 -1.212889 6 1 0 2.240158 1.259833 0.431636 7 6 0 -0.677349 -1.505690 0.637766 8 1 0 -0.688054 -2.584618 0.593372 9 1 0 -0.128208 -1.118762 1.485001 10 6 0 -1.286739 -0.732344 -0.265575 11 1 0 -1.834883 -1.182319 -1.098920 12 6 0 -1.284859 0.735545 -0.265418 13 6 0 -0.673491 1.507133 0.638092 14 1 0 -1.831845 1.187102 -1.098668 15 1 0 -0.681430 2.586094 0.593929 16 1 0 -0.125345 1.118615 1.485244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328069 0.000000 3 H 1.080882 2.126292 0.000000 4 H 1.081772 2.124315 1.804083 0.000000 5 H 2.124314 1.081772 3.099769 2.516799 0.000000 6 H 2.126293 1.080883 2.524578 3.099770 1.804082 7 C 2.870901 3.499136 2.931742 2.864300 3.973422 8 H 3.344099 4.248607 3.213310 3.127625 4.774600 9 H 2.775781 3.267708 2.593268 3.151511 3.945375 10 C 3.158690 3.453467 3.631627 2.985940 3.550993 11 H 3.806296 4.199214 4.351234 3.333196 4.131727 12 C 3.453423 3.158533 4.110103 3.551126 2.985874 13 C 3.498856 2.870784 4.024676 3.973346 2.864610 14 H 4.199236 3.805993 4.991240 4.132067 3.332902 15 H 4.248268 3.343848 4.834636 4.774586 3.127959 16 H 3.267321 2.775888 3.517257 3.945059 3.152046 6 7 8 9 10 6 H 0.000000 7 C 4.025228 0.000000 8 H 4.835327 1.079894 0.000000 9 H 3.518018 1.081239 1.804762 0.000000 10 C 4.110217 1.336206 2.127706 2.134486 0.000000 11 H 4.991260 2.111998 2.479015 3.097326 1.094259 12 C 3.631323 2.491575 3.480974 2.800046 1.467890 13 C 2.931405 3.012826 4.092021 2.812457 2.491574 14 H 4.350670 3.405759 4.289187 3.859369 2.162280 15 H 3.212629 4.092021 5.170716 3.850457 3.480973 16 H 2.593384 2.812455 3.850456 2.237378 2.800045 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 C 3.405759 1.336206 0.000000 14 H 2.369423 1.094259 2.111998 0.000000 15 H 4.289187 2.127706 1.079894 2.479015 0.000000 16 H 3.859368 2.134486 1.081239 3.097326 1.804762 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): 3.9897050 2.7629541 1.9241929 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 137.7085797850 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.745401591357E-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=1.33D-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=1.33D-07 Max=9.54D-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 0.003033794 -0.000007023 -0.000859226 2 6 0.003033445 -0.000000608 -0.000859428 3 1 0.000297293 0.000000676 -0.000090912 4 1 0.000204788 0.000001204 -0.000044661 5 1 0.000204739 -0.000001755 -0.000044698 6 1 0.000297224 -0.000001383 -0.000090932 7 6 -0.001997475 -0.000074667 0.000675154 8 1 -0.000214008 -0.000002388 0.000079321 9 1 -0.000177427 -0.000012963 0.000068422 10 6 -0.001089474 -0.000010078 0.000178196 11 1 -0.000056893 0.000004251 -0.000006472 12 6 -0.001089741 0.000012837 0.000178397 13 6 -0.001997808 0.000079673 0.000675474 14 1 -0.000056954 -0.000004103 -0.000006444 15 1 -0.000214084 0.000002916 0.000079368 16 1 -0.000177418 0.000013410 0.000068442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033794 RMS 0.000812542 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247988 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48661 # 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 1.888962 -0.666220 -0.394574 2 6 0 1.890497 0.661753 -0.394866 3 1 0 2.260596 -1.264725 0.425176 4 1 0 1.511019 -1.260452 -1.215706 5 1 0 1.513925 1.256496 -1.216259 6 1 0 2.263514 1.259759 0.424620 7 6 0 -0.690326 -1.506023 0.642166 8 1 0 -0.704165 -2.584995 0.599413 9 1 0 -0.141742 -1.119449 1.489854 10 6 0 -1.294236 -0.732375 -0.264413 11 1 0 -1.839863 -1.182107 -1.099593 12 6 0 -1.292357 0.735596 -0.264254 13 6 0 -0.686470 1.507498 0.642494 14 1 0 -1.836829 1.186903 -1.099338 15 1 0 -0.697546 2.586511 0.599973 16 1 0 -0.138879 1.119337 1.490098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327974 0.000000 3 H 1.080884 2.126208 0.000000 4 H 1.081763 2.124301 1.803990 0.000000 5 H 2.124301 1.081763 3.099738 2.516949 0.000000 6 H 2.126209 1.080884 2.524486 3.099739 1.803989 7 C 2.903933 3.526377 2.968712 2.891006 3.992991 8 H 3.375502 4.273434 3.250120 3.155331 4.793082 9 H 2.807178 3.294670 2.631706 3.173572 3.963508 10 C 3.186545 3.478956 3.660022 3.008867 3.570349 11 H 3.829795 4.220432 4.375559 3.353809 4.148288 12 C 3.478917 3.186389 4.135223 3.570488 3.008799 13 C 3.526105 2.903819 4.051870 3.992921 2.891316 14 H 4.220459 3.829494 5.012336 4.148635 3.353516 15 H 4.273103 3.375258 4.859339 4.793076 3.155669 16 H 3.294290 2.807284 3.546166 3.963198 3.174106 6 7 8 9 10 6 H 0.000000 7 C 4.052413 0.000000 8 H 4.860021 1.079907 0.000000 9 H 3.546917 1.081184 1.804724 0.000000 10 C 4.135330 1.336085 2.127575 2.134366 0.000000 11 H 5.012349 2.111891 2.478815 3.097221 1.094301 12 C 3.659715 2.491765 3.481122 2.800358 1.467972 13 C 2.968376 3.013524 4.092758 2.813468 2.491765 14 H 4.374994 3.405754 4.289044 3.859598 2.162207 15 H 3.249446 4.092758 5.171511 3.851617 3.481122 16 H 2.631817 2.813467 3.851615 2.238788 2.800356 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405754 1.336085 0.000000 14 H 2.369012 1.094300 2.111891 0.000000 15 H 4.289044 2.127575 1.079907 2.478815 0.000000 16 H 3.859597 2.134366 1.081184 3.097221 1.804725 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): 3.9853627 2.7128958 1.9003132 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 137.4098799697 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.741174470349E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.54D-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=1.52D-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=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-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 0.002605385 -0.000007929 -0.000703577 2 6 0.002605075 0.000001367 -0.000703754 3 1 0.000262002 0.000001211 -0.000079664 4 1 0.000173268 0.000001823 -0.000032546 5 1 0.000173221 -0.000002291 -0.000032576 6 1 0.000261945 -0.000001834 -0.000079684 7 6 -0.001656002 -0.000020243 0.000538636 8 1 -0.000169652 0.000000820 0.000063112 9 1 -0.000149631 -0.000003962 0.000055241 10 6 -0.001007074 -0.000005850 0.000160299 11 1 -0.000057708 0.000001887 -0.000001640 12 6 -0.001007306 0.000008403 0.000160465 13 6 -0.001656401 0.000024398 0.000538899 14 1 -0.000057755 -0.000001738 -0.000001618 15 1 -0.000169724 -0.000000401 0.000063151 16 1 -0.000149643 0.000004340 0.000055256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605385 RMS 0.000692941 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261632 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74791 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909225 -0.666205 -0.399889 2 6 0 1.910757 0.661687 -0.400183 3 1 0 2.284831 -1.264701 0.418064 4 1 0 1.526291 -1.260537 -1.218627 5 1 0 1.529194 1.256539 -1.219183 6 1 0 2.287743 1.259678 0.417506 7 6 0 -0.702946 -1.506066 0.646250 8 1 0 -0.719197 -2.585074 0.605015 9 1 0 -0.154992 -1.119580 1.494333 10 6 0 -1.302322 -0.732397 -0.263164 11 1 0 -1.845740 -1.182032 -1.099864 12 6 0 -1.300446 0.735637 -0.263004 13 6 0 -0.699094 1.507573 0.646580 14 1 0 -1.842709 1.186843 -1.099607 15 1 0 -0.712584 2.586627 0.605580 16 1 0 -0.152131 1.119501 1.494578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327894 0.000000 3 H 1.080890 2.126130 0.000000 4 H 1.081758 2.124291 1.803928 0.000000 5 H 2.124291 1.081758 3.099712 2.517078 0.000000 6 H 2.126131 1.080891 2.524380 3.099713 1.803928 7 C 2.936530 3.553255 3.006183 2.916771 4.011767 8 H 3.405949 4.297503 3.286718 3.181554 4.810504 9 H 2.838066 3.321058 2.670609 3.194799 3.980653 10 C 3.215138 3.505157 3.689863 3.031979 3.589892 11 H 3.854323 4.242655 4.401426 3.375035 4.165459 12 C 3.505123 3.214982 4.161660 3.590038 3.031910 13 C 3.552990 2.936419 4.079403 4.011704 2.917080 14 H 4.242688 3.854023 5.034877 4.165814 3.374742 15 H 4.297181 3.405711 4.883891 4.810506 3.181896 16 H 3.320684 2.838172 3.575204 3.980348 3.195330 6 7 8 9 10 6 H 0.000000 7 C 4.079937 0.000000 8 H 4.884563 1.079917 0.000000 9 H 3.575945 1.081143 1.804684 0.000000 10 C 4.161760 1.335983 2.127483 2.134262 0.000000 11 H 5.034882 2.111845 2.478758 3.097158 1.094323 12 C 3.689554 2.491783 3.481154 2.800380 1.468036 13 C 3.005848 3.013642 4.092907 2.813657 2.491783 14 H 4.400861 3.405707 4.288983 3.859599 2.162207 15 H 3.286051 4.092907 5.171705 3.851852 3.481153 16 H 2.670716 2.813656 3.851851 2.239083 2.800379 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405707 1.335983 0.000000 14 H 2.368878 1.094322 2.111846 0.000000 15 H 4.288983 2.127483 1.079917 2.478758 0.000000 16 H 3.859598 2.134262 1.081143 3.097158 1.804684 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): 3.9823296 2.6637314 1.8766543 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 137.1162838745 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.737574579403E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=9.69D-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 0.002231656 -0.000008864 -0.000571110 2 6 0.002231388 0.000003235 -0.000571269 3 1 0.000230796 0.000001885 -0.000070718 4 1 0.000144950 0.000002586 -0.000021204 5 1 0.000144904 -0.000002979 -0.000021229 6 1 0.000230747 -0.000002434 -0.000070735 7 6 -0.001367562 0.000008021 0.000422252 8 1 -0.000134993 0.000002313 0.000049434 9 1 -0.000123907 0.000000836 0.000043102 10 6 -0.000922215 -0.000002678 0.000145780 11 1 -0.000058174 0.000000517 0.000002356 12 6 -0.000922417 0.000005017 0.000145917 13 6 -0.001367973 -0.000004584 0.000422470 14 1 -0.000058210 -0.000000368 0.000002375 15 1 -0.000135060 -0.000001980 0.000049467 16 1 -0.000123929 -0.000000523 0.000043115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231656 RMS 0.000589780 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394088 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00920 # 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 1.929614 -0.666196 -0.404938 2 6 0 1.931143 0.661627 -0.405233 3 1 0 2.310061 -1.264676 0.410801 4 1 0 1.541076 -1.260611 -1.220972 5 1 0 1.543975 1.256573 -1.221531 6 1 0 2.312968 1.259592 0.410240 7 6 0 -0.715194 -1.505923 0.649968 8 1 0 -0.733304 -2.584960 0.610119 9 1 0 -0.167746 -1.119351 1.498301 10 6 0 -1.310985 -0.732410 -0.261805 11 1 0 -1.852630 -1.182047 -1.099665 12 6 0 -1.309110 0.735673 -0.261644 13 6 0 -0.711346 1.507460 0.650299 14 1 0 -1.849603 1.186876 -1.099405 15 1 0 -0.726698 2.586549 0.610687 16 1 0 -0.164888 1.119305 1.498548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327824 0.000000 3 H 1.080901 2.126060 0.000000 4 H 1.081759 2.124284 1.803895 0.000000 5 H 2.124284 1.081759 3.099692 2.517186 0.000000 6 H 2.126061 1.080902 2.524269 3.099693 1.803895 7 C 2.968666 3.579780 3.044269 2.941318 4.029607 8 H 3.435568 4.320943 3.323395 3.206182 4.826833 9 H 2.868203 3.346739 2.709853 3.214728 3.996560 10 C 3.244434 3.532040 3.721247 3.055037 3.609421 11 H 3.879964 4.265948 4.429033 3.396783 4.183138 12 C 3.532011 3.244278 4.189508 3.609573 3.054965 13 C 3.579522 2.968558 4.107432 4.029551 2.941626 14 H 4.265987 3.879666 5.059015 4.183501 3.396490 15 H 4.320629 3.435337 4.908543 4.826844 3.206527 16 H 3.346372 2.868309 3.604432 3.996261 3.215257 6 7 8 9 10 6 H 0.000000 7 C 4.107956 0.000000 8 H 4.909206 1.079925 0.000000 9 H 3.605161 1.081113 1.804642 0.000000 10 C 4.189600 1.335896 2.127418 2.134172 0.000000 11 H 5.059014 2.111841 2.478793 3.097127 1.094332 12 C 3.720936 2.491691 3.481110 2.800220 1.468084 13 C 3.043936 3.013385 4.092676 2.813316 2.491690 14 H 4.428467 3.405636 4.288979 3.859457 2.162254 15 H 3.322735 4.092676 5.171513 3.851491 3.481109 16 H 2.709956 2.813315 3.851490 2.238658 2.800219 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 C 3.405636 1.335896 0.000000 14 H 2.368924 1.094332 2.111841 0.000000 15 H 4.288979 2.127418 1.079925 2.478794 0.000000 16 H 3.859456 2.134172 1.081114 3.097127 1.804642 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): 3.9804058 2.6155496 1.8531823 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 136.8275394309 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.734513540616E-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=1.34D-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=9.71D-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 0.001907102 -0.000010102 -0.000458983 2 6 0.001906877 0.000005284 -0.000459126 3 1 0.000203408 0.000002842 -0.000064174 4 1 0.000119712 0.000003624 -0.000010261 5 1 0.000119668 -0.000003951 -0.000010281 6 1 0.000203366 -0.000003326 -0.000064188 7 6 -0.001124890 0.000018479 0.000323741 8 1 -0.000107861 0.000002647 0.000037843 9 1 -0.000100711 0.000002727 0.000032307 10 6 -0.000838139 -0.000000313 0.000133902 11 1 -0.000058128 -0.000000149 0.000005539 12 6 -0.000838313 0.000002439 0.000134013 13 6 -0.001125279 -0.000015645 0.000323926 14 1 -0.000058155 0.000000297 0.000005554 15 1 -0.000107919 -0.000002380 0.000037870 16 1 -0.000100736 -0.000002473 0.000032318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907102 RMS 0.000501106 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829077 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27049 # 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 1.950106 -0.666192 -0.409687 2 6 0 1.951633 0.661571 -0.409984 3 1 0 2.336466 -1.264652 0.403303 4 1 0 1.555108 -1.260674 -1.222575 5 1 0 1.558002 1.256597 -1.223137 6 1 0 2.339367 1.259504 0.402740 7 6 0 -0.727046 -1.505686 0.653267 8 1 0 -0.746613 -2.584749 0.614652 9 1 0 -0.179800 -1.118946 1.501627 10 6 0 -1.320212 -0.732417 -0.260313 11 1 0 -1.860647 -1.182107 -1.098929 12 6 0 -1.318339 0.735703 -0.260151 13 6 0 -0.723203 1.507253 0.653601 14 1 0 -1.857624 1.186956 -1.098667 15 1 0 -0.740014 2.586371 0.615223 16 1 0 -0.176945 1.118930 1.501875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327764 0.000000 3 H 1.080917 2.125997 0.000000 4 H 1.081767 2.124279 1.803889 0.000000 5 H 2.124279 1.081766 3.099678 2.517273 0.000000 6 H 2.125998 1.080917 2.524158 3.099679 1.803888 7 C 3.000294 3.605943 3.083129 2.964294 4.046300 8 H 3.464452 4.343846 3.360461 3.229008 4.841968 9 H 2.897345 3.371573 2.749389 3.232842 4.010923 10 C 3.274398 3.559575 3.754325 3.077738 3.628681 11 H 3.906797 4.290370 4.458618 3.418895 4.201175 12 C 3.559551 3.274242 4.218908 3.628840 3.077663 13 C 3.605693 3.000190 4.136143 4.046252 2.964602 14 H 4.290415 3.906501 5.084947 4.201545 3.418602 15 H 4.343542 3.464227 4.933560 4.841988 3.229357 16 H 3.371213 2.897452 3.633945 4.010630 3.233370 6 7 8 9 10 6 H 0.000000 7 C 4.136657 0.000000 8 H 4.934213 1.079931 0.000000 9 H 3.634664 1.081093 1.804599 0.000000 10 C 4.218994 1.335821 2.127372 2.134099 0.000000 11 H 5.084938 2.111858 2.478877 3.097116 1.094334 12 C 3.754012 2.491542 3.481027 2.799975 1.468121 13 C 3.082798 3.012941 4.092254 2.812714 2.491542 14 H 4.458051 3.405554 4.289005 3.859250 2.162323 15 H 3.359809 4.092254 5.171124 3.850835 3.481027 16 H 2.749488 2.812714 3.850834 2.237879 2.799974 11 12 13 14 15 11 H 0.000000 12 C 2.162323 0.000000 13 C 3.405554 1.335822 0.000000 14 H 2.369065 1.094334 2.111858 0.000000 15 H 4.289005 2.127372 1.079931 2.478877 0.000000 16 H 3.859250 2.134099 1.081093 3.097116 1.804600 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): 3.9794267 2.5684352 1.8298757 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 136.5435463666 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.731913484399E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-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 0.001626443 -0.000011985 -0.000364479 2 6 0.001626256 0.000007869 -0.000364607 3 1 0.000179412 0.000004293 -0.000060263 4 1 0.000097502 0.000005134 0.000000809 5 1 0.000097459 -0.000005401 0.000000795 6 1 0.000179371 -0.000004722 -0.000060276 7 6 -0.000921233 0.000018679 0.000241128 8 1 -0.000086460 0.000002327 0.000028125 9 1 -0.000080253 0.000002910 0.000022909 10 6 -0.000757460 0.000001389 0.000123681 11 1 -0.000057518 -0.000000377 0.000008021 12 6 -0.000757612 0.000000531 0.000123771 13 6 -0.000921579 -0.000016351 0.000241286 14 1 -0.000057540 0.000000522 0.000008033 15 1 -0.000086511 -0.000002113 0.000028149 16 1 -0.000080276 -0.000002706 0.000022918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626443 RMS 0.000425179 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978807 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53177 # 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 1.970669 -0.666192 -0.414096 2 6 0 1.972193 0.661519 -0.414394 3 1 0 2.364281 -1.264632 0.395449 4 1 0 1.568046 -1.260724 -1.223218 5 1 0 1.570936 1.256611 -1.223783 6 1 0 2.367177 1.259418 0.394884 7 6 0 -0.738467 -1.505427 0.656094 8 1 0 -0.759206 -2.584512 0.618546 9 1 0 -0.190954 -1.118506 1.504181 10 6 0 -1.329999 -0.732419 -0.258672 11 1 0 -1.869901 -1.182179 -1.097594 12 6 0 -1.328128 0.735730 -0.258509 13 6 0 -0.734628 1.507024 0.656429 14 1 0 -1.866880 1.187051 -1.097331 15 1 0 -0.752615 2.586166 0.619121 16 1 0 -0.188103 1.118519 1.504431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327712 0.000000 3 H 1.080937 2.125944 0.000000 4 H 1.081782 2.124277 1.803910 0.000000 5 H 2.124277 1.081782 3.099674 2.517337 0.000000 6 H 2.125945 1.080937 2.524052 3.099674 1.803909 7 C 3.031343 3.631705 3.122973 2.985247 4.061544 8 H 3.492638 4.366260 3.398239 3.249710 4.855715 9 H 2.925233 3.395383 2.789241 3.248541 4.023336 10 C 3.304989 3.587727 3.789305 3.099698 3.647342 11 H 3.934893 4.315978 4.490464 3.441138 4.219358 12 C 3.587709 3.304834 4.250058 3.647509 3.099620 13 C 3.631463 3.031241 4.165744 4.061504 2.985554 14 H 4.316028 3.934599 5.112912 4.219736 3.440844 15 H 4.365964 3.492420 4.959205 4.855744 3.250062 16 H 3.395031 2.925340 3.663865 4.023050 3.249067 6 7 8 9 10 6 H 0.000000 7 C 4.166248 0.000000 8 H 4.959848 1.079937 0.000000 9 H 3.664573 1.081079 1.804559 0.000000 10 C 4.250136 1.335757 2.127337 2.134043 0.000000 11 H 5.112896 2.111883 2.478975 3.097120 1.094334 12 C 3.788990 2.491382 3.480934 2.799720 1.468150 13 C 3.122644 3.012453 4.091785 2.812058 2.491381 14 H 4.489897 3.405474 4.289040 3.859040 2.162396 15 H 3.397593 4.091785 5.170682 3.850116 3.480934 16 H 2.789337 2.812058 3.850115 2.237027 2.799719 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 C 3.405474 1.335757 0.000000 14 H 2.369233 1.094334 2.111883 0.000000 15 H 4.289040 2.127337 1.079937 2.478975 0.000000 16 H 3.859040 2.134043 1.081079 3.097120 1.804559 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): 3.9792951 2.5224775 1.8067377 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 136.2645395139 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.729705682847E-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 0.001384780 -0.000015005 -0.000285087 2 6 0.001384627 0.000011493 -0.000285202 3 1 0.000158195 0.000006565 -0.000059460 4 1 0.000078411 0.000007426 0.000012764 5 1 0.000078367 -0.000007641 0.000012752 6 1 0.000158156 -0.000006945 -0.000059466 7 6 -0.000750660 0.000014499 0.000172493 8 1 -0.000069401 0.000001761 0.000020151 9 1 -0.000062570 0.000002308 0.000014773 10 6 -0.000682015 0.000002457 0.000114321 11 1 -0.000056365 -0.000000364 0.000009987 12 6 -0.000682148 -0.000000730 0.000114395 13 6 -0.000750957 -0.000012594 0.000172630 14 1 -0.000056382 0.000000506 0.000009997 15 1 -0.000069444 -0.000001588 0.000020171 16 1 -0.000062593 -0.000002147 0.000014781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384780 RMS 0.000360468 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563242 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79304 # 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 1.991252 -0.666196 -0.418114 2 6 0 1.992773 0.661471 -0.418414 3 1 0 2.393805 -1.264619 0.387070 4 1 0 1.579460 -1.260761 -1.222620 5 1 0 1.582345 1.256614 -1.223188 6 1 0 2.396696 1.259334 0.386502 7 6 0 -0.749404 -1.505190 0.658392 8 1 0 -0.771118 -2.584294 0.621752 9 1 0 -0.201004 -1.118115 1.505826 10 6 0 -1.340344 -0.732417 -0.256874 11 1 0 -1.880497 -1.182242 -1.095600 12 6 0 -1.338474 0.735754 -0.256710 13 6 0 -0.745569 1.506815 0.658730 14 1 0 -1.877480 1.187141 -1.095335 15 1 0 -0.764534 2.585978 0.622331 16 1 0 -0.198157 1.118153 1.506077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327667 0.000000 3 H 1.080964 2.125901 0.000000 4 H 1.081808 2.124276 1.803962 0.000000 5 H 2.124276 1.081808 3.099681 2.517377 0.000000 6 H 2.125901 1.080964 2.523955 3.099681 1.803961 7 C 3.061694 3.656975 3.164057 3.003591 4.074919 8 H 3.520101 4.388170 3.437057 3.267823 4.867769 9 H 2.951570 3.417936 2.829508 3.261107 4.033261 10 C 3.336152 3.616447 3.826457 3.120427 3.664985 11 H 3.964307 4.342820 4.524905 3.463178 4.237402 12 C 3.616433 3.335997 4.283207 3.665159 3.120346 13 C 3.656741 3.061596 4.196465 4.074888 3.003898 14 H 4.342875 3.964014 5.143202 4.237789 3.462883 15 H 4.387883 3.519890 4.985735 4.867808 3.268178 16 H 3.417591 2.951678 3.694327 4.032982 3.261633 6 7 8 9 10 6 H 0.000000 7 C 4.196959 0.000000 8 H 4.986368 1.079944 0.000000 9 H 3.695023 1.081071 1.804522 0.000000 10 C 4.283278 1.335702 2.127310 2.134003 0.000000 11 H 5.143180 2.111908 2.479066 3.097132 1.094335 12 C 3.826141 2.491234 3.480849 2.799500 1.468172 13 C 3.163730 3.012008 4.091356 2.811472 2.491234 14 H 4.524337 3.405402 4.289073 3.858862 2.162460 15 H 3.436419 4.091356 5.170277 3.849472 3.480848 16 H 2.829601 2.811472 3.849472 2.236270 2.799500 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 C 3.405402 1.335702 0.000000 14 H 2.369385 1.094335 2.111908 0.000000 15 H 4.289073 2.127310 1.079944 2.479066 0.000000 16 H 3.858861 2.134003 1.081071 3.097132 1.804522 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): 3.9799984 2.4777832 1.7838038 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 135.9912330980 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.727829277906E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=9.64D-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 0.001177683 -0.000019921 -0.000218540 2 6 0.001177571 0.000016929 -0.000218646 3 1 0.000138918 0.000010164 -0.000062600 4 1 0.000062763 0.000010996 0.000026710 5 1 0.000062714 -0.000011165 0.000026702 6 1 0.000138876 -0.000010502 -0.000062602 7 6 -0.000608173 0.000009758 0.000115817 8 1 -0.000055664 0.000001218 0.000013761 9 1 -0.000047598 0.000001497 0.000007648 10 6 -0.000612901 0.000002841 0.000105481 11 1 -0.000054710 -0.000000224 0.000011676 12 6 -0.000613013 -0.000001292 0.000105537 13 6 -0.000608428 -0.000008206 0.000115939 14 1 -0.000054723 0.000000360 0.000011684 15 1 -0.000055700 -0.000001080 0.000013778 16 1 -0.000047617 -0.000001373 0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177683 RMS 0.000305652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011454911 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05429 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011780 -0.666203 -0.421681 2 6 0 2.013299 0.661425 -0.421982 3 1 0 2.425396 -1.264616 0.377934 4 1 0 1.588812 -1.260780 -1.220414 5 1 0 1.591692 1.256606 -1.220985 6 1 0 2.428282 1.259254 0.377363 7 6 0 -0.759783 -1.504993 0.660103 8 1 0 -0.782337 -2.584113 0.624231 9 1 0 -0.209738 -1.117804 1.506416 10 6 0 -1.351239 -0.732412 -0.254923 11 1 0 -1.892536 -1.182287 -1.092888 12 6 0 -1.349372 0.735776 -0.254757 13 6 0 -0.755953 1.506644 0.660443 14 1 0 -1.889521 1.187216 -1.092622 15 1 0 -0.775760 2.585826 0.624813 16 1 0 -0.206895 1.117866 1.506669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327629 0.000000 3 H 1.081000 2.125870 0.000000 4 H 1.081849 2.124278 1.804052 0.000000 5 H 2.124277 1.081849 3.099704 2.517388 0.000000 6 H 2.125871 1.081000 2.523871 3.099705 1.804052 7 C 3.091178 3.681611 3.206675 3.018588 4.085873 8 H 3.546745 4.409497 3.477253 3.282723 4.877700 9 H 2.976011 3.438935 2.870358 3.269682 4.040011 10 C 3.367802 3.645656 3.866100 3.139307 3.681075 11 H 3.995065 4.370920 4.562306 3.484567 4.254933 12 C 3.645648 3.367647 4.318650 3.681257 3.139222 13 C 3.681385 3.091083 4.228554 4.085851 3.018894 14 H 4.370981 3.994774 5.176150 4.255328 3.484270 15 H 4.409219 3.546540 5.013407 4.877749 3.283081 16 H 3.438597 2.976121 3.725482 4.039740 3.270208 6 7 8 9 10 6 H 0.000000 7 C 4.229037 0.000000 8 H 5.014029 1.079951 0.000000 9 H 3.726166 1.081069 1.804489 0.000000 10 C 4.318715 1.335655 2.127289 2.133980 0.000000 11 H 5.176121 2.111930 2.479144 3.097152 1.094338 12 C 3.865782 2.491111 3.480777 2.799332 1.468189 13 C 3.206350 3.011640 4.091002 2.811005 2.491110 14 H 4.561739 3.405340 4.289098 3.858729 2.162512 15 H 3.476623 4.091002 5.169943 3.848959 3.480777 16 H 2.870449 2.811005 3.848958 2.235672 2.799332 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 C 3.405340 1.335655 0.000000 14 H 2.369506 1.094338 2.111930 0.000000 15 H 4.289098 2.127289 1.079951 2.479144 0.000000 16 H 3.858729 2.133980 1.081069 3.097152 1.804490 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): 3.9816056 2.4344942 1.7611466 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 135.7249213537 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000363 0.000000 -0.000040 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) = 0.726230075575E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=2.30D-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 0.001001247 -0.000027890 -0.000162840 2 6 0.001001177 0.000025343 -0.000162940 3 1 0.000120380 0.000015877 -0.000071054 4 1 0.000051267 0.000016607 0.000044259 5 1 0.000051210 -0.000016741 0.000044259 6 1 0.000120328 -0.000016177 -0.000071054 7 6 -0.000489698 0.000006425 0.000068995 8 1 -0.000044519 0.000000836 0.000008733 9 1 -0.000035226 0.000000727 0.000001218 10 6 -0.000550590 0.000002414 0.000097290 11 1 -0.000052585 0.000000011 0.000013361 12 6 -0.000550686 -0.000001027 0.000097333 13 6 -0.000489917 -0.000005166 0.000069101 14 1 -0.000052596 0.000000119 0.000013367 15 1 -0.000044551 -0.000000723 0.000008748 16 1 -0.000035241 -0.000000634 0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001247 RMS 0.000259644 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020485096 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31553 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032140 -0.666212 -0.424723 2 6 0 2.033657 0.661383 -0.425026 3 1 0 2.459443 -1.264623 0.367733 4 1 0 1.595460 -1.260780 -1.216134 5 1 0 1.598336 1.256585 -1.216709 6 1 0 2.462323 1.259178 0.367158 7 6 0 -0.769507 -1.504836 0.661162 8 1 0 -0.792809 -2.583970 0.625951 9 1 0 -0.216934 -1.117574 1.505800 10 6 0 -1.362665 -0.732404 -0.252829 11 1 0 -1.906093 -1.182314 -1.089403 12 6 0 -1.360800 0.735797 -0.252663 13 6 0 -0.765682 1.506512 0.661505 14 1 0 -1.903080 1.187276 -1.089136 15 1 0 -0.786240 2.585710 0.626537 16 1 0 -0.214095 1.117656 1.506054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327596 0.000000 3 H 1.081050 2.125855 0.000000 4 H 1.081912 2.124283 1.804194 0.000000 5 H 2.124283 1.081911 3.099750 2.517367 0.000000 6 H 2.125855 1.081051 2.523803 3.099751 1.804194 7 C 3.119562 3.705406 3.251142 3.029336 4.093718 8 H 3.572401 4.430099 3.519162 3.293622 4.884960 9 H 2.998163 3.458025 2.912012 3.273256 4.042758 10 C 3.399799 3.675227 3.908563 3.155574 3.694952 11 H 4.027138 4.400255 4.603034 3.504724 4.271470 12 C 3.675224 3.399644 4.356699 3.695141 3.155485 13 C 3.705189 3.119469 4.262267 4.093705 3.029642 14 H 4.400321 4.026848 5.212091 4.271872 3.504425 15 H 4.429831 3.572203 5.042470 4.885019 3.293983 16 H 3.457695 2.998273 3.757504 4.042494 3.273782 6 7 8 9 10 6 H 0.000000 7 C 4.262739 0.000000 8 H 5.043080 1.079960 0.000000 9 H 3.758175 1.081074 1.804462 0.000000 10 C 4.356756 1.335616 2.127273 2.133971 0.000000 11 H 5.212055 2.111949 2.479210 3.097181 1.094344 12 C 3.908245 2.491012 3.480723 2.799215 1.468202 13 C 3.250820 3.011351 4.090727 2.810656 2.491012 14 H 4.602468 3.405291 4.289117 3.858642 2.162551 15 H 3.518540 4.090727 5.169684 3.848575 3.480722 16 H 2.912101 2.810656 3.848575 2.235232 2.799215 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 C 3.405291 1.335616 0.000000 14 H 2.369593 1.094344 2.111949 0.000000 15 H 4.289117 2.127273 1.079960 2.479210 0.000000 16 H 3.858642 2.133972 1.081074 3.097181 1.804462 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): 3.9842492 2.3928081 1.7388800 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 135.4675499014 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.724859364260E-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=9.55D-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 0.000852077 -0.000040605 -0.000116261 2 6 0.000852059 0.000038433 -0.000116358 3 1 0.000100849 0.000024844 -0.000086830 4 1 0.000045211 0.000025386 0.000067634 5 1 0.000045140 -0.000025493 0.000067640 6 1 0.000100780 -0.000025106 -0.000086824 7 6 -0.000391941 0.000005213 0.000029954 8 1 -0.000035467 0.000000648 0.000004810 9 1 -0.000025329 0.000000036 -0.000004857 10 6 -0.000495149 0.000001028 0.000090183 11 1 -0.000050011 0.000000362 0.000015334 12 6 -0.000495233 0.000000215 0.000090217 13 6 -0.000392130 -0.000004195 0.000030048 14 1 -0.000050019 -0.000000240 0.000015338 15 1 -0.000035493 -0.000000558 0.000004822 16 1 -0.000025343 0.000000033 -0.000004849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852077 RMS 0.000221674 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036663264 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57672 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052171 -0.666223 -0.427160 2 6 0 2.053685 0.661343 -0.427465 3 1 0 2.496306 -1.264643 0.356076 4 1 0 1.598699 -1.260756 -1.209223 5 1 0 1.601570 1.256549 -1.209801 6 1 0 2.499182 1.259109 0.355498 7 6 0 -0.778462 -1.504714 0.661507 8 1 0 -0.802450 -2.583860 0.626883 9 1 0 -0.222378 -1.117409 1.503833 10 6 0 -1.374569 -0.732393 -0.250613 11 1 0 -1.921191 -1.182325 -1.085103 12 6 0 -1.372705 0.735816 -0.250446 13 6 0 -0.774641 1.506413 0.661851 14 1 0 -1.918181 1.187325 -1.084834 15 1 0 -0.795888 2.585625 0.627472 16 1 0 -0.219543 1.117505 1.504089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327567 0.000000 3 H 1.081120 2.125858 0.000000 4 H 1.082002 2.124294 1.804404 0.000000 5 H 2.124293 1.082002 3.099828 2.517307 0.000000 6 H 2.125859 1.081120 2.523754 3.099829 1.804404 7 C 3.146545 3.728099 3.297731 3.034805 4.097672 8 H 3.596832 4.449776 3.563069 3.299607 4.888913 9 H 3.017594 3.474814 2.954702 3.270710 4.040578 10 C 3.431923 3.704957 3.954116 3.168347 3.705852 11 H 4.060402 4.430716 4.647371 3.522951 4.286433 12 C 3.704959 3.431768 4.397608 3.706049 3.168254 13 C 3.727890 3.146456 4.297830 4.097668 3.035110 14 H 4.430787 4.060113 5.251292 4.286843 3.522649 15 H 4.449517 3.596640 5.073141 4.888981 3.299972 16 H 3.474493 3.017707 3.790568 4.040321 3.271236 6 7 8 9 10 6 H 0.000000 7 C 4.298291 0.000000 8 H 5.073740 1.079969 0.000000 9 H 3.791226 1.081087 1.804441 0.000000 10 C 4.397658 1.335584 2.127263 2.133978 0.000000 11 H 5.251250 2.111968 2.479270 3.097220 1.094353 12 C 3.953797 2.490935 3.480683 2.799141 1.468211 13 C 3.297412 3.011129 4.090517 2.810403 2.490935 14 H 4.646806 3.405251 4.289134 3.858593 2.162581 15 H 3.562456 4.090517 5.169489 3.848296 3.480682 16 H 2.954789 2.810403 3.848296 2.234916 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 C 3.405251 1.335584 0.000000 14 H 2.369652 1.094353 2.111968 0.000000 15 H 4.289134 2.127263 1.079969 2.479270 0.000000 16 H 3.858593 2.133978 1.081087 3.097220 1.804441 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): 3.9880966 2.3529936 1.7171622 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 135.2217486513 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000401 -0.000001 -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) = 0.723672825434E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.25D-07 Max=9.50D-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 0.000727270 -0.000060217 -0.000077361 2 6 0.000727315 0.000058360 -0.000077457 3 1 0.000077934 0.000038523 -0.000112394 4 1 0.000046597 0.000038767 0.000099478 5 1 0.000046498 -0.000038861 0.000099493 6 1 0.000077837 -0.000038745 -0.000112380 7 6 -0.000312256 0.000006206 -0.000003142 8 1 -0.000028140 0.000000648 0.000001747 9 1 -0.000017792 -0.000000642 -0.000010886 10 6 -0.000446418 -0.000001493 0.000084677 11 1 -0.000046982 0.000000872 0.000017850 12 6 -0.000446484 0.000002607 0.000084701 13 6 -0.000312426 -0.000005384 -0.000003059 14 1 -0.000046990 -0.000000759 0.000017853 15 1 -0.000028162 -0.000000575 0.000001757 16 1 -0.000017803 0.000000693 -0.000010878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727315 RMS 0.000191494 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064402908 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83788 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071661 -0.666236 -0.428917 2 6 0 2.073173 0.661306 -0.429224 3 1 0 2.536202 -1.264678 0.342508 4 1 0 1.597866 -1.260705 -1.199065 5 1 0 1.600732 1.256497 -1.199646 6 1 0 2.539074 1.259045 0.341927 7 6 0 -0.786527 -1.504617 0.661084 8 1 0 -0.811162 -2.583776 0.627003 9 1 0 -0.225899 -1.117290 1.500409 10 6 0 -1.386850 -0.732382 -0.248301 11 1 0 -1.937765 -1.182324 -1.079972 12 6 0 -1.384988 0.735835 -0.248133 13 6 0 -0.782711 1.506337 0.661431 14 1 0 -1.934757 1.187364 -1.079702 15 1 0 -0.804606 2.585563 0.627595 16 1 0 -0.223069 1.117398 1.500668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327543 0.000000 3 H 1.081216 2.125884 0.000000 4 H 1.082129 2.124311 1.804700 0.000000 5 H 2.124311 1.082129 3.099946 2.517203 0.000000 6 H 2.125884 1.081216 2.523725 3.099947 1.804699 7 C 3.171786 3.749384 3.346579 3.033971 4.096959 8 H 3.619751 4.468284 3.609128 3.299766 4.888924 9 H 3.033897 3.488928 2.998610 3.260958 4.032585 10 C 3.463856 3.734550 4.002841 3.176729 3.712997 11 H 4.094597 4.462070 4.695383 3.538504 4.299202 12 C 3.734557 3.463701 4.441469 3.713201 3.176632 13 C 3.749183 3.171699 4.335369 4.096964 3.034276 14 H 4.462146 4.094309 5.293833 4.299618 3.538199 15 H 4.468035 3.619564 5.105549 4.889002 3.300134 16 H 3.488615 3.034012 3.824813 4.032336 3.261487 6 7 8 9 10 6 H 0.000000 7 C 4.335817 0.000000 8 H 5.106136 1.079978 0.000000 9 H 3.825457 1.081107 1.804425 0.000000 10 C 4.441512 1.335559 2.127260 2.133998 0.000000 11 H 5.293786 2.111989 2.479328 3.097270 1.094364 12 C 4.002521 2.490875 3.480655 2.799100 1.468218 13 C 3.346265 3.010957 4.090357 2.810222 2.490875 14 H 4.694820 3.405222 4.289150 3.858576 2.162604 15 H 3.608525 4.090358 5.169344 3.848094 3.480655 16 H 2.998696 2.810222 3.848094 2.234690 2.799100 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 C 3.405222 1.335559 0.000000 14 H 2.369690 1.094364 2.111989 0.000000 15 H 4.289150 2.127260 1.079978 2.479328 0.000000 16 H 3.858575 2.133998 1.081107 3.097270 1.804425 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): 3.9933136 2.3153828 1.6961926 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 134.9907131932 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000415 -0.000001 -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) = 0.722629784210E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=9.45D-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 0.000624312 -0.000088800 -0.000044990 2 6 0.000624436 0.000087203 -0.000045090 3 1 0.000048768 0.000058317 -0.000149800 4 1 0.000057950 0.000058140 0.000141987 5 1 0.000057811 -0.000058239 0.000142014 6 1 0.000048629 -0.000058491 -0.000149774 7 6 -0.000248452 0.000009192 -0.000031685 8 1 -0.000022263 0.000000803 -0.000000661 9 1 -0.000012457 -0.000001366 -0.000017036 10 6 -0.000404134 -0.000005168 0.000081112 11 1 -0.000043525 0.000001565 0.000021044 12 6 -0.000404183 0.000006170 0.000081127 13 6 -0.000248609 -0.000008526 -0.000031611 14 1 -0.000043535 -0.000001462 0.000021045 15 1 -0.000022283 -0.000000745 -0.000000652 16 1 -0.000012464 0.000001405 -0.000017029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624436 RMS 0.000169660 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106081368 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09901 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090373 -0.666250 -0.429946 2 6 0 2.091882 0.661272 -0.430254 3 1 0 2.579062 -1.264727 0.326560 4 1 0 1.592535 -1.260623 -1.185091 5 1 0 1.595397 1.256425 -1.185675 6 1 0 2.581930 1.258988 0.325976 7 6 0 -0.793604 -1.504542 0.659876 8 1 0 -0.818861 -2.583712 0.626315 9 1 0 -0.227429 -1.117207 1.495502 10 6 0 -1.399357 -0.732369 -0.245926 11 1 0 -1.955621 -1.182314 -1.074046 12 6 0 -1.397496 0.735854 -0.245758 13 6 0 -0.789792 1.506281 0.660224 14 1 0 -1.952616 1.187397 -1.073775 15 1 0 -0.812312 2.585520 0.626910 16 1 0 -0.224603 1.117320 1.495763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327522 0.000000 3 H 1.081339 2.125931 0.000000 4 H 1.082296 2.124336 1.805088 0.000000 5 H 2.124336 1.082296 3.100106 2.517049 0.000000 6 H 2.125932 1.081339 2.523717 3.100107 1.805087 7 C 3.194960 3.768974 3.397571 3.026064 4.091005 8 H 3.640878 4.485386 3.657247 3.293416 4.884527 9 H 3.046788 3.500104 3.043777 3.243211 4.018151 10 C 3.495204 3.763637 4.054500 3.180016 3.715775 11 H 4.129317 4.493947 4.746772 3.550758 4.309251 12 C 3.763649 3.495049 4.488083 3.715987 3.179914 13 C 3.768781 3.194876 4.374814 4.091018 3.026368 14 H 4.494027 4.129030 5.339472 4.309674 3.550448 15 H 4.485145 3.640697 5.139653 4.884614 3.293785 16 H 3.499798 3.046904 3.860275 4.017907 3.243741 6 7 8 9 10 6 H 0.000000 7 C 4.375250 0.000000 8 H 5.140226 1.079988 0.000000 9 H 3.860905 1.081135 1.804416 0.000000 10 C 4.488120 1.335539 2.127264 2.134031 0.000000 11 H 5.339418 2.112014 2.479389 3.097332 1.094378 12 C 4.054181 2.490829 3.480639 2.799085 1.468224 13 C 3.397261 3.010825 4.090237 2.810094 2.490829 14 H 4.746212 3.405201 4.289169 3.858582 2.162621 15 H 3.656655 4.090237 5.169236 3.847951 3.480639 16 H 3.043862 2.810094 3.847951 2.234529 2.799085 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 C 3.405201 1.335539 0.000000 14 H 2.369713 1.094378 2.112014 0.000000 15 H 4.289169 2.127264 1.079988 2.479389 0.000000 16 H 3.858582 2.134031 1.081135 3.097332 1.804416 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): 4.0000185 2.2803140 1.6761856 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 134.7777389855 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000422 -0.000001 -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) = 0.721693176171E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000540910 -0.000127027 -0.000018306 2 6 0.000541131 0.000125644 -0.000018411 3 1 0.000010902 0.000084679 -0.000198851 4 1 0.000081413 0.000083954 0.000195064 5 1 0.000081218 -0.000084081 0.000195107 6 1 0.000010704 -0.000084789 -0.000198812 7 6 -0.000198592 0.000013680 -0.000056417 8 1 -0.000017624 0.000001068 -0.000002560 9 1 -0.000009066 -0.000002144 -0.000023210 10 6 -0.000367993 -0.000009780 0.000079449 11 1 -0.000039756 0.000002408 0.000024799 12 6 -0.000368027 0.000010684 0.000079460 13 6 -0.000198741 -0.000013135 -0.000056354 14 1 -0.000039769 -0.000002317 0.000024801 15 1 -0.000017643 -0.000001022 -0.000002552 16 1 -0.000009068 0.000002176 -0.000023206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541131 RMS 0.000157504 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169550750 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36011 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108102 -0.666263 -0.430251 2 6 0 2.109609 0.661240 -0.430560 3 1 0 2.624429 -1.264790 0.307839 4 1 0 1.582744 -1.260508 -1.166915 5 1 0 1.585602 1.256333 -1.167501 6 1 0 2.627293 1.258937 0.307253 7 6 0 -0.799660 -1.504483 0.657920 8 1 0 -0.825523 -2.583666 0.624865 9 1 0 -0.227063 -1.117151 1.489205 10 6 0 -1.411903 -0.732356 -0.243526 11 1 0 -1.974439 -1.182297 -1.067420 12 6 0 -1.410045 0.735872 -0.243357 13 6 0 -0.795853 1.506238 0.658270 14 1 0 -1.971437 1.187426 -1.067149 15 1 0 -0.818981 2.585491 0.625463 16 1 0 -0.224240 1.117266 1.489467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 H 1.081483 2.125998 0.000000 4 H 1.082498 2.124364 1.805555 0.000000 5 H 2.124364 1.082498 3.100299 2.516843 0.000000 6 H 2.125998 1.081483 2.523729 3.100300 1.805554 7 C 3.215869 3.786687 3.450275 3.010880 4.079674 8 H 3.660035 4.500927 3.707035 3.280392 4.875622 9 H 3.056241 3.508306 3.090054 3.217286 3.997158 10 C 3.525574 3.791852 4.108463 3.177972 3.713980 11 H 4.164063 4.525889 4.800806 3.559434 4.316344 12 C 3.791869 3.525419 4.536898 3.714199 3.177864 13 C 3.786502 3.215787 4.415850 4.079694 3.011182 14 H 4.525974 4.163779 5.387573 4.316773 3.559121 15 H 4.500695 3.659859 5.175193 4.875716 3.280762 16 H 3.508007 3.056357 3.896839 3.996919 3.217817 6 7 8 9 10 6 H 0.000000 7 C 4.416273 0.000000 8 H 5.175752 1.079999 0.000000 9 H 3.897455 1.081170 1.804412 0.000000 10 C 4.536928 1.335525 2.127274 2.134074 0.000000 11 H 5.387512 2.112039 2.479451 3.097403 1.094393 12 C 4.108146 2.490795 3.480633 2.799091 1.468229 13 C 3.449970 3.010724 4.090148 2.810008 2.490795 14 H 4.800251 3.405187 4.289191 3.858609 2.162636 15 H 3.706455 4.090148 5.169161 3.847853 3.480633 16 H 3.090136 2.810008 3.847853 2.234419 2.799091 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 C 3.405186 1.335525 0.000000 14 H 2.369724 1.094393 2.112039 0.000000 15 H 4.289191 2.127274 1.079999 2.479451 0.000000 16 H 3.858609 2.134074 1.081170 3.097403 1.804412 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): 4.0082344 2.2480167 1.6573142 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 134.5853088701 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000422 -0.000001 -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) = 0.720830521007E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-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 0.000474834 -0.000172579 0.000003244 2 6 0.000475162 0.000171365 0.000003130 3 1 -0.000036121 0.000116031 -0.000255161 4 1 0.000117111 0.000114646 0.000254364 5 1 0.000116847 -0.000114826 0.000254427 6 1 -0.000036386 -0.000116060 -0.000255103 7 6 -0.000160818 0.000018825 -0.000077330 8 1 -0.000014046 0.000001374 -0.000004047 9 1 -0.000007208 -0.000002908 -0.000028963 10 6 -0.000337633 -0.000014730 0.000079170 11 1 -0.000035917 0.000003299 0.000028682 12 6 -0.000337656 0.000015554 0.000079181 13 6 -0.000160964 -0.000018374 -0.000077279 14 1 -0.000035932 -0.000003220 0.000028687 15 1 -0.000014065 -0.000001337 -0.000004039 16 1 -0.000007207 0.000002939 -0.000028964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475162 RMS 0.000155804 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248264688 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62122 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124758 -0.666276 -0.429904 2 6 0 2.126263 0.661211 -0.430214 3 1 0 2.671494 -1.264866 0.286124 4 1 0 1.569110 -1.260362 -1.144465 5 1 0 1.571964 1.256221 -1.145051 6 1 0 2.674354 1.258893 0.285537 7 6 0 -0.804765 -1.504439 0.655317 8 1 0 -0.831217 -2.583634 0.622759 9 1 0 -0.225086 -1.117119 1.481738 10 6 0 -1.424317 -0.732343 -0.241131 11 1 0 -1.993829 -1.182275 -1.060245 12 6 0 -1.422460 0.735890 -0.240961 13 6 0 -0.800961 1.506208 0.655668 14 1 0 -1.990831 1.187450 -1.059972 15 1 0 -0.824682 2.585474 0.623359 16 1 0 -0.222264 1.117232 1.481999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327488 0.000000 3 H 1.081631 2.126073 0.000000 4 H 1.082718 2.124386 1.806061 0.000000 5 H 2.124386 1.082718 3.100502 2.516585 0.000000 6 H 2.126074 1.081632 2.523761 3.100502 1.806060 7 C 3.234552 3.802544 3.504009 2.988992 4.063423 8 H 3.677248 4.514915 3.757853 3.261243 4.862604 9 H 3.062581 3.513810 3.137116 3.183803 3.970158 10 C 3.554706 3.818948 4.163802 3.171029 3.707985 11 H 4.198374 4.557471 4.856416 3.564790 4.320686 12 C 3.818970 3.554551 4.587081 3.708212 3.170915 13 C 3.802366 3.234471 4.457955 4.063450 2.989290 14 H 4.557561 4.198093 5.437196 4.321123 3.564474 15 H 4.514692 3.677076 5.211727 4.862705 3.261610 16 H 3.513516 3.062694 3.934253 3.969923 3.184331 6 7 8 9 10 6 H 0.000000 7 C 4.458364 0.000000 8 H 5.212270 1.080010 0.000000 9 H 3.934855 1.081210 1.804413 0.000000 10 C 4.587102 1.335514 2.127287 2.134124 0.000000 11 H 5.437128 2.112065 2.479511 3.097479 1.094408 12 C 4.163487 2.490770 3.480635 2.799114 1.468234 13 C 3.503709 3.010649 4.090086 2.809959 2.490770 14 H 4.855867 3.405178 4.289214 3.858650 2.162647 15 H 3.757286 4.090086 5.169112 3.847795 3.480635 16 H 3.137194 2.809959 3.847795 2.234353 2.799114 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 C 3.405177 1.335514 0.000000 14 H 2.369727 1.094408 2.112065 0.000000 15 H 4.289214 2.127287 1.080010 2.479511 0.000000 16 H 3.858650 2.134124 1.081210 3.097479 1.804413 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): 4.0178599 2.2184822 1.6396386 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 134.4140251344 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000416 -0.000001 -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) = 0.720015756079E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000423829 -0.000219823 0.000019916 2 6 0.000424262 0.000218743 0.000019795 3 1 -0.000089571 0.000148568 -0.000310208 4 1 0.000161924 0.000146405 0.000311371 5 1 0.000161594 -0.000146664 0.000311458 6 1 -0.000089908 -0.000148497 -0.000310128 7 6 -0.000133336 0.000023587 -0.000093809 8 1 -0.000011379 0.000001648 -0.000005177 9 1 -0.000006399 -0.000003550 -0.000033630 10 6 -0.000312546 -0.000019217 0.000079439 11 1 -0.000032312 0.000004087 0.000032047 12 6 -0.000312565 0.000019976 0.000079458 13 6 -0.000133472 -0.000023206 -0.000093780 14 1 -0.000032330 -0.000004020 0.000032058 15 1 -0.000011396 -0.000001617 -0.000005170 16 1 -0.000006395 0.000003581 -0.000033639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424262 RMS 0.000162557 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333083185 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88237 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140416 -0.666289 -0.429038 2 6 0 2.141919 0.661183 -0.429347 3 1 0 2.719277 -1.264951 0.261423 4 1 0 1.552768 -1.260188 -1.118023 5 1 0 1.555616 1.256090 -1.118608 6 1 0 2.722133 1.258855 0.260836 7 6 0 -0.809095 -1.504407 0.652219 8 1 0 -0.836114 -2.583615 0.620141 9 1 0 -0.221937 -1.117110 1.473409 10 6 0 -1.436489 -0.732331 -0.238761 11 1 0 -2.013420 -1.182250 -1.052694 12 6 0 -1.434635 0.735908 -0.238590 13 6 0 -0.805294 1.506189 0.652570 14 1 0 -2.010429 1.187472 -1.052417 15 1 0 -0.829586 2.585469 0.620743 16 1 0 -0.219114 1.117219 1.473668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 H 1.081763 2.126146 0.000000 4 H 1.082935 2.124392 1.806554 0.000000 5 H 2.124392 1.082935 3.100684 2.516280 0.000000 6 H 2.126146 1.081763 2.523807 3.100684 1.806554 7 C 3.251334 3.816812 3.558015 2.961722 4.043270 8 H 3.692784 4.527563 3.808985 3.237195 4.846335 9 H 3.066473 3.517190 3.184573 3.144132 3.938315 10 C 3.582571 3.844894 4.219509 3.160283 3.698735 11 H 4.231964 4.588426 4.912450 3.567637 4.322946 12 C 3.844921 3.582417 4.637719 3.698970 3.160162 13 C 3.816640 3.251252 4.500534 4.043302 2.962012 14 H 4.588523 4.231689 5.487319 4.323391 3.567319 15 H 4.527349 3.692616 5.248741 4.846442 3.237558 16 H 3.516898 3.066579 3.972205 3.938082 3.144653 6 7 8 9 10 6 H 0.000000 7 C 4.500929 0.000000 8 H 5.249267 1.080023 0.000000 9 H 3.972794 1.081252 1.804416 0.000000 10 C 4.637731 1.335504 2.127303 2.134178 0.000000 11 H 5.487241 2.112087 2.479567 3.097555 1.094424 12 C 4.219197 2.490753 3.480643 2.799152 1.468240 13 C 3.557719 3.010598 4.090049 2.809943 2.490753 14 H 4.911911 3.405172 4.289238 3.858704 2.162657 15 H 3.808431 4.090049 5.169089 3.847775 3.480643 16 H 3.184643 2.809943 3.847775 2.234331 2.799152 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405172 1.335504 0.000000 14 H 2.369723 1.094424 2.112087 0.000000 15 H 4.289238 2.127303 1.080023 2.479567 0.000000 16 H 3.858704 2.134178 1.081252 3.097555 1.804416 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): 4.0286762 2.1913975 1.6230636 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 134.2619710289 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000406 -0.000001 -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) = 0.719231215713E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000385667 -0.000261734 0.000031755 2 6 0.000386182 0.000260755 0.000031630 3 1 -0.000144095 0.000177534 -0.000354400 4 1 0.000210027 0.000174471 0.000356449 5 1 0.000209641 -0.000174827 0.000356563 6 1 -0.000144492 -0.000177351 -0.000354296 7 6 -0.000114593 0.000027098 -0.000105029 8 1 -0.000009514 0.000001828 -0.000005958 9 1 -0.000006210 -0.000003970 -0.000036629 10 6 -0.000291891 -0.000022547 0.000079417 11 1 -0.000029171 0.000004644 0.000034326 12 6 -0.000291913 0.000023262 0.000079456 13 6 -0.000114712 -0.000026774 -0.000105032 14 1 -0.000029189 -0.000004591 0.000034351 15 1 -0.000009531 -0.000001803 -0.000005951 16 1 -0.000006205 0.000004005 -0.000036655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386182 RMS 0.000172990 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420108980 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 2.140026 -0.666289 -0.428974 2 6 0 2.141529 0.661185 -0.429283 3 1 0 2.719850 -1.264943 0.259475 4 1 0 1.551417 -1.260165 -1.115961 5 1 0 1.554265 1.256071 -1.116547 6 1 0 2.722705 1.258845 0.258888 7 6 0 -0.809045 -1.504405 0.652271 8 1 0 -0.836037 -2.583614 0.620182 9 1 0 -0.222220 -1.117108 1.473650 10 6 0 -1.436123 -0.732332 -0.238886 11 1 0 -2.012747 -1.182253 -1.052986 12 6 0 -1.434269 0.735908 -0.238715 13 6 0 -0.805243 1.506186 0.652622 14 1 0 -2.009756 1.187473 -1.052709 15 1 0 -0.829508 2.585468 0.620784 16 1 0 -0.219396 1.117217 1.473909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327475 0.000000 3 H 1.080992 2.125749 0.000000 4 H 1.082174 2.123992 1.804739 0.000000 5 H 2.123992 1.082174 3.099602 2.516238 0.000000 6 H 2.125749 1.080992 2.523789 3.099602 1.804738 7 C 3.250930 3.816467 3.558754 2.959406 4.041557 8 H 3.692399 4.527250 3.809637 3.235066 4.844890 9 H 3.066500 3.517213 3.186196 3.142028 3.936622 10 C 3.581807 3.844182 4.219496 3.158048 3.696817 11 H 4.230973 4.587513 4.911910 3.565572 4.321232 12 C 3.844209 3.581652 4.637704 3.697052 3.157926 13 C 3.816296 3.250848 4.501111 4.041589 2.959696 14 H 4.587611 4.230698 5.486833 4.321676 3.565253 15 H 4.527036 3.692231 5.249205 4.844996 3.235428 16 H 3.516921 3.066606 3.973500 3.936388 3.142549 6 7 8 9 10 6 H 0.000000 7 C 4.501506 0.000000 8 H 5.249730 1.080024 0.000000 9 H 3.974088 1.081215 1.804389 0.000000 10 C 4.637717 1.335472 2.127286 2.134102 0.000000 11 H 5.486755 2.112009 2.479506 3.097437 1.094387 12 C 4.219183 2.490735 3.480634 2.799093 1.468241 13 C 3.558458 3.010594 4.090045 2.809924 2.490735 14 H 4.911371 3.405124 4.289205 3.858609 2.162641 15 H 3.809084 4.090045 5.169086 3.847759 3.480634 16 H 3.186266 2.809924 3.847759 2.234326 2.799093 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 C 3.405124 1.335472 0.000000 14 H 2.369728 1.094387 2.112009 0.000000 15 H 4.289205 2.127286 1.080024 2.479506 0.000000 16 H 3.858609 2.134102 1.081215 3.097437 1.804389 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): 4.0288822 2.1921740 1.6234590 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 134.2732760524 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.719216371555E-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 0.000389142 -0.000000816 0.000027701 2 6 0.000389078 -0.000000177 0.000027722 3 1 0.000103255 0.000000224 -0.000059049 4 1 -0.000037595 0.000000820 0.000063629 5 1 -0.000037607 -0.000000719 0.000063634 6 1 0.000103244 -0.000000493 -0.000059045 7 6 -0.000103904 0.000000682 -0.000083718 8 1 -0.000009893 0.000000027 -0.000006036 9 1 0.000007322 -0.000000026 -0.000018456 10 6 -0.000306469 0.000000248 0.000059525 11 1 -0.000041734 0.000000069 0.000016369 12 6 -0.000306548 0.000000502 0.000059559 13 6 -0.000103960 -0.000000387 -0.000083722 14 1 -0.000041754 0.000000030 0.000016381 15 1 -0.000009908 0.000000001 -0.000006031 16 1 0.000007331 0.000000014 -0.000018464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389142 RMS 0.000109854 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 = 0.0007625867 Magnitude of analytic gradient = 0.0007610899 Magnitude of difference = 0.0000048448 Angle between gradients (degrees)= 0.3465 Pt 35 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 = 0.692926643 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14357 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155333 -0.666301 -0.427811 2 6 0 2.156834 0.661157 -0.428119 3 1 0 2.766795 -1.265043 0.234005 4 1 0 1.535220 -1.259996 -1.088194 5 1 0 1.538062 1.255947 -1.088776 6 1 0 2.769646 1.258822 0.233421 7 6 0 -0.812924 -1.504387 0.648798 8 1 0 -0.840480 -2.583609 0.617173 9 1 0 -0.218161 -1.117125 1.464569 10 6 0 -1.448404 -0.732320 -0.236428 11 1 0 -2.032928 -1.182223 -1.044954 12 6 0 -1.446554 0.735925 -0.236255 13 6 0 -0.809125 1.506180 0.649148 14 1 0 -2.029949 1.187491 -1.044670 15 1 0 -0.833959 2.585476 0.617778 16 1 0 -0.215331 1.117228 1.464822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327459 0.000000 3 H 1.081840 2.126195 0.000000 4 H 1.083107 2.124367 1.806935 0.000000 5 H 2.124367 1.083107 3.100794 2.515945 0.000000 6 H 2.126195 1.081840 2.523867 3.100794 1.806934 7 C 3.266807 3.829986 3.611610 2.930981 4.020664 8 H 3.707150 4.539277 3.859775 3.210013 4.828034 9 H 3.068847 3.519255 3.232047 3.100219 3.903250 10 C 3.609419 3.869917 4.274693 3.147373 3.687639 11 H 4.264807 4.618727 4.967891 3.569258 4.324184 12 C 3.869951 3.609266 4.687998 3.687883 3.147244 13 C 3.829820 3.266722 4.543040 4.020701 2.931260 14 H 4.618836 4.264541 5.537028 4.324641 3.568940 15 H 4.539072 3.706985 5.285754 4.828147 3.210367 16 H 3.518960 3.068939 4.010386 3.903013 3.100724 6 7 8 9 10 6 H 0.000000 7 C 4.543421 0.000000 8 H 5.286261 1.080037 0.000000 9 H 4.010965 1.081294 1.804421 0.000000 10 C 4.688000 1.335495 2.127318 2.134236 0.000000 11 H 5.536936 2.112106 2.479613 3.097631 1.094439 12 C 4.274383 2.490743 3.480657 2.799204 1.468246 13 C 3.611317 3.010569 4.090034 2.809960 2.490743 14 H 4.967364 3.405171 4.289261 3.858770 2.162666 15 H 3.859236 4.090034 5.169089 3.847793 3.480657 16 H 3.232102 2.809960 3.847793 2.234354 2.799204 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 C 3.405170 1.335495 0.000000 14 H 2.369716 1.094439 2.112106 0.000000 15 H 4.289261 2.127318 1.080037 2.479614 0.000000 16 H 3.858770 2.134236 1.081294 3.097632 1.804421 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): 4.0403742 2.1661579 1.6073366 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 134.1247717038 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000408 -0.000001 -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) = 0.718468028660E-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=1.88D-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 0.000358123 -0.000285791 0.000038586 2 6 0.000358671 0.000284886 0.000038470 3 1 -0.000186235 0.000194296 -0.000372747 4 1 0.000247360 0.000190280 0.000374717 5 1 0.000246948 -0.000190725 0.000374855 6 1 -0.000186661 -0.000194014 -0.000372622 7 6 -0.000103490 0.000029311 -0.000110603 8 1 -0.000008347 0.000001927 -0.000006381 9 1 -0.000006565 -0.000004177 -0.000037903 10 6 -0.000274262 -0.000024721 0.000078820 11 1 -0.000026362 0.000004968 0.000035423 12 6 -0.000274296 0.000025408 0.000078890 13 6 -0.000103583 -0.000029031 -0.000110648 14 1 -0.000026378 -0.000004930 0.000035473 15 1 -0.000008363 -0.000001907 -0.000006373 16 1 -0.000006562 0.000004219 -0.000037956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374855 RMS 0.000179120 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462168991 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 2.154879 -0.666301 -0.427739 2 6 0 2.156379 0.661158 -0.428047 3 1 0 2.767287 -1.265032 0.231830 4 1 0 1.533827 -1.259971 -1.085898 5 1 0 1.536669 1.255926 -1.086480 6 1 0 2.770138 1.258810 0.231246 7 6 0 -0.812880 -1.504385 0.648874 8 1 0 -0.840405 -2.583608 0.617235 9 1 0 -0.218525 -1.117122 1.464890 10 6 0 -1.447963 -0.732321 -0.236587 11 1 0 -2.032108 -1.182227 -1.045332 12 6 0 -1.446113 0.735926 -0.236414 13 6 0 -0.809080 1.506177 0.649224 14 1 0 -2.029128 1.187493 -1.045048 15 1 0 -0.833884 2.585474 0.617839 16 1 0 -0.215695 1.117226 1.465143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327460 0.000000 3 H 1.080997 2.125760 0.000000 4 H 1.082277 2.123930 1.804954 0.000000 5 H 2.123930 1.082277 3.099611 2.515899 0.000000 6 H 2.125761 1.080997 2.523844 3.099612 1.804953 7 C 3.266355 3.829600 3.612314 2.928516 4.018849 8 H 3.706719 4.538925 3.860392 3.207750 4.826505 9 H 3.068930 3.519327 3.233789 3.098010 3.901481 10 C 3.608514 3.869073 4.274521 3.144967 3.685576 11 H 4.263621 4.617633 4.967111 3.567014 4.322320 12 C 3.869107 3.608360 4.687838 3.685820 3.144838 13 C 3.829435 3.266270 4.543592 4.018886 2.928794 14 H 4.617742 4.263354 5.536325 4.322777 3.566695 15 H 4.538720 3.706554 5.286193 4.826617 3.208103 16 H 3.519033 3.069023 4.011782 3.901244 3.098515 6 7 8 9 10 6 H 0.000000 7 C 4.543972 0.000000 8 H 5.286699 1.080038 0.000000 9 H 4.012361 1.081255 1.804393 0.000000 10 C 4.687840 1.335460 2.127299 2.134154 0.000000 11 H 5.536233 2.112021 2.479547 3.097504 1.094399 12 C 4.274212 2.490724 3.480647 2.799141 1.468248 13 C 3.612022 3.010564 4.090030 2.809940 2.490724 14 H 4.966585 3.405119 4.289225 3.858668 2.162648 15 H 3.859853 4.090030 5.169086 3.847776 3.480647 16 H 3.233844 2.809941 3.847776 2.234350 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 C 3.405119 1.335460 0.000000 14 H 2.369722 1.094399 2.112021 0.000000 15 H 4.289225 2.127299 1.080038 2.479547 0.000000 16 H 3.858668 2.134154 1.081255 3.097504 1.804393 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): 4.0405562 2.1670391 1.6077960 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 134.1373600193 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.718450537259E-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 0.000361953 -0.000000977 0.000033259 2 6 0.000361879 0.000000056 0.000033312 3 1 0.000098783 0.000000370 -0.000063321 4 1 -0.000037654 0.000000978 0.000068693 5 1 -0.000037668 -0.000000873 0.000068703 6 1 0.000098771 -0.000000631 -0.000063312 7 6 -0.000091395 0.000000428 -0.000086871 8 1 -0.000008726 0.000000004 -0.000006399 9 1 0.000007882 -0.000000080 -0.000018614 10 6 -0.000290691 0.000000182 0.000057061 11 1 -0.000040029 0.000000076 0.000016146 12 6 -0.000290796 0.000000524 0.000057114 13 6 -0.000091411 -0.000000164 -0.000086908 14 1 -0.000040059 0.000000019 0.000016164 15 1 -0.000008741 0.000000021 -0.000006395 16 1 0.000007902 0.000000068 -0.000018632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361953 RMS 0.000103699 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 = 0.0007206550 Magnitude of analytic gradient = 0.0007184462 Magnitude of difference = 0.0000063862 Angle between gradients (degrees)= 0.4771 Pt 36 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 = 0.765711836 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40480 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169821 -0.666312 -0.426412 2 6 0 2.171317 0.661132 -0.426717 3 1 0 2.813422 -1.265136 0.204217 4 1 0 1.517726 -1.259795 -1.055713 5 1 0 1.520561 1.255795 -1.056289 6 1 0 2.816266 1.258792 0.203639 7 6 0 -0.816530 -1.504376 0.645230 8 1 0 -0.844580 -2.583614 0.614021 9 1 0 -0.214257 -1.117162 1.455549 10 6 0 -1.460097 -0.732310 -0.234119 11 1 0 -2.052171 -1.182196 -1.037162 12 6 0 -1.458253 0.735944 -0.233944 13 6 0 -0.812730 1.506179 0.645578 14 1 0 -2.049209 1.187509 -1.036866 15 1 0 -0.838066 2.585492 0.614628 16 1 0 -0.211413 1.117259 1.455790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327445 0.000000 3 H 1.081899 2.126237 0.000000 4 H 1.083268 2.124330 1.807285 0.000000 5 H 2.124330 1.083268 3.100880 2.515591 0.000000 6 H 2.126237 1.081899 2.523929 3.100879 1.807285 7 C 3.281625 3.842620 3.664462 2.898582 3.996962 8 H 3.720908 4.550511 3.909898 3.181352 4.808834 9 H 3.070646 3.520826 3.279415 3.053940 3.866503 10 C 3.635607 3.894348 4.328857 3.133798 3.675982 11 H 4.297018 4.648479 5.022140 3.570789 4.325342 12 C 3.894391 3.635456 4.737458 3.676238 3.133661 13 C 3.842459 3.281533 4.585190 3.997003 2.898843 14 H 4.648605 4.296767 5.585780 4.325816 3.570477 15 H 4.550316 3.720746 5.322512 4.808953 3.181695 16 H 3.520523 3.070715 4.048686 3.866258 3.054418 6 7 8 9 10 6 H 0.000000 7 C 4.585555 0.000000 8 H 5.322997 1.080053 0.000000 9 H 4.049260 1.081335 1.804427 0.000000 10 C 4.737447 1.335485 2.127330 2.134293 0.000000 11 H 5.585669 2.112119 2.479647 3.097703 1.094452 12 C 4.328552 2.490740 3.480675 2.799269 1.468254 13 C 3.664168 3.010558 4.090039 2.810008 2.490740 14 H 5.021632 3.405171 4.289281 3.858846 2.162674 15 H 3.909372 4.090039 5.169109 3.847847 3.480675 16 H 3.279445 2.810008 3.847848 2.234422 2.799269 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 C 3.405171 1.335485 0.000000 14 H 2.369708 1.094452 2.112120 0.000000 15 H 4.289281 2.127330 1.080053 2.479648 0.000000 16 H 3.858846 2.134294 1.081335 3.097703 1.804427 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): 4.0526212 2.1420973 1.5921623 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 133.9968973145 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.717728386699E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.99D-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 0.000339183 -0.000303609 0.000040372 2 6 0.000339742 0.000302757 0.000040267 3 1 -0.000226464 0.000206970 -0.000379845 4 1 0.000284035 0.000201820 0.000380755 5 1 0.000283615 -0.000202367 0.000380915 6 1 -0.000226904 -0.000206578 -0.000379695 7 6 -0.000098708 0.000029518 -0.000109684 8 1 -0.000007790 0.000001888 -0.000006420 9 1 -0.000007099 -0.000004091 -0.000036983 10 6 -0.000258853 -0.000025112 0.000076833 11 1 -0.000024080 0.000004953 0.000034858 12 6 -0.000258910 0.000025788 0.000076949 13 6 -0.000098769 -0.000029275 -0.000109781 14 1 -0.000024092 -0.000004931 0.000034943 15 1 -0.000007805 -0.000001872 -0.000006410 16 1 -0.000007101 0.000004142 -0.000037074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380915 RMS 0.000184072 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511714609 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 2.169313 -0.666312 -0.426336 2 6 0 2.170810 0.661133 -0.426641 3 1 0 2.813836 -1.265124 0.201821 4 1 0 1.516313 -1.259770 -1.053200 5 1 0 1.519147 1.255774 -1.053775 6 1 0 2.816680 1.258778 0.201242 7 6 0 -0.816489 -1.504374 0.645328 8 1 0 -0.844506 -2.583613 0.614101 9 1 0 -0.214685 -1.117160 1.455944 10 6 0 -1.459597 -0.732311 -0.234306 11 1 0 -2.051233 -1.182200 -1.037615 12 6 0 -1.457752 0.735944 -0.234130 13 6 0 -0.812689 1.506177 0.645677 14 1 0 -2.048270 1.187511 -1.037320 15 1 0 -0.837992 2.585491 0.614707 16 1 0 -0.211842 1.117258 1.456186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327446 0.000000 3 H 1.081002 2.125773 0.000000 4 H 1.082386 2.123867 1.805179 0.000000 5 H 2.123867 1.082386 3.099623 2.515546 0.000000 6 H 2.125773 1.081002 2.523904 3.099624 1.805178 7 C 3.281132 3.842200 3.665133 2.895996 3.995068 8 H 3.720438 4.550127 3.910480 3.178980 4.807241 9 H 3.070780 3.520943 3.281259 3.051638 3.864671 10 C 3.634586 3.893396 4.328547 3.131267 3.673817 11 H 4.295673 4.647237 5.021152 3.568422 4.323378 12 C 3.893439 3.634435 4.737170 3.674072 3.131129 13 C 3.842039 3.281041 4.585717 3.995109 2.896256 14 H 4.647362 4.295421 5.584887 4.323851 3.568109 15 H 4.549932 3.720275 5.322927 4.807358 3.179322 16 H 3.520641 3.070849 4.050173 3.864427 3.052116 6 7 8 9 10 6 H 0.000000 7 C 4.586082 0.000000 8 H 5.323412 1.080054 0.000000 9 H 4.050746 1.081296 1.804400 0.000000 10 C 4.737160 1.335449 2.127311 2.134211 0.000000 11 H 5.584776 2.112034 2.479579 3.097575 1.094413 12 C 4.328241 2.490721 3.480664 2.799207 1.468256 13 C 3.664840 3.010554 4.090036 2.809990 2.490720 14 H 5.020643 3.405119 4.289244 3.858744 2.162657 15 H 3.909955 4.090036 5.169108 3.847833 3.480664 16 H 3.281289 2.809990 3.847833 2.234420 2.799206 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405119 1.335449 0.000000 14 H 2.369713 1.094413 2.112034 0.000000 15 H 4.289244 2.127311 1.080054 2.479580 0.000000 16 H 3.858744 2.134211 1.081296 3.097576 1.804399 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): 4.0527752 2.1430581 1.5926720 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 134.0104569252 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.717708826080E-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 0.000343249 -0.000001185 0.000033627 2 6 0.000343161 0.000000314 0.000033713 3 1 0.000092357 0.000000554 -0.000065775 4 1 -0.000034321 0.000001127 0.000071047 5 1 -0.000034337 -0.000001028 0.000071063 6 1 0.000092341 -0.000000802 -0.000065761 7 6 -0.000086425 0.000000226 -0.000084989 8 1 -0.000008171 -0.000000015 -0.000006366 9 1 0.000007314 -0.000000130 -0.000017972 10 6 -0.000275959 0.000000119 0.000054803 11 1 -0.000037914 0.000000079 0.000015563 12 6 -0.000276103 0.000000547 0.000054884 13 6 -0.000086396 0.000000025 -0.000085066 14 1 -0.000037958 0.000000009 0.000015593 15 1 -0.000008188 0.000000038 -0.000006361 16 1 0.000007351 0.000000119 -0.000018003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343249 RMS 0.000098757 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 = 0.0006871060 Magnitude of analytic gradient = 0.0006842088 Magnitude of difference = 0.0000079442 Angle between gradients (degrees)= 0.6181 Pt 37 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 = 0.822058969 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66601 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184294 -0.666324 -0.425037 2 6 0 2.185786 0.661106 -0.425338 3 1 0 2.858567 -1.265226 0.172629 4 1 0 1.501715 -1.259598 -1.021554 5 1 0 1.504541 1.255645 -1.022120 6 1 0 2.861405 1.258761 0.172058 7 6 0 -0.820227 -1.504373 0.641691 8 1 0 -0.848719 -2.583627 0.610849 9 1 0 -0.210730 -1.117220 1.446670 10 6 0 -1.471680 -0.732300 -0.231811 11 1 0 -2.071067 -1.182170 -1.029436 12 6 0 -1.469843 0.735962 -0.231630 13 6 0 -0.816424 1.506187 0.642035 14 1 0 -2.068133 1.187527 -1.029122 15 1 0 -0.842214 2.585516 0.611458 16 1 0 -0.207863 1.117311 1.446892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327431 0.000000 3 H 1.081912 2.126253 0.000000 4 H 1.083383 2.124272 1.807527 0.000000 5 H 2.124272 1.083383 3.100903 2.515244 0.000000 6 H 2.126253 1.081912 2.523988 3.100903 1.807526 7 C 3.296571 3.855382 3.716280 2.866655 3.973728 8 H 3.734739 4.561820 3.959064 3.153146 4.790034 9 H 3.072904 3.522804 3.326511 3.007469 3.829826 10 C 3.661671 3.918685 4.381623 3.121348 3.665298 11 H 4.328914 4.677970 5.074757 3.573630 4.327583 12 C 3.918740 3.661523 4.785740 3.665568 3.121202 13 C 3.855224 3.296470 4.626730 3.973771 2.866891 14 H 4.678121 4.328684 5.633168 4.328082 3.573331 15 H 4.561637 3.734580 5.358784 4.790160 3.153474 16 H 3.522483 3.072934 4.086958 3.829566 3.007904 6 7 8 9 10 6 H 0.000000 7 C 4.627081 0.000000 8 H 5.359245 1.080070 0.000000 9 H 4.087534 1.081372 1.804433 0.000000 10 C 4.785714 1.335475 2.127337 2.134351 0.000000 11 H 5.633029 2.112127 2.479667 3.097769 1.094466 12 C 4.381323 2.490742 3.480695 2.799346 1.468264 13 C 3.715982 3.010563 4.090060 2.810083 2.490741 14 H 5.074274 3.405174 4.289298 3.858931 2.162683 15 H 3.958554 4.090060 5.169147 3.847935 3.480695 16 H 3.326502 2.810083 3.847936 2.234533 2.799346 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 C 3.405174 1.335475 0.000000 14 H 2.369699 1.094466 2.112128 0.000000 15 H 4.289298 2.127337 1.080070 2.479668 0.000000 16 H 3.858931 2.134351 1.081372 3.097770 1.804433 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): 4.0650475 2.1184219 1.5771688 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 133.8717662188 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.717018476907E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 0.000326261 -0.000306009 0.000037223 2 6 0.000326800 0.000305192 0.000037135 3 1 -0.000252647 0.000209117 -0.000366500 4 1 0.000307368 0.000202904 0.000365816 5 1 0.000306963 -0.000203530 0.000365990 6 1 -0.000253075 -0.000208638 -0.000366333 7 6 -0.000099076 0.000028276 -0.000102734 8 1 -0.000007719 0.000001772 -0.000006086 9 1 -0.000007884 -0.000003791 -0.000034316 10 6 -0.000244077 -0.000024183 0.000073528 11 1 -0.000022006 0.000004687 0.000032928 12 6 -0.000244172 0.000024859 0.000073710 13 6 -0.000099099 -0.000028068 -0.000102895 14 1 -0.000022010 -0.000004684 0.000033062 15 1 -0.000007733 -0.000001759 -0.000006072 16 1 -0.000007896 0.000003854 -0.000034456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366500 RMS 0.000182861 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553011637 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 2.183749 -0.666323 -0.424952 2 6 0 2.185242 0.661108 -0.425253 3 1 0 2.858928 -1.265213 0.170061 4 1 0 1.500287 -1.259576 -1.018862 5 1 0 1.503113 1.255627 -1.019429 6 1 0 2.861766 1.258746 0.169490 7 6 0 -0.820184 -1.504372 0.641802 8 1 0 -0.848641 -2.583627 0.610936 9 1 0 -0.211192 -1.117220 1.447114 10 6 0 -1.471142 -0.732302 -0.232019 11 1 0 -2.070059 -1.182174 -1.029945 12 6 0 -1.469304 0.735962 -0.231839 13 6 0 -0.816381 1.506186 0.642146 14 1 0 -2.067124 1.187528 -1.029631 15 1 0 -0.842135 2.585516 0.611545 16 1 0 -0.208326 1.117312 1.447336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327432 0.000000 3 H 1.081007 2.125785 0.000000 4 H 1.082496 2.123808 1.805402 0.000000 5 H 2.123808 1.082496 3.099637 2.515204 0.000000 6 H 2.125785 1.081007 2.523961 3.099638 1.805402 7 C 3.296043 3.854931 3.716934 2.863968 3.971774 8 H 3.734234 4.561407 3.959628 3.150684 4.788393 9 H 3.073057 3.522939 3.328424 3.005073 3.827934 10 C 3.660574 3.917661 4.381229 3.118738 3.663068 11 H 4.327470 4.676636 5.073640 3.571202 4.325569 12 C 3.917715 3.660426 4.785375 3.663338 3.118592 13 C 3.854773 3.295943 4.627247 3.971817 2.864204 14 H 4.676785 4.327240 5.632156 4.326066 3.570901 15 H 4.561224 3.734074 5.359188 4.788517 3.151011 16 H 3.522619 3.073090 4.088509 3.827674 3.005509 6 7 8 9 10 6 H 0.000000 7 C 4.627597 0.000000 8 H 5.359648 1.080071 0.000000 9 H 4.089084 1.081335 1.804407 0.000000 10 C 4.785349 1.335440 2.127319 2.134273 0.000000 11 H 5.632019 2.112045 2.479601 3.097648 1.094428 12 C 4.380928 2.490723 3.480685 2.799288 1.468265 13 C 3.716638 3.010560 4.090059 2.810068 2.490723 14 H 5.073156 3.405125 4.289262 3.858835 2.162667 15 H 3.959118 4.090059 5.169147 3.847924 3.480684 16 H 3.328416 2.810069 3.847924 2.234534 2.799287 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 C 3.405124 1.335440 0.000000 14 H 2.369704 1.094428 2.112045 0.000000 15 H 4.289263 2.127319 1.080071 2.479601 0.000000 16 H 3.858835 2.134273 1.081335 3.097649 1.804407 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): 4.0651781 2.1194303 1.5777101 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 133.8857967217 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.716998756380E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 0.000330330 -0.000001418 0.000029284 2 6 0.000330234 0.000000583 0.000029400 3 1 0.000084097 0.000000751 -0.000065665 4 1 -0.000028193 0.000001242 0.000070059 5 1 -0.000028210 -0.000001156 0.000070079 6 1 0.000084080 -0.000000979 -0.000065647 7 6 -0.000087512 0.000000089 -0.000078201 8 1 -0.000008105 -0.000000027 -0.000005942 9 1 0.000005777 -0.000000166 -0.000016532 10 6 -0.000260957 0.000000070 0.000052348 11 1 -0.000035300 0.000000078 0.000014568 12 6 -0.000261152 0.000000557 0.000052471 13 6 -0.000087434 0.000000163 -0.000078320 14 1 -0.000035362 0.000000004 0.000014613 15 1 -0.000008123 0.000000050 -0.000005936 16 1 0.000005832 0.000000159 -0.000016578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330330 RMS 0.000094335 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 = 0.0006569030 Magnitude of analytic gradient = 0.0006535745 Magnitude of difference = 0.0000090738 Angle between gradients (degrees)= 0.7381 Pt 38 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 = 0.856008650 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92715 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199126 -0.666335 -0.423862 2 6 0 2.200614 0.661081 -0.424157 3 1 0 2.901888 -1.265308 0.139908 4 1 0 1.488275 -1.259418 -0.986729 5 1 0 1.491092 1.255506 -0.987285 6 1 0 2.904717 1.258726 0.139348 7 6 0 -0.824306 -1.504375 0.638350 8 1 0 -0.853179 -2.583645 0.607814 9 1 0 -0.208056 -1.117294 1.438250 10 6 0 -1.483240 -0.732292 -0.229495 11 1 0 -2.089520 -1.182147 -1.021920 12 6 0 -1.481414 0.735982 -0.229308 13 6 0 -0.820498 1.506200 0.638687 14 1 0 -2.086627 1.187546 -1.021576 15 1 0 -0.846685 2.585547 0.608427 16 1 0 -0.205153 1.117383 1.438442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327417 0.000000 3 H 1.081887 2.126247 0.000000 4 H 1.083455 2.124201 1.807664 0.000000 5 H 2.124201 1.083455 3.100873 2.514926 0.000000 6 H 2.126247 1.081887 2.524036 3.100872 1.807663 7 C 3.312362 3.868883 3.766977 2.837061 3.952303 8 H 3.749266 4.573714 4.007177 3.127067 4.772738 9 H 3.076580 3.526027 3.373329 2.962813 3.794800 10 C 3.688082 3.943369 4.432822 3.111457 3.656808 11 H 4.360759 4.707447 5.125516 3.578802 4.331759 12 C 3.943439 3.687940 4.832681 3.657096 3.111306 13 C 3.868727 3.312247 4.667568 3.952348 2.837267 14 H 4.707633 4.360563 5.678980 4.332293 3.578529 15 H 4.573546 3.749110 5.394478 4.772873 3.127380 16 H 3.525674 3.076556 4.125180 3.794513 2.963187 6 7 8 9 10 6 H 0.000000 7 C 4.667905 0.000000 8 H 5.394910 1.080088 0.000000 9 H 4.125770 1.081404 1.804437 0.000000 10 C 4.832636 1.335463 2.127339 2.134407 0.000000 11 H 5.678803 2.112130 2.479671 3.097829 1.094478 12 C 4.432529 2.490746 3.480715 2.799432 1.468275 13 C 3.766671 3.010578 4.090093 2.810179 2.490746 14 H 5.125068 3.405179 4.289311 3.859023 2.162694 15 H 4.006683 4.090093 5.169197 3.848049 3.480714 16 H 3.373265 2.810180 3.848050 2.234679 2.799431 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 C 3.405179 1.335463 0.000000 14 H 2.369694 1.094478 2.112131 0.000000 15 H 4.289311 2.127339 1.080088 2.479672 0.000000 16 H 3.859022 2.134408 1.081404 3.097830 1.804437 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): 4.0772676 2.0944619 1.5620449 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 133.7432023372 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.716348231340E-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=2.87D-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 0.000316329 -0.000295285 0.000029965 2 6 0.000316832 0.000294492 0.000029891 3 1 -0.000264176 0.000202183 -0.000337413 4 1 0.000316349 0.000195209 0.000335095 5 1 0.000315977 -0.000195883 0.000335269 6 1 -0.000264571 -0.000201647 -0.000337238 7 6 -0.000102574 0.000025640 -0.000090516 8 1 -0.000007970 0.000001586 -0.000005422 9 1 -0.000008650 -0.000003302 -0.000030150 10 6 -0.000228955 -0.000021958 0.000068583 11 1 -0.000020139 0.000004186 0.000029694 12 6 -0.000229103 0.000022641 0.000068847 13 6 -0.000102555 -0.000025463 -0.000090744 14 1 -0.000020134 -0.000004202 0.000029885 15 1 -0.000007986 -0.000001576 -0.000005401 16 1 -0.000008674 0.000003378 -0.000030345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337413 RMS 0.000175895 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579994943 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 2.198570 -0.666335 -0.423765 2 6 0 2.200058 0.661082 -0.424060 3 1 0 2.902207 -1.265295 0.137243 4 1 0 1.486870 -1.259400 -0.983925 5 1 0 1.489688 1.255493 -0.984481 6 1 0 2.905037 1.258711 0.136683 7 6 0 -0.824255 -1.504375 0.638459 8 1 0 -0.853092 -2.583647 0.607895 9 1 0 -0.208509 -1.117296 1.438703 10 6 0 -1.482699 -0.732293 -0.229712 11 1 0 -2.088512 -1.182150 -1.022446 12 6 0 -1.480871 0.735982 -0.229525 13 6 0 -0.820448 1.506200 0.638796 14 1 0 -2.085617 1.187547 -1.022103 15 1 0 -0.846598 2.585548 0.608508 16 1 0 -0.205607 1.117386 1.438896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327418 0.000000 3 H 1.081013 2.125794 0.000000 4 H 1.082600 2.123756 1.805612 0.000000 5 H 2.123756 1.082600 3.099653 2.514895 0.000000 6 H 2.125794 1.081013 2.524008 3.099653 1.805611 7 C 3.311812 3.868413 3.767612 2.834333 3.950333 8 H 3.748740 4.573284 4.007723 3.124571 4.771087 9 H 3.076715 3.526146 3.375241 2.960343 3.792864 10 C 3.686970 3.942330 4.432398 3.108861 3.654593 11 H 4.359307 4.706103 5.124361 3.576424 4.329787 12 C 3.942399 3.686828 4.832288 3.654881 3.108709 13 C 3.868257 3.311698 4.668073 3.950378 2.834539 14 H 4.706287 4.359109 5.677931 4.330319 3.576148 15 H 4.573115 3.748584 5.394870 4.771220 3.124883 16 H 3.525795 3.076694 4.126739 3.792579 2.960719 6 7 8 9 10 6 H 0.000000 7 C 4.668409 0.000000 8 H 5.395303 1.080090 0.000000 9 H 4.127327 1.081372 1.804415 0.000000 10 C 4.832243 1.335432 2.127322 2.134337 0.000000 11 H 5.677757 2.112056 2.479610 3.097721 1.094444 12 C 4.432104 2.490730 3.480705 2.799380 1.468276 13 C 3.767307 3.010577 4.090094 2.810169 2.490730 14 H 5.123912 3.405134 4.289278 3.858938 2.162679 15 H 4.007228 4.090094 5.169199 3.848043 3.480705 16 H 3.375180 2.810169 3.848043 2.234683 2.799380 11 12 13 14 15 11 H 0.000000 12 C 2.162679 0.000000 13 C 3.405134 1.335432 0.000000 14 H 2.369698 1.094444 2.112056 0.000000 15 H 4.289279 2.127322 1.080090 2.479611 0.000000 16 H 3.858937 2.134337 1.081372 3.097721 1.804415 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): 4.0773879 2.0954706 1.5625891 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 133.7571250422 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.716330025520E-01 A.U. after 9 cycles NFock= 8 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 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 0.000320155 -0.000001581 0.000021375 2 6 0.000320063 0.000000774 0.000021507 3 1 0.000074652 0.000000891 -0.000062794 4 1 -0.000020452 0.000001271 0.000065770 5 1 -0.000020470 -0.000001205 0.000065793 6 1 0.000074635 -0.000001095 -0.000062773 7 6 -0.000092544 0.000000022 -0.000067339 8 1 -0.000008362 -0.000000031 -0.000005184 9 1 0.000003555 -0.000000181 -0.000014413 10 6 -0.000244662 0.000000046 0.000049318 11 1 -0.000032196 0.000000069 0.000013167 12 6 -0.000244924 0.000000541 0.000049496 13 6 -0.000092415 0.000000239 -0.000067502 14 1 -0.000032281 0.000000004 0.000013232 15 1 -0.000008385 0.000000055 -0.000005175 16 1 0.000003631 0.000000179 -0.000014478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320155 RMS 0.000089951 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 = 0.0006264690 Magnitude of analytic gradient = 0.0006231985 Magnitude of difference = 0.0000093234 Angle between gradients (degrees)= 0.8006 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872922145 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18822 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214603 -0.666348 -0.423031 2 6 0 2.216087 0.661054 -0.423320 3 1 0 2.943160 -1.265379 0.106799 4 1 0 1.478187 -1.259266 -0.952254 5 1 0 1.480996 1.255388 -0.952798 6 1 0 2.945982 1.258685 0.106251 7 6 0 -0.828999 -1.504377 0.635356 8 1 0 -0.858184 -2.583665 0.605061 9 1 0 -0.206617 -1.117377 1.430567 10 6 0 -1.494836 -0.732284 -0.227176 11 1 0 -2.107430 -1.182126 -1.014753 12 6 0 -1.493025 0.736001 -0.226978 13 6 0 -0.825183 1.506216 0.635684 14 1 0 -2.104595 1.187566 -1.014364 15 1 0 -0.851705 2.585581 0.605681 16 1 0 -0.203661 1.117466 1.430715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 H 1.081829 2.126219 0.000000 4 H 1.083484 2.124123 1.807700 0.000000 5 H 2.124124 1.083484 3.100796 2.514655 0.000000 6 H 2.126219 1.081829 2.524066 3.100795 1.807699 7 C 3.329562 3.883611 3.816500 2.811350 3.933778 8 H 3.764982 4.586601 4.054177 3.104495 4.757837 9 H 3.082459 3.531176 3.419848 2.921734 3.762775 10 C 3.715191 3.968730 4.482359 3.105208 3.651431 11 H 4.392736 4.737078 5.174289 3.586991 4.338446 12 C 3.968819 3.715061 4.878183 3.651742 3.105057 13 C 3.883454 3.329431 4.707640 3.933821 2.811522 14 H 4.737314 4.392590 5.723092 4.339029 3.586762 15 H 4.586451 3.764836 5.429528 4.757983 3.104797 16 H 3.530774 3.082359 4.163314 3.762447 2.922024 6 7 8 9 10 6 H 0.000000 7 C 4.707966 0.000000 8 H 5.429930 1.080107 0.000000 9 H 4.163936 1.081429 1.804439 0.000000 10 C 4.878114 1.335451 2.127335 2.134460 0.000000 11 H 5.722864 2.112129 2.479661 3.097882 1.094489 12 C 4.482078 2.490752 3.480732 2.799520 1.468287 13 C 3.816183 3.010595 4.090128 2.810285 2.490752 14 H 5.173893 3.405185 4.289320 3.859116 2.162706 15 H 4.053703 4.090128 5.169249 3.848177 3.480732 16 H 3.419707 2.810286 3.848178 2.234845 2.799520 11 12 13 14 15 11 H 0.000000 12 C 2.162706 0.000000 13 C 3.405184 1.335451 0.000000 14 H 2.369694 1.094489 2.112130 0.000000 15 H 4.289320 2.127335 1.080107 2.479662 0.000000 16 H 3.859116 2.134461 1.081430 3.097883 1.804440 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): 4.0889181 2.0697418 1.5465740 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 133.6062734052 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.715726127356E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000305955 -0.000273311 0.000020245 2 6 0.000306425 0.000272540 0.000020180 3 1 -0.000260330 0.000187331 -0.000297260 4 1 0.000309932 0.000180153 0.000293759 5 1 0.000309600 -0.000180828 0.000293912 6 1 -0.000260682 -0.000186781 -0.000297096 7 6 -0.000106746 0.000022018 -0.000074879 8 1 -0.000008329 0.000001362 -0.000004535 9 1 -0.000009201 -0.000002702 -0.000025093 10 6 -0.000212672 -0.000018786 0.000062056 11 1 -0.000018402 0.000003526 0.000025528 12 6 -0.000212890 0.000019483 0.000062424 13 6 -0.000106688 -0.000021879 -0.000075172 14 1 -0.000018386 -0.000003564 0.000025790 15 1 -0.000008348 -0.000001354 -0.000004504 16 1 -0.000009239 0.000002792 -0.000025355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309932 RMS 0.000163750 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587885028 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 2.214062 -0.666348 -0.422922 2 6 0 2.215547 0.661056 -0.423211 3 1 0 2.943458 -1.265367 0.104109 4 1 0 1.476835 -1.259253 -0.949405 5 1 0 1.479645 1.255379 -0.949949 6 1 0 2.946279 1.258671 0.103560 7 6 0 -0.828938 -1.504378 0.635450 8 1 0 -0.858089 -2.583667 0.605125 9 1 0 -0.207025 -1.117381 1.430993 10 6 0 -1.494322 -0.732285 -0.227390 11 1 0 -2.106483 -1.182129 -1.015263 12 6 0 -1.492510 0.736001 -0.227193 13 6 0 -0.825123 1.506217 0.635779 14 1 0 -2.103646 1.187567 -1.014876 15 1 0 -0.851609 2.585583 0.605745 16 1 0 -0.204072 1.117471 1.431143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 H 1.081019 2.125799 0.000000 4 H 1.082693 2.123714 1.805799 0.000000 5 H 2.123714 1.082693 3.099668 2.514634 0.000000 6 H 2.125800 1.081020 2.524039 3.099669 1.805799 7 C 3.329009 3.883137 3.817122 2.808637 3.931833 8 H 3.764453 4.586168 4.054712 3.102017 4.756210 9 H 3.082547 3.531255 3.421704 2.919214 3.760815 10 C 3.714121 3.967728 4.481959 3.102705 3.649299 11 H 4.391357 4.735800 5.173183 3.584754 4.336592 12 C 3.967817 3.713990 4.877811 3.649608 3.102553 13 C 3.882980 3.328878 4.708137 3.931876 2.808809 14 H 4.736033 4.391208 5.722086 4.337172 3.584521 15 H 4.586017 3.764306 5.429915 4.756354 3.102317 16 H 3.530855 3.082450 4.164838 3.760489 2.919507 6 7 8 9 10 6 H 0.000000 7 C 4.708462 0.000000 8 H 5.430318 1.080108 0.000000 9 H 4.165457 1.081403 1.804422 0.000000 10 C 4.877743 1.335424 2.127320 2.134401 0.000000 11 H 5.721860 2.112065 2.479608 3.097790 1.094461 12 C 4.481677 2.490739 3.480724 2.799478 1.468288 13 C 3.816807 3.010597 4.090132 2.810280 2.490739 14 H 5.172785 3.405147 4.289291 3.859045 2.162693 15 H 4.054237 4.090131 5.169254 3.848176 3.480724 16 H 3.421568 2.810281 3.848177 2.234854 2.799478 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 C 3.405147 1.335424 0.000000 14 H 2.369698 1.094460 2.112065 0.000000 15 H 4.289292 2.127320 1.080108 2.479608 0.000000 16 H 3.859045 2.134401 1.081403 3.097790 1.804422 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): 4.0890409 2.0707056 1.5470943 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 133.6195555337 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.715710622301E-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 0.000309439 -0.000001653 0.000011759 2 6 0.000309370 0.000000875 0.000011879 3 1 0.000064923 0.000000955 -0.000057769 4 1 -0.000012561 0.000001222 0.000059124 5 1 -0.000012575 -0.000001176 0.000059144 6 1 0.000064909 -0.000001134 -0.000057750 7 6 -0.000098797 0.000000034 -0.000054059 8 1 -0.000008729 -0.000000028 -0.000004214 9 1 0.000001051 -0.000000174 -0.000011882 10 6 -0.000226456 0.000000045 0.000045469 11 1 -0.000028717 0.000000055 0.000011459 12 6 -0.000226804 0.000000497 0.000045721 13 6 -0.000098619 0.000000240 -0.000054262 14 1 -0.000028830 0.000000010 0.000011548 15 1 -0.000008759 0.000000052 -0.000004198 16 1 0.000001153 0.000000178 -0.000011968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309439 RMS 0.000085243 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 = 0.0005933721 Magnitude of analytic gradient = 0.0005905841 Magnitude of difference = 0.0000087767 Angle between gradients (degrees)= 0.8055 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868968246 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44923 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230842 -0.666363 -0.422635 2 6 0 2.232324 0.661028 -0.422918 3 1 0 2.982351 -1.265440 0.073889 4 1 0 1.471697 -1.259146 -0.918863 5 1 0 1.474502 1.255293 -0.919397 6 1 0 2.985168 1.258638 0.073351 7 6 0 -0.834435 -1.504376 0.632819 8 1 0 -0.863862 -2.583681 0.602700 9 1 0 -0.206655 -1.117460 1.423842 10 6 0 -1.506454 -0.732276 -0.224878 11 1 0 -2.124655 -1.182111 -1.008080 12 6 0 -1.504665 0.736022 -0.224664 13 6 0 -0.830608 1.506230 0.633135 14 1 0 -2.121906 1.187590 -1.007626 15 1 0 -0.857405 2.585612 0.603333 16 1 0 -0.203624 1.117554 1.423928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327391 0.000000 3 H 1.081756 2.126179 0.000000 4 H 1.083484 2.124049 1.807671 0.000000 5 H 2.124049 1.083484 3.100697 2.514441 0.000000 6 H 2.126179 1.081756 2.524079 3.100696 1.807671 7 C 3.348458 3.899816 3.864887 2.790358 3.918716 8 H 3.782144 4.600695 4.100093 3.086160 4.745782 9 H 3.091013 3.538667 3.466127 2.885344 3.734571 10 C 3.743106 3.994869 4.530221 3.102997 3.649505 11 H 4.424828 4.766848 5.221027 3.598284 4.347728 12 C 3.994983 3.742996 4.922225 3.649841 3.102859 13 C 3.899652 3.348308 4.746954 3.918751 2.790495 14 H 4.767156 4.424756 5.765455 4.348376 3.598127 15 H 4.600567 3.782015 5.463940 4.745941 3.086462 16 H 3.538188 3.090808 4.201392 3.734176 2.885524 6 7 8 9 10 6 H 0.000000 7 C 4.747275 0.000000 8 H 5.464307 1.080126 0.000000 9 H 4.202072 1.081448 1.804438 0.000000 10 C 4.922129 1.335437 2.127324 2.134508 0.000000 11 H 5.765158 2.112125 2.479639 3.097927 1.094499 12 C 4.529961 2.490756 3.480745 2.799607 1.468299 13 C 3.864558 3.010608 4.090159 2.810389 2.490756 14 H 5.220705 3.405190 4.289325 3.859207 2.162721 15 H 4.099647 4.090159 5.169297 3.848306 3.480745 16 H 3.465885 2.810390 3.848307 2.235016 2.799607 11 12 13 14 15 11 H 0.000000 12 C 2.162721 0.000000 13 C 3.405190 1.335437 0.000000 14 H 2.369703 1.094500 2.112126 0.000000 15 H 4.289325 2.127325 1.080126 2.479640 0.000000 16 H 3.859207 2.134509 1.081449 3.097929 1.804439 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): 4.0997142 2.0441029 1.5306971 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 133.4584839316 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.715157187363E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000292361 -0.000245983 0.000010173 2 6 0.000292837 0.000245245 0.000010102 3 1 -0.000246270 0.000168577 -0.000254079 4 1 0.000293081 0.000161786 0.000250016 5 1 0.000292774 -0.000162408 0.000250127 6 1 -0.000246591 -0.000168067 -0.000253949 7 6 -0.000109281 0.000017824 -0.000058082 8 1 -0.000008593 0.000001116 -0.000003566 9 1 -0.000009357 -0.000002069 -0.000019768 10 6 -0.000194959 -0.000015062 0.000054242 11 1 -0.000016775 0.000002788 0.000020885 12 6 -0.000195274 0.000015775 0.000054739 13 6 -0.000109179 -0.000017732 -0.000058441 14 1 -0.000016751 -0.000002851 0.000021228 15 1 -0.000008617 -0.000001111 -0.000003522 16 1 -0.000009408 0.000002174 -0.000020103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293081 RMS 0.000148951 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573526391 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 2.230341 -0.666362 -0.422519 2 6 0 2.231822 0.661029 -0.422802 3 1 0 2.982627 -1.265428 0.071248 4 1 0 1.470444 -1.259137 -0.916047 5 1 0 1.473249 1.255288 -0.916581 6 1 0 2.985444 1.258625 0.070710 7 6 0 -0.834367 -1.504378 0.632894 8 1 0 -0.863762 -2.583684 0.602744 9 1 0 -0.207001 -1.117466 1.424219 10 6 0 -1.505990 -0.732277 -0.225079 11 1 0 -2.123812 -1.182113 -1.008548 12 6 0 -1.504200 0.736021 -0.224866 13 6 0 -0.830541 1.506232 0.633210 14 1 0 -2.121058 1.187590 -1.008096 15 1 0 -0.857304 2.585615 0.603376 16 1 0 -0.203974 1.117560 1.424306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327392 0.000000 3 H 1.081027 2.125801 0.000000 4 H 1.082772 2.123682 1.805959 0.000000 5 H 2.123682 1.082772 3.099684 2.514427 0.000000 6 H 2.125801 1.081027 2.524055 3.099684 1.805959 7 C 3.347925 3.899359 3.865487 2.787744 3.916851 8 H 3.781635 4.600277 4.100609 3.083775 4.744226 9 H 3.091047 3.538699 3.467874 2.882835 3.732633 10 C 3.742124 3.993950 4.529872 3.100674 3.647527 11 H 4.423582 4.765692 5.220021 3.596271 4.346059 12 C 3.994063 3.742013 4.921900 3.647862 3.100534 13 C 3.899196 3.347775 4.747436 3.916886 2.787880 14 H 4.765996 4.423506 5.764537 4.346704 3.596109 15 H 4.600149 3.781504 5.464317 4.744384 3.084075 16 H 3.538224 3.090847 4.202835 3.732241 2.883020 6 7 8 9 10 6 H 0.000000 7 C 4.747757 0.000000 8 H 5.464685 1.080127 0.000000 9 H 4.203511 1.081427 1.804425 0.000000 10 C 4.921804 1.335416 2.127312 2.134462 0.000000 11 H 5.764243 2.112073 2.479595 3.097854 1.094477 12 C 4.529611 2.490746 3.480739 2.799575 1.468300 13 C 3.865159 3.010613 4.090165 2.810390 2.490746 14 H 5.219696 3.405160 4.289302 3.859152 2.162710 15 H 4.100164 4.090164 5.169304 3.848310 3.480739 16 H 3.467637 2.810390 3.848311 2.235029 2.799575 11 12 13 14 15 11 H 0.000000 12 C 2.162710 0.000000 13 C 3.405160 1.335416 0.000000 14 H 2.369705 1.094477 2.112073 0.000000 15 H 4.289303 2.127312 1.080127 2.479595 0.000000 16 H 3.859152 2.134462 1.081427 3.097854 1.804425 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): 4.0998444 2.0449826 1.5311708 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 133.4707031514 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.715144631918E-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 0.000295529 -0.000001607 0.000002453 2 6 0.000295505 0.000000866 0.000002528 3 1 0.000055770 0.000000928 -0.000051681 4 1 -0.000005814 0.000001105 0.000051539 5 1 -0.000005819 -0.000001075 0.000051550 6 1 0.000055763 -0.000001084 -0.000051668 7 6 -0.000103648 0.000000097 -0.000040370 8 1 -0.000008999 -0.000000019 -0.000003185 9 1 -0.000001318 -0.000000150 -0.000009264 10 6 -0.000206301 0.000000056 0.000040789 11 1 -0.000025059 0.000000039 0.000009601 12 6 -0.000206760 0.000000439 0.000041137 13 6 -0.000103417 0.000000184 -0.000040611 14 1 -0.000025207 0.000000017 0.000009721 15 1 -0.000009038 0.000000044 -0.000003160 16 1 -0.000001186 0.000000159 -0.000009377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295529 RMS 0.000079950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560041 Magnitude of analytic gradient = 0.0005539085 Magnitude of difference = 0.0000076832 Angle between gradients (degrees)= 0.7632 Pt 41 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 = 0.854634646 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71022 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247803 -0.666379 -0.422696 2 6 0 2.249285 0.661002 -0.422978 3 1 0 3.019585 -1.265490 0.041481 4 1 0 1.468582 -1.259055 -0.886873 5 1 0 1.471388 1.255220 -0.887404 6 1 0 3.022403 1.258585 0.040946 7 6 0 -0.840634 -1.504369 0.630796 8 1 0 -0.870234 -2.583691 0.600793 9 1 0 -0.208250 -1.117538 1.418201 10 6 0 -1.518029 -0.732269 -0.222640 11 1 0 -2.141060 -1.182101 -1.002020 12 6 0 -1.516272 0.736042 -0.222401 13 6 0 -0.836791 1.506240 0.631096 14 1 0 -2.138433 1.187618 -1.001468 15 1 0 -0.863809 2.585639 0.601447 16 1 0 -0.205111 1.117639 1.418196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 H 1.081685 2.126136 0.000000 4 H 1.083472 2.123985 1.807621 0.000000 5 H 2.123986 1.083472 3.100600 2.514277 0.000000 6 H 2.126136 1.081685 2.524077 3.100600 1.807621 7 C 3.369053 3.917508 3.912243 2.774161 3.907136 8 H 3.800760 4.616009 4.145018 3.072111 4.736577 9 H 3.102362 3.548609 3.512289 2.853973 3.710388 10 C 3.771718 4.021691 4.576465 3.104602 3.650841 11 H 4.456872 4.796608 5.265749 3.612298 4.359295 12 C 4.021836 3.771642 4.964853 3.651203 3.104495 13 C 3.917330 3.368882 4.785580 3.907151 2.774265 14 H 4.797015 4.456910 5.806086 4.360034 3.612256 15 H 4.615909 3.800662 5.497773 4.736751 3.072431 16 H 3.548012 3.102015 4.239495 3.709887 2.854009 6 7 8 9 10 6 H 0.000000 7 C 4.785906 0.000000 8 H 5.498103 1.080144 0.000000 9 H 4.240273 1.081460 1.804434 0.000000 10 C 4.964726 1.335424 2.127309 2.134552 0.000000 11 H 5.805694 2.112120 2.479609 3.097966 1.094509 12 C 4.576240 2.490757 3.480752 2.799688 1.468311 13 C 3.911903 3.010612 4.090180 2.810482 2.490757 14 H 5.265538 3.405196 4.289328 3.859294 2.162738 15 H 4.144620 4.090179 5.169334 3.848424 3.480752 16 H 3.511912 2.810483 3.848425 2.235179 2.799688 11 12 13 14 15 11 H 0.000000 12 C 2.162738 0.000000 13 C 3.405196 1.335424 0.000000 14 H 2.369720 1.094509 2.112122 0.000000 15 H 4.289329 2.127309 1.080144 2.479610 0.000000 16 H 3.859294 2.134554 1.081461 3.097968 1.804435 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): 4.1094966 2.0176647 1.5144873 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 133.2998328800 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 -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) = 0.714642647889E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=4.94D-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 0.000274240 -0.000219306 0.000001543 2 6 0.000274771 0.000218614 0.000001444 3 1 -0.000228947 0.000150118 -0.000214547 4 1 0.000272610 0.000144094 0.000210417 5 1 0.000272301 -0.000144623 0.000210468 6 1 -0.000229260 -0.000149688 -0.000214471 7 6 -0.000108832 0.000013609 -0.000042238 8 1 -0.000008628 0.000000871 -0.000002647 9 1 -0.000009131 -0.000001482 -0.000014758 10 6 -0.000175917 -0.000011314 0.000045766 11 1 -0.000015176 0.000002070 0.000016295 12 6 -0.000176360 0.000012049 0.000046430 13 6 -0.000108674 -0.000013583 -0.000042671 14 1 -0.000015149 -0.000002162 0.000016739 15 1 -0.000008658 -0.000000870 -0.000002585 16 1 -0.000009191 0.000001602 -0.000015184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274771 RMS 0.000134107 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543316678 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 2.247350 -0.666378 -0.422579 2 6 0 2.248832 0.661002 -0.422861 3 1 0 3.019827 -1.265481 0.038934 4 1 0 1.467456 -1.259050 -0.884145 5 1 0 1.470262 1.255219 -0.884676 6 1 0 3.022645 1.258574 0.038399 7 6 0 -0.840562 -1.504373 0.630853 8 1 0 -0.870134 -2.583695 0.600819 9 1 0 -0.208535 -1.117546 1.418526 10 6 0 -1.517620 -0.732269 -0.222823 11 1 0 -2.140328 -1.182102 -1.002438 12 6 0 -1.515862 0.736041 -0.222585 13 6 0 -0.836721 1.506243 0.631154 14 1 0 -2.137695 1.187617 -1.001889 15 1 0 -0.863707 2.585643 0.601473 16 1 0 -0.205401 1.117647 1.418524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 H 1.081036 2.125800 0.000000 4 H 1.082837 2.123660 1.806093 0.000000 5 H 2.123660 1.082838 3.099699 2.514270 0.000000 6 H 2.125800 1.081036 2.524056 3.099698 1.806093 7 C 3.368554 3.917080 3.912805 2.771705 3.905391 8 H 3.800284 4.615618 4.145504 3.069875 4.735125 9 H 3.102353 3.548604 3.513899 2.851537 3.708519 10 C 3.770842 4.020869 4.576162 3.102503 3.649055 11 H 4.455774 4.795588 5.264846 3.610542 4.357839 12 C 4.021012 3.770764 4.964570 3.649416 3.102394 13 C 3.916903 3.368384 4.786036 3.905407 2.771809 14 H 4.795990 4.455807 5.805260 4.358573 3.610494 15 H 4.615518 3.800184 5.498131 4.735298 3.070192 16 H 3.548012 3.102012 4.240833 3.708021 2.851579 6 7 8 9 10 6 H 0.000000 7 C 4.786361 0.000000 8 H 5.498462 1.080145 0.000000 9 H 4.241606 1.081444 1.804425 0.000000 10 C 4.964444 1.335407 2.127299 2.134518 0.000000 11 H 5.804871 2.112081 2.479574 3.097911 1.094492 12 C 4.575937 2.490751 3.480748 2.799666 1.468312 13 C 3.912467 3.010618 4.090187 2.810487 2.490751 14 H 5.264632 3.405174 4.289310 3.859254 2.162730 15 H 4.145105 4.090187 5.169342 3.848433 3.480748 16 H 3.513528 2.810488 3.848434 2.235195 2.799666 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 C 3.405174 1.335407 0.000000 14 H 2.369721 1.094492 2.112081 0.000000 15 H 4.289311 2.127299 1.080145 2.479575 0.000000 16 H 3.859254 2.134518 1.081445 3.097912 1.804426 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): 4.1096302 2.0184462 1.5149071 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 133.3108448915 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.714632592151E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 0.000277201 -0.000001488 -0.000005089 2 6 0.000277247 0.000000799 -0.000005094 3 1 0.000047635 0.000000849 -0.000045619 4 1 -0.000000837 0.000000963 0.000044314 5 1 -0.000000831 -0.000000944 0.000044311 6 1 0.000047640 -0.000000985 -0.000045620 7 6 -0.000105437 0.000000170 -0.000027896 8 1 -0.000009034 -0.000000009 -0.000002235 9 1 -0.000003269 -0.000000122 -0.000006831 10 6 -0.000184680 0.000000064 0.000035485 11 1 -0.000021419 0.000000025 0.000007753 12 6 -0.000185284 0.000000379 0.000035964 13 6 -0.000105137 0.000000106 -0.000028182 14 1 -0.000021613 0.000000024 0.000007913 15 1 -0.000009085 0.000000033 -0.000002198 16 1 -0.000003097 0.000000134 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277247 RMS 0.000073946 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 = 0.0005137798 Magnitude of analytic gradient = 0.0005123137 Magnitude of difference = 0.0000065030 Angle between gradients (degrees)= 0.7075 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847966018 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97126 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265341 -0.666396 -0.423186 2 6 0 2.266829 0.660976 -0.423471 3 1 0 3.055096 -1.265535 0.009533 4 1 0 1.468308 -1.258986 -0.856161 5 1 0 1.471126 1.255166 -0.856702 6 1 0 3.057925 1.258530 0.008991 7 6 0 -0.847536 -1.504357 0.629295 8 1 0 -0.877244 -2.583694 0.599351 9 1 0 -0.211360 -1.117608 1.413688 10 6 0 -1.529469 -0.732261 -0.220503 11 1 0 -2.156527 -1.182096 -0.996659 12 6 0 -1.527759 0.736061 -0.220226 13 6 0 -0.843670 1.506245 0.629575 14 1 0 -2.154080 1.187648 -0.995960 15 1 0 -0.870865 2.585660 0.600041 16 1 0 -0.208061 1.117718 1.413551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 H 1.081631 2.126100 0.000000 4 H 1.083464 2.123938 1.807586 0.000000 5 H 2.123938 1.083464 3.100525 2.514154 0.000000 6 H 2.126100 1.081631 2.524067 3.100525 1.807585 7 C 3.391150 3.936528 3.958746 2.762230 3.898634 8 H 3.820662 4.632412 4.189120 3.061859 4.729881 9 H 3.116367 3.560890 3.558548 2.827275 3.689917 10 C 3.800790 4.048974 4.621205 3.109368 3.654886 11 H 4.488623 4.826130 5.308521 3.628371 4.372608 12 C 4.049159 3.800770 5.006170 3.655277 3.109323 13 C 3.936321 3.390957 4.823649 3.898609 2.762307 14 H 4.826680 4.488827 5.845053 4.373472 3.628509 15 H 4.632348 3.820617 5.531146 4.730070 3.062228 16 H 3.560110 3.115822 4.277774 3.689245 2.827121 6 7 8 9 10 6 H 0.000000 7 C 4.823996 0.000000 8 H 5.531434 1.080161 0.000000 9 H 4.278718 1.081465 1.804427 0.000000 10 C 5.006006 1.335411 2.127290 2.134593 0.000000 11 H 5.844526 2.112117 2.479575 3.098001 1.094518 12 C 4.621040 2.490756 3.480755 2.799763 1.468323 13 C 3.958399 3.010604 4.090189 2.810562 2.490755 14 H 5.308479 3.405203 4.289330 3.859375 2.162759 15 H 4.188795 4.090188 5.169359 3.848528 3.480755 16 H 3.557988 2.810563 3.848530 2.235329 2.799764 11 12 13 14 15 11 H 0.000000 12 C 2.162758 0.000000 13 C 3.405203 1.335411 0.000000 14 H 2.369745 1.094519 2.112118 0.000000 15 H 4.289331 2.127290 1.080162 2.479576 0.000000 16 H 3.859375 2.134595 1.081467 3.098004 1.804428 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): 4.1182251 1.9907124 1.4980927 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 133.1320996381 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 -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) = 0.714181485857E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=2.87D-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 0.000251861 -0.000197870 -0.000004766 2 6 0.000252522 0.000197244 -0.000004925 3 1 -0.000214818 0.000135200 -0.000182454 4 1 0.000254924 0.000130053 0.000178528 5 1 0.000254570 -0.000130444 0.000178500 6 1 -0.000215168 -0.000134891 -0.000182452 7 6 -0.000105195 0.000009764 -0.000028562 8 1 -0.000008396 0.000000643 -0.000001856 9 1 -0.000008625 -0.000000984 -0.000010387 10 6 -0.000155957 -0.000007922 0.000037233 11 1 -0.000013544 0.000001436 0.000012118 12 6 -0.000156581 0.000008686 0.000038127 13 6 -0.000104949 -0.000009829 -0.000029094 14 1 -0.000013524 -0.000001560 0.000012688 15 1 -0.000008437 -0.000000647 -0.000001770 16 1 -0.000008683 0.000001119 -0.000010927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254924 RMS 0.000121211 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580003397 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 2.264929 -0.666395 -0.423071 2 6 0 2.266417 0.660976 -0.423357 3 1 0 3.055292 -1.265527 0.007078 4 1 0 1.467306 -1.258983 -0.853525 5 1 0 1.470125 1.255166 -0.854066 6 1 0 3.058121 1.258520 0.006536 7 6 0 -0.847463 -1.504361 0.629340 8 1 0 -0.877146 -2.583699 0.599365 9 1 0 -0.211597 -1.117618 1.413972 10 6 0 -1.529105 -0.732262 -0.220670 11 1 0 -2.155883 -1.182096 -0.997036 12 6 0 -1.527394 0.736061 -0.220394 13 6 0 -0.843598 1.506249 0.629620 14 1 0 -2.153429 1.187647 -0.996342 15 1 0 -0.870765 2.585665 0.600054 16 1 0 -0.208304 1.117728 1.413839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 H 1.081046 2.125797 0.000000 4 H 1.082891 2.123644 1.806206 0.000000 5 H 2.123645 1.082891 3.099713 2.514151 0.000000 6 H 2.125797 1.081046 2.524049 3.099712 1.806205 7 C 3.390684 3.936128 3.959261 2.759937 3.897011 8 H 3.820218 4.632048 4.189564 3.059774 4.728534 9 H 3.116329 3.560860 3.560026 2.824932 3.688128 10 C 3.800000 4.048232 4.620924 3.107479 3.653278 11 H 4.487646 4.825221 5.307688 3.626846 4.371341 12 C 4.048416 3.799977 5.005907 3.653667 3.107431 13 C 3.935922 3.390492 4.824069 3.896987 2.760015 14 H 4.825765 4.487843 5.844287 4.372199 3.626975 15 H 4.631982 3.820171 5.531476 4.728719 3.060140 16 H 3.560087 3.115791 4.279012 3.687461 2.824785 6 7 8 9 10 6 H 0.000000 7 C 4.824415 0.000000 8 H 5.531765 1.080162 0.000000 9 H 4.279948 1.081455 1.804421 0.000000 10 C 5.005744 1.335399 2.127283 2.134569 0.000000 11 H 5.843766 2.112088 2.479548 3.097962 1.094507 12 C 4.620758 2.490752 3.480753 2.799750 1.468324 13 C 3.958915 3.010613 4.090198 2.810571 2.490752 14 H 5.307640 3.405187 4.289317 3.859349 2.162752 15 H 4.189239 4.090197 5.169369 3.848541 3.480753 16 H 3.559475 2.810572 3.848543 2.235348 2.799750 11 12 13 14 15 11 H 0.000000 12 C 2.162752 0.000000 13 C 3.405188 1.335399 0.000000 14 H 2.369745 1.094507 2.112088 0.000000 15 H 4.289318 2.127283 1.080162 2.479549 0.000000 16 H 3.859349 2.134569 1.081456 3.097963 1.804422 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): 4.1183546 1.9914108 1.4984679 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 133.1420711521 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.714173186905E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000254767 -0.000001364 -0.000010346 2 6 0.000254907 0.000000746 -0.000010476 3 1 0.000040532 0.000000774 -0.000040224 4 1 0.000002423 0.000000848 0.000038143 5 1 0.000002445 -0.000000834 0.000038120 6 1 0.000040552 -0.000000892 -0.000040244 7 6 -0.000103802 0.000000217 -0.000017406 8 1 -0.000008802 -0.000000002 -0.000001434 9 1 -0.000004711 -0.000000098 -0.000004710 10 6 -0.000162317 0.000000069 0.000029850 11 1 -0.000017931 0.000000015 0.000006014 12 6 -0.000163125 0.000000322 0.000030514 13 6 -0.000103398 0.000000038 -0.000017751 14 1 -0.000018191 0.000000027 0.000006232 15 1 -0.000008869 0.000000024 -0.000001379 16 1 -0.000004480 0.000000111 -0.000004903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254907 RMS 0.000067297 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 = 0.0004672840 Magnitude of analytic gradient = 0.0004662504 Magnitude of difference = 0.0000055987 Angle between gradients (degrees)= 0.6754 Pt 43 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 = 0.860327624 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23235 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283282 -0.666414 -0.424048 2 6 0 2.284785 0.660951 -0.424350 3 1 0 3.089137 -1.265577 -0.022233 4 1 0 1.470268 -1.258932 -0.826329 5 1 0 1.473117 1.255126 -0.826904 6 1 0 3.091994 1.258472 -0.022806 7 6 0 -0.855057 -1.504340 0.628304 8 1 0 -0.884807 -2.583693 0.598358 9 1 0 -0.215909 -1.117673 1.410318 10 6 0 -1.540677 -0.732253 -0.218513 11 1 0 -2.170943 -1.182094 -0.992075 12 6 0 -1.539039 0.736081 -0.218176 13 6 0 -0.851154 1.506246 0.628554 14 1 0 -2.168774 1.187682 -0.991146 15 1 0 -0.878497 2.585677 0.599108 16 1 0 -0.212365 1.117793 1.409979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327365 0.000000 3 H 1.081598 2.126074 0.000000 4 H 1.083467 2.123906 1.807581 0.000000 5 H 2.123906 1.083466 3.100478 2.514060 0.000000 6 H 2.126075 1.081599 2.524052 3.100479 1.807581 7 C 3.414490 3.956662 4.004606 2.753783 3.892644 8 H 3.841622 4.649727 4.232586 3.054685 4.725220 9 H 3.132809 3.575329 3.605191 2.804592 3.672621 10 C 3.830045 4.076462 4.664561 3.116508 3.660979 11 H 4.519813 4.855167 5.349393 3.645792 4.387083 12 C 4.076704 3.830115 5.046289 3.661401 3.116575 13 C 3.956402 3.414271 4.861319 3.892544 2.753843 14 H 4.855932 4.520275 5.882423 4.388133 3.646216 15 H 4.649709 3.841665 5.564202 4.725419 3.055153 16 H 3.574256 3.131968 4.316433 3.671669 2.804167 6 7 8 9 10 6 H 0.000000 7 C 4.861717 0.000000 8 H 5.564443 1.080178 0.000000 9 H 4.317654 1.081465 1.804416 0.000000 10 C 5.046080 1.335399 2.127269 2.134630 0.000000 11 H 5.881697 2.112114 2.479537 3.098032 1.094528 12 C 4.664496 2.490752 3.480753 2.799833 1.468335 13 C 4.004258 3.010589 4.090189 2.810630 2.490752 14 H 5.349614 3.405210 4.289331 3.859452 2.162780 15 H 4.232381 4.090188 5.169374 3.848621 3.480753 16 H 3.604365 2.810632 3.848624 2.235469 2.799834 11 12 13 14 15 11 H 0.000000 12 C 2.162780 0.000000 13 C 3.405210 1.335399 0.000000 14 H 2.369777 1.094529 2.112116 0.000000 15 H 4.289332 2.127269 1.080178 2.479538 0.000000 16 H 3.859453 2.134633 1.081468 3.098035 1.804419 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): 4.1259211 1.9635640 1.4816734 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 132.9577196322 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -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) = 0.713771811518E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000226369 -0.000183393 -0.000008759 2 6 0.000227269 0.000182853 -0.000009014 3 1 -0.000207186 0.000125054 -0.000158161 4 1 0.000243383 0.000120727 0.000154572 5 1 0.000242921 -0.000120925 0.000154437 6 1 -0.000207633 -0.000124917 -0.000158260 7 6 -0.000098915 0.000006443 -0.000017323 8 1 -0.000007932 0.000000441 -0.000001214 9 1 -0.000007946 -0.000000578 -0.000006716 10 6 -0.000135598 -0.000005030 0.000029014 11 1 -0.000011865 0.000000904 0.000008470 12 6 -0.000136501 0.000005847 0.000030253 13 6 -0.000098521 -0.000006638 -0.000018012 14 1 -0.000011872 -0.000001068 0.000009221 15 1 -0.000007990 -0.000000452 -0.000001092 16 1 -0.000007983 0.000000733 -0.000007416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243383 RMS 0.000111101 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575321683 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 2.282891 -0.666413 -0.423935 2 6 0 2.284393 0.660952 -0.424236 3 1 0 3.089281 -1.265571 -0.024650 4 1 0 1.469359 -1.258930 -0.823729 5 1 0 1.472207 1.255128 -0.824304 6 1 0 3.092138 1.258463 -0.025223 7 6 0 -0.854981 -1.504345 0.628342 8 1 0 -0.884708 -2.583699 0.598366 9 1 0 -0.216113 -1.117684 1.410578 10 6 0 -1.540338 -0.732254 -0.218672 11 1 0 -2.170353 -1.182094 -0.992429 12 6 0 -1.538698 0.736080 -0.218336 13 6 0 -0.851080 1.506251 0.628593 14 1 0 -2.168173 1.187680 -0.991507 15 1 0 -0.878396 2.585682 0.599115 16 1 0 -0.212578 1.117804 1.410246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 H 1.081057 2.125794 0.000000 4 H 1.082934 2.123634 1.806301 0.000000 5 H 2.123635 1.082935 3.099726 2.514060 0.000000 6 H 2.125795 1.081057 2.524036 3.099725 1.806300 7 C 3.414038 3.956274 4.005074 2.751599 3.891102 8 H 3.841194 4.649374 4.232990 3.052704 4.723942 9 H 3.132747 3.575279 3.606575 2.802302 3.670880 10 C 3.829301 4.075764 4.664274 3.114764 3.659495 11 H 4.518904 4.854320 5.348581 3.644429 4.385950 12 C 4.076003 3.829369 5.046019 3.659914 3.114828 13 C 3.956015 3.413821 4.861704 3.891002 2.751660 14 H 4.855077 4.519357 5.881673 4.386991 3.644842 15 H 4.649354 3.841234 5.564503 4.724138 3.053167 16 H 3.574216 3.131918 4.317601 3.669935 2.801887 6 7 8 9 10 6 H 0.000000 7 C 4.862100 0.000000 8 H 5.564745 1.080179 0.000000 9 H 4.318811 1.081459 1.804414 0.000000 10 C 5.045812 1.335392 2.127264 2.134616 0.000000 11 H 5.880954 2.112095 2.479518 3.098007 1.094521 12 C 4.664206 2.490751 3.480753 2.799828 1.468335 13 C 4.004728 3.010599 4.090200 2.810644 2.490750 14 H 5.348794 3.405200 4.289322 3.859437 2.162776 15 H 4.232783 4.090199 5.169385 3.848638 3.480753 16 H 3.605761 2.810645 3.848641 2.235491 2.799828 11 12 13 14 15 11 H 0.000000 12 C 2.162776 0.000000 13 C 3.405201 1.335391 0.000000 14 H 2.369775 1.094521 2.112095 0.000000 15 H 4.289324 2.127264 1.080179 2.479518 0.000000 16 H 3.859438 2.134616 1.081460 3.098008 1.804415 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): 4.1260414 1.9642130 1.4820236 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 132.9670272187 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.713764565919E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-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 0.000229397 -0.000001293 -0.000013522 2 6 0.000229668 0.000000767 -0.000013832 3 1 0.000034247 0.000000744 -0.000035641 4 1 0.000004380 0.000000797 0.000033122 5 1 0.000004424 -0.000000780 0.000033069 6 1 0.000034288 -0.000000850 -0.000035691 7 6 -0.000099300 0.000000224 -0.000008913 8 1 -0.000008341 0.000000001 -0.000000791 9 1 -0.000005695 -0.000000082 -0.000002910 10 6 -0.000139878 0.000000064 0.000024130 11 1 -0.000014652 0.000000008 0.000004420 12 6 -0.000140999 0.000000271 0.000025079 13 6 -0.000098718 -0.000000008 -0.000009360 14 1 -0.000015015 0.000000027 0.000004726 15 1 -0.000008432 0.000000016 -0.000000709 16 1 -0.000005373 0.000000092 -0.000003178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229668 RMS 0.000060209 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 = 0.0004179331 Magnitude of analytic gradient = 0.0004171400 Magnitude of difference = 0.0000051516 Angle between gradients (degrees)= 0.6985 Pt 44 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 = 0.867820890 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49350 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 1.466112 -0.699874 -0.243151 2 6 0 1.467703 0.696493 -0.243407 3 1 0 2.019195 -1.246481 0.511069 4 1 0 1.328092 -1.242210 -1.171292 5 1 0 1.330784 1.238765 -1.171762 6 1 0 2.022402 1.242112 0.510364 7 6 0 -0.337622 -1.405108 0.509305 8 1 0 -0.237393 -2.477306 0.401403 9 1 0 -0.052023 -1.044314 1.493335 10 6 0 -1.236237 -0.698173 -0.283095 11 1 0 -1.826768 -1.223123 -1.033234 12 6 0 -1.234392 0.701247 -0.282990 13 6 0 -0.333887 1.405673 0.509548 14 1 0 -1.823497 1.227878 -1.033064 15 1 0 -0.230909 2.477647 0.401932 16 1 0 -0.049412 1.043955 1.493588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396368 0.000000 3 H 1.083295 2.156044 0.000000 4 H 1.083800 2.153841 1.818785 0.000000 5 H 2.153822 1.083812 3.079330 2.480976 0.000000 6 H 2.156051 1.083310 2.488596 3.079268 1.818762 7 C 2.077739 2.870976 2.362149 2.371823 3.549595 8 H 2.544925 3.660073 2.572770 2.539602 4.329343 9 H 2.332114 2.890718 2.301230 3.007344 3.771915 10 C 2.702644 3.042690 3.395464 2.767789 3.336323 11 H 3.426525 3.893879 4.144496 3.157937 4.006272 12 C 3.042605 2.702389 3.874274 3.336529 2.767484 13 C 2.870519 2.077403 3.545549 3.549462 2.371875 14 H 3.893805 3.426066 4.824218 4.006614 3.157348 15 H 3.659597 2.544456 4.352471 4.329302 2.539729 16 H 2.890331 2.332277 3.238915 3.771691 3.007820 6 7 8 9 10 6 H 0.000000 7 C 3.546476 0.000000 8 H 4.353461 1.082265 0.000000 9 H 3.239941 1.086303 1.811117 0.000000 10 C 3.874663 1.391102 2.152102 2.162841 0.000000 11 H 4.824541 2.151767 2.481385 3.092773 1.089499 12 C 3.395387 2.422531 3.400823 2.756865 1.399421 13 C 2.361960 2.810784 3.885684 2.655131 2.422537 14 H 4.144070 3.394016 4.278062 3.831928 2.148720 15 H 2.572103 3.885705 4.954958 3.691527 3.400850 16 H 2.301827 2.655144 3.691543 2.088270 2.756840 11 12 13 14 15 11 H 0.000000 12 C 2.148715 0.000000 13 C 3.394030 1.391129 0.000000 14 H 2.451003 1.089494 2.151790 0.000000 15 H 4.278103 2.152137 1.082272 2.481426 0.000000 16 H 3.831902 2.162835 1.086325 3.092763 1.811112 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): 4.4150148 3.9045551 2.4736160 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 144.1642468202 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.002127 0.000003 0.000319 Rot= 0.999953 0.000014 0.009671 0.000001 Ang= 1.11 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) = 0.111551703307 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 -0.014003827 -0.008128146 0.005646830 2 6 -0.013994102 0.008153723 0.005663971 3 1 0.000804860 0.000321266 -0.000486654 4 1 0.000860325 0.000318884 -0.000223099 5 1 0.000859466 -0.000321489 -0.000222621 6 1 0.000797368 -0.000326123 -0.000483977 7 6 0.015808206 0.003655485 -0.003214085 8 1 0.000259175 0.000204599 -0.000173888 9 1 -0.001158487 -0.000422944 0.000487018 10 6 -0.002118217 0.005692962 -0.002608280 11 1 -0.000441915 -0.000181105 0.000568497 12 6 -0.002132383 -0.005682049 -0.002602779 13 6 0.015800918 -0.003688844 -0.003223103 14 1 -0.000442681 0.000182472 0.000569768 15 1 0.000251410 -0.000204160 -0.000174031 16 1 -0.001150116 0.000425468 0.000476433 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808206 RMS 0.005065487 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 = 0.000019766 at pt 45 Maximum DWI gradient std dev = 0.027720515 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.450678 -0.708521 -0.236894 2 6 0 1.452280 0.705168 -0.237133 3 1 0 2.031124 -1.243177 0.505627 4 1 0 1.339520 -1.238913 -1.175754 5 1 0 1.342199 1.235437 -1.176206 6 1 0 2.034274 1.238754 0.504962 7 6 0 -0.320336 -1.401109 0.505516 8 1 0 -0.234464 -2.475053 0.399239 9 1 0 -0.066894 -1.049377 1.501979 10 6 0 -1.238500 -0.692001 -0.285897 11 1 0 -1.833153 -1.225901 -1.025895 12 6 0 -1.236674 0.695084 -0.285788 13 6 0 -0.316611 1.401640 0.505745 14 1 0 -1.829896 1.230675 -1.025706 15 1 0 -0.228061 2.475406 0.399773 16 1 0 -0.064184 1.049045 1.502172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413690 0.000000 3 H 1.083564 2.163978 0.000000 4 H 1.084034 2.161752 1.818069 0.000000 5 H 2.161724 1.084049 3.073550 2.474351 0.000000 6 H 2.163981 1.083575 2.481933 3.073487 1.818049 7 C 2.041406 2.851332 2.356757 2.368142 3.541692 8 H 2.522896 3.655664 2.581032 2.546777 4.328467 9 H 2.333000 2.900143 2.330656 3.030541 3.791912 10 C 2.689675 3.032286 3.408922 2.781573 3.341807 11 H 3.416687 3.891689 4.156741 3.176237 4.020403 12 C 3.032220 2.689413 3.880940 3.342029 2.781260 13 C 2.850895 2.041058 3.536512 3.541571 2.368170 14 H 3.891641 3.416238 4.834501 4.020768 3.175666 15 H 3.655257 2.522487 4.352354 4.328482 2.546949 16 H 2.899689 2.333044 3.261548 3.791625 3.030901 6 7 8 9 10 6 H 0.000000 7 C 3.537381 0.000000 8 H 4.353241 1.082601 0.000000 9 H 3.262590 1.086687 1.810157 0.000000 10 C 3.881279 1.404348 2.157956 2.167229 0.000000 11 H 4.834774 2.159753 2.479353 3.088848 1.089155 12 C 3.408806 2.420715 3.394622 2.758195 1.387087 13 C 2.356521 2.802751 3.879026 2.657504 2.420726 14 H 4.156298 3.398485 4.278819 3.833537 2.143304 15 H 2.580413 3.879054 4.950463 3.696611 3.394643 16 H 2.331082 2.657478 3.696582 2.098424 2.758161 11 12 13 14 15 11 H 0.000000 12 C 2.143299 0.000000 13 C 3.398499 1.404372 0.000000 14 H 2.456578 1.089151 2.159770 0.000000 15 H 4.278846 2.157971 1.082610 2.479359 0.000000 16 H 3.833504 2.167215 1.086696 3.088834 1.810151 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): 4.4260125 3.9382984 2.4886580 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 144.2404946176 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000203 -0.000001 0.000165 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) = 0.107296243270 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=3.65D-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 -0.029500374 -0.016229818 0.012070455 2 6 -0.029472223 0.016290109 0.012088913 3 1 0.001761468 0.000642651 -0.000961879 4 1 0.001762682 0.000635100 -0.000543129 5 1 0.001758759 -0.000638866 -0.000540667 6 1 0.001759175 -0.000649424 -0.000960117 7 6 0.032910479 0.007820080 -0.007414061 8 1 0.000493968 0.000407052 -0.000360804 9 1 -0.002358810 -0.000868584 0.001120077 10 6 -0.004014799 0.010455981 -0.005166851 11 1 -0.001042061 -0.000451396 0.001253486 12 6 -0.004046152 -0.010442700 -0.005165605 13 6 0.032893765 -0.007891107 -0.007432658 14 1 -0.001042567 0.000454026 0.001254895 15 1 0.000487534 -0.000406854 -0.000359813 16 1 -0.002350843 0.000873750 0.001117755 ------------------------------------------------------------------- Cartesian Forces: Max 0.032910479 RMS 0.010508797 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 = 0.000013469 at pt 17 Maximum DWI gradient std dev = 0.010495925 at pt 26 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.435069 -0.717026 -0.230468 2 6 0 1.436687 0.713704 -0.230698 3 1 0 2.042530 -1.239321 0.499966 4 1 0 1.350409 -1.235074 -1.179567 5 1 0 1.353062 1.231576 -1.180004 6 1 0 2.045669 1.234855 0.499307 7 6 0 -0.302955 -1.397033 0.501492 8 1 0 -0.231414 -2.472709 0.397002 9 1 0 -0.081422 -1.054682 1.509524 10 6 0 -1.240592 -0.686641 -0.288624 11 1 0 -1.840089 -1.228957 -1.017870 12 6 0 -1.238781 0.689731 -0.288514 13 6 0 -0.299239 1.397526 0.501713 14 1 0 -1.836832 1.233748 -1.017675 15 1 0 -0.225046 2.473063 0.397542 16 1 0 -0.078670 1.054383 1.509700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430731 0.000000 3 H 1.084129 2.171457 0.000000 4 H 1.084587 2.169224 1.816557 0.000000 5 H 2.169192 1.084604 3.066431 2.466651 0.000000 6 H 2.171461 1.084143 2.474178 3.066358 1.816535 7 C 2.004720 2.831549 2.350782 2.363431 3.532620 8 H 2.500662 3.651000 2.588951 2.553327 4.326574 9 H 2.332665 2.908646 2.358913 3.051867 3.810286 10 C 2.676465 3.021944 3.421435 2.794252 3.346813 11 H 3.407159 3.889837 4.168772 3.194599 4.034442 12 C 3.021888 2.676200 3.887151 3.347052 2.793923 13 C 2.831120 2.004365 3.526591 3.532510 2.363432 14 H 3.889801 3.406715 4.844456 4.034823 3.194023 15 H 3.650623 2.500277 4.351343 4.326617 2.553501 16 H 2.908175 2.332672 3.283311 3.809992 3.052174 6 7 8 9 10 6 H 0.000000 7 C 3.527446 0.000000 8 H 4.352195 1.083105 0.000000 9 H 3.284362 1.087386 1.808591 0.000000 10 C 3.887479 1.417075 2.162998 2.170821 0.000000 11 H 4.844720 2.167831 2.477219 3.083990 1.088716 12 C 3.421321 2.419600 3.389063 2.759601 1.376374 13 C 2.350545 2.794561 3.872245 2.660160 2.419614 14 H 4.168340 3.403183 4.279778 3.834724 2.138904 15 H 2.588371 3.872276 4.945776 3.701637 3.389084 16 H 2.359297 2.660118 3.701595 2.109067 2.759565 11 12 13 14 15 11 H 0.000000 12 C 2.138900 0.000000 13 C 3.403199 1.417100 0.000000 14 H 2.462707 1.088712 2.167846 0.000000 15 H 4.279802 2.163009 1.083114 2.477215 0.000000 16 H 3.834690 2.170808 1.087399 3.083980 1.808584 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): 4.4372563 3.9731429 2.5035517 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 144.3268948859 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000156 0.000000 0.000165 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) = 0.100376089254 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-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=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.65D-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=1.83D-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 -0.041978041 -0.021896648 0.017435838 2 6 -0.041934569 0.021985100 0.017458214 3 1 0.002372206 0.000973196 -0.001338361 4 1 0.002319852 0.000962151 -0.000667129 5 1 0.002313541 -0.000966672 -0.000664062 6 1 0.002370219 -0.000982428 -0.001337846 7 6 0.046282490 0.011371067 -0.011335258 8 1 0.000735982 0.000572440 -0.000533201 9 1 -0.003177578 -0.001231686 0.001422007 10 6 -0.004955516 0.012417794 -0.006882885 11 1 -0.001586267 -0.000712910 0.001896902 12 6 -0.004992323 -0.012401863 -0.006882867 13 6 0.046256074 -0.011473012 -0.011356592 14 1 -0.001586091 0.000716768 0.001898129 15 1 0.000728987 -0.000572503 -0.000531901 16 1 -0.003168967 0.001239206 0.001419011 ------------------------------------------------------------------- Cartesian Forces: Max 0.046282490 RMS 0.014732043 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006502850 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 1.419106 -0.725079 -0.223792 2 6 0 1.420741 0.721791 -0.224014 3 1 0 2.052975 -1.234927 0.494235 4 1 0 1.360344 -1.230709 -1.182524 5 1 0 1.362968 1.227192 -1.182947 6 1 0 2.056107 1.230420 0.493577 7 6 0 -0.285480 -1.392680 0.497016 8 1 0 -0.227880 -2.470146 0.394495 9 1 0 -0.095205 -1.060090 1.515802 10 6 0 -1.242330 -0.682290 -0.291150 11 1 0 -1.847477 -1.232345 -1.009089 12 6 0 -1.240532 0.685386 -0.291040 13 6 0 -0.281775 1.393134 0.497229 14 1 0 -1.844218 1.237154 -1.008889 15 1 0 -0.221541 2.470500 0.395040 16 1 0 -0.092416 1.059823 1.515966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446871 0.000000 3 H 1.085033 2.178152 0.000000 4 H 1.085487 2.175924 1.814187 0.000000 5 H 2.175889 1.085504 3.057953 2.457902 0.000000 6 H 2.178156 1.085048 2.465349 3.057868 1.814162 7 C 1.967452 2.811061 2.343771 2.357080 3.521844 8 H 2.477923 3.645404 2.595768 2.558447 4.323127 9 H 2.330570 2.915502 2.385129 3.070618 3.826378 10 C 2.662632 3.011295 3.432385 2.805214 3.350970 11 H 3.397730 3.887960 4.180133 3.212506 4.048025 12 C 3.011247 2.662366 3.892485 3.351226 2.804865 13 C 2.810639 1.967092 3.515362 3.521744 2.357055 14 H 3.887932 3.397290 4.853728 4.048421 3.211921 15 H 3.645051 2.477559 4.348959 4.323195 2.558619 16 H 2.915018 2.330545 3.303410 3.826081 3.070877 6 7 8 9 10 6 H 0.000000 7 C 3.516205 0.000000 8 H 4.349782 1.083864 0.000000 9 H 3.304470 1.088460 1.806431 0.000000 10 C 3.892806 1.428783 2.166944 2.173408 0.000000 11 H 4.853986 2.175751 2.474933 3.078182 1.088209 12 C 3.432275 2.418990 3.384199 2.761003 1.367677 13 C 2.343540 2.785817 3.865022 2.662819 2.419007 14 H 4.179711 3.407850 4.280900 3.835419 2.135810 15 H 2.595224 3.865054 4.940650 3.706363 3.384221 16 H 2.385484 2.662763 3.706310 2.119915 2.760965 11 12 13 14 15 11 H 0.000000 12 C 2.135806 0.000000 13 C 3.407867 1.428808 0.000000 14 H 2.469501 1.088206 2.175765 0.000000 15 H 4.280923 2.166952 1.083876 2.474922 0.000000 16 H 3.835385 2.173395 1.088475 3.078173 1.806420 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): 4.4499241 4.0104101 2.5189101 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 144.4345244525 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 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) = 0.916017409387E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 -0.050536219 -0.024418141 0.021322237 2 6 -0.050483027 0.024524762 0.021346512 3 1 0.002529724 0.001265481 -0.001560884 4 1 0.002454861 0.001250560 -0.000579190 5 1 0.002446927 -0.001254964 -0.000575752 6 1 0.002527591 -0.001275681 -0.001560870 7 6 0.054825790 0.014181509 -0.014752706 8 1 0.001007445 0.000720433 -0.000702198 9 1 -0.003509301 -0.001453830 0.001370915 10 6 -0.004782364 0.011852798 -0.007527664 11 1 -0.001976678 -0.000924738 0.002427587 12 6 -0.004817645 -0.011836941 -0.007528205 13 6 0.054788806 -0.014301774 -0.014775502 14 1 -0.001975815 0.000929430 0.002428614 15 1 0.000999984 -0.000721051 -0.000700834 16 1 -0.003500076 0.001462147 0.001367942 ------------------------------------------------------------------- Cartesian Forces: Max 0.054825790 RMS 0.017437041 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 = 0.000018826 at pt 45 Maximum DWI gradient std dev = 0.004530731 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 1.402810 -0.732605 -0.216867 2 6 0 1.404462 0.729352 -0.217082 3 1 0 2.062147 -1.230047 0.488577 4 1 0 1.369047 -1.225865 -1.184530 5 1 0 1.371641 1.222334 -1.184940 6 1 0 2.065271 1.225502 0.487919 7 6 0 -0.267963 -1.388042 0.492065 8 1 0 -0.223714 -2.467345 0.391651 9 1 0 -0.107941 -1.065485 1.520697 10 6 0 -1.243682 -0.678867 -0.293453 11 1 0 -1.855184 -1.236033 -0.999563 12 6 0 -1.241894 0.681968 -0.293343 13 6 0 -0.264270 1.388459 0.492272 14 1 0 -1.851921 1.240860 -0.999360 15 1 0 -0.217403 2.467695 0.392201 16 1 0 -0.105119 1.065249 1.520850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461958 0.000000 3 H 1.086198 2.183975 0.000000 4 H 1.086654 2.181762 1.810992 0.000000 5 H 2.181725 1.086673 3.048217 2.448200 0.000000 6 H 2.183979 1.086214 2.455551 3.048117 1.810964 7 C 1.929679 2.789848 2.335463 2.348845 3.509232 8 H 2.454627 3.638734 2.601050 2.561739 4.317931 9 H 2.326437 2.920390 2.408658 3.086336 3.839759 10 C 2.648145 3.000263 3.441493 2.814175 3.353987 11 H 3.388300 3.885911 4.190475 3.229549 4.060829 12 C 3.000221 2.647879 3.896651 3.354259 2.813807 13 C 2.789434 1.929318 3.502684 3.509142 2.348796 14 H 3.885889 3.387865 4.862023 4.061239 3.228953 15 H 3.638403 2.454284 4.344989 4.318020 2.561906 16 H 2.919896 2.326385 3.321297 3.839460 3.086551 6 7 8 9 10 6 H 0.000000 7 C 3.503514 0.000000 8 H 4.345785 1.084867 0.000000 9 H 3.322365 1.089832 1.803707 0.000000 10 C 3.896965 1.439443 2.169874 2.174976 0.000000 11 H 4.862276 2.183422 2.472509 3.071425 1.087640 12 C 3.441387 2.418749 3.379952 2.762279 1.360836 13 C 2.335238 2.776503 3.857330 2.665321 2.418770 14 H 4.190064 3.412389 4.282144 3.835542 2.133920 15 H 2.600540 3.857362 4.935044 3.710640 3.379974 16 H 2.408988 2.665250 3.710577 2.130736 2.762239 11 12 13 14 15 11 H 0.000000 12 C 2.133916 0.000000 13 C 3.412409 1.439469 0.000000 14 H 2.476895 1.087636 2.183435 0.000000 15 H 4.282165 2.169880 1.084879 2.472492 0.000000 16 H 3.835506 2.174962 1.089847 3.071419 1.803694 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): 4.4643809 4.0504098 2.5348911 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 144.5671157218 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 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) = 0.817243384712E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=3.25D-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=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 -0.055868531 -0.024662970 0.023945077 2 6 -0.055809596 0.024779661 0.023969689 3 1 0.002359303 0.001493213 -0.001639813 4 1 0.002281412 0.001476108 -0.000367641 5 1 0.002272563 -0.001479753 -0.000364103 6 1 0.002356818 -0.001503383 -0.001639959 7 6 0.059542854 0.016270680 -0.017595058 8 1 0.001287931 0.000844453 -0.000864310 9 1 -0.003470141 -0.001552881 0.001106980 10 6 -0.003898247 0.010035566 -0.007431885 11 1 -0.002220945 -0.001082449 0.002844658 12 6 -0.003928777 -0.010021719 -0.007432703 13 6 0.059495426 -0.016399520 -0.017617615 14 1 -0.002219539 0.001087624 0.002845461 15 1 0.001280196 -0.000845707 -0.000862997 16 1 -0.003460726 0.001561076 0.001104218 ------------------------------------------------------------------- Cartesian Forces: Max 0.059542854 RMS 0.018978659 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 = 0.000014004 at pt 45 Maximum DWI gradient std dev = 0.003304362 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # 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 1.386230 -0.739573 -0.209711 2 6 0 1.387900 0.736354 -0.209919 3 1 0 2.069851 -1.224752 0.483139 4 1 0 1.376331 -1.220608 -1.185571 5 1 0 1.378894 1.217065 -1.185969 6 1 0 2.072967 1.220174 0.482480 7 6 0 -0.250456 -1.383147 0.486648 8 1 0 -0.218832 -2.464313 0.388422 9 1 0 -0.119417 -1.070780 1.524186 10 6 0 -1.244644 -0.676236 -0.295533 11 1 0 -1.863106 -1.239978 -0.989293 12 6 0 -1.242865 0.679340 -0.295424 13 6 0 -0.246778 1.383526 0.486849 14 1 0 -1.859837 1.244824 -0.989088 15 1 0 -0.212548 2.464657 0.388977 16 1 0 -0.116563 1.070571 1.524330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475929 0.000000 3 H 1.087555 2.188910 0.000000 4 H 1.088024 2.186718 1.807091 0.000000 5 H 2.186680 1.088043 3.037403 2.437675 0.000000 6 H 2.188914 1.087573 2.444928 3.037287 1.807061 7 C 1.891519 2.767978 2.325710 2.338626 3.494787 8 H 2.430785 3.630960 2.604525 2.562968 4.310914 9 H 2.320145 2.923159 2.429070 3.098790 3.850210 10 C 2.633036 2.988817 3.448634 2.820997 3.355655 11 H 3.378807 3.883601 4.199576 3.245436 4.072629 12 C 2.988779 2.632771 3.899463 3.355943 2.820610 13 C 2.767573 1.891160 3.488539 3.494709 2.338555 14 H 3.883583 3.378378 4.869159 4.073052 3.244829 15 H 3.630649 2.430461 4.339349 4.311024 2.563129 16 H 2.922654 2.320070 3.336614 3.849909 3.098963 6 7 8 9 10 6 H 0.000000 7 C 3.489354 0.000000 8 H 4.340118 1.086078 0.000000 9 H 3.337689 1.091435 1.800493 0.000000 10 C 3.899771 1.449118 2.171935 2.175587 0.000000 11 H 4.869408 2.190785 2.469966 3.063765 1.087016 12 C 3.448532 2.418753 3.376216 2.763337 1.355577 13 C 2.325493 2.766676 3.849199 2.667566 2.418776 14 H 4.199174 3.416744 4.283471 3.835053 2.133062 15 H 2.604047 3.849231 4.928974 3.714390 3.376239 16 H 2.429377 2.667479 3.714316 2.141353 2.763295 11 12 13 14 15 11 H 0.000000 12 C 2.133058 0.000000 13 C 3.416766 1.449144 0.000000 14 H 2.484805 1.087013 2.190796 0.000000 15 H 4.283492 2.171939 1.086092 2.469943 0.000000 16 H 3.835016 2.175574 1.091451 3.063762 1.800476 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): 4.4808073 4.0932395 2.5515609 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 144.7263949987 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.712800710910E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.058720544 -0.023554150 0.025558159 2 6 -0.058658107 0.023674745 0.025581742 3 1 0.001997393 0.001650687 -0.001605448 4 1 0.001924794 0.001635317 -0.000110315 5 1 0.001915643 -0.001637903 -0.000106881 6 1 0.001994549 -0.001660227 -0.001605566 7 6 0.061501368 0.017651047 -0.019809085 8 1 0.001551762 0.000936013 -0.001013198 9 1 -0.003194581 -0.001563458 0.000749042 10 6 -0.002696506 0.007933317 -0.006936546 11 1 -0.002349222 -0.001189658 0.003165188 12 6 -0.002721774 -0.007922374 -0.006937575 13 6 0.061444099 -0.017781503 -0.019829920 14 1 -0.002347425 0.001195028 0.003165767 15 1 0.001543943 -0.000937861 -0.001012005 16 1 -0.003185390 0.001570982 0.000746643 ------------------------------------------------------------------- Cartesian Forces: Max 0.061501368 RMS 0.019695523 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 = 0.000010189 at pt 45 Maximum DWI gradient std dev = 0.002476095 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 = 1.56759 # 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 1.369424 -0.745985 -0.202346 2 6 0 1.371112 0.742800 -0.202547 3 1 0 2.076004 -1.219121 0.478043 4 1 0 1.382110 -1.215000 -1.185697 5 1 0 1.384642 1.211450 -1.186083 6 1 0 2.079110 1.214512 0.477383 7 6 0 -0.233008 -1.378042 0.480792 8 1 0 -0.213207 -2.461079 0.384778 9 1 0 -0.129516 -1.075922 1.526324 10 6 0 -1.245231 -0.674240 -0.297403 11 1 0 -1.871166 -1.244142 -0.978268 12 6 0 -1.243458 0.677346 -0.297294 13 6 0 -0.229348 1.378385 0.480986 14 1 0 -1.867891 1.249005 -0.978061 15 1 0 -0.206948 2.461417 0.385337 16 1 0 -0.126632 1.075737 1.526460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488786 0.000000 3 H 1.089055 2.192992 0.000000 4 H 1.089548 2.190818 1.802646 0.000000 5 H 2.190781 1.089568 3.025718 2.426451 0.000000 6 H 2.192997 1.089073 2.433636 3.025586 1.802614 7 C 1.853096 2.745565 2.314477 2.326451 3.478611 8 H 2.406446 3.622135 2.606078 2.562058 4.302115 9 H 2.311705 2.923804 2.446164 3.107959 3.857706 10 C 2.617367 2.976953 3.453812 2.825670 3.355862 11 H 3.369220 3.880986 4.207330 3.260013 4.083308 12 C 2.976918 2.617105 3.900842 3.356165 2.825266 13 C 2.745171 1.852743 3.472995 3.478545 2.326360 14 H 3.880971 3.368799 4.875059 4.083741 3.259395 15 H 3.621843 2.406143 4.332070 4.302243 2.562214 16 H 2.923290 2.311612 3.349203 3.857405 3.108095 6 7 8 9 10 6 H 0.000000 7 C 3.473794 0.000000 8 H 4.332813 1.087465 0.000000 9 H 3.350283 1.093218 1.796884 0.000000 10 C 3.901144 1.457916 2.173302 2.175351 0.000000 11 H 4.875304 2.197805 2.467319 3.055262 1.086352 12 C 3.453713 2.418894 3.372885 2.764128 1.351587 13 C 2.314271 2.756429 3.840703 2.669517 2.418920 14 H 4.206938 3.420888 4.284862 3.833952 2.133043 15 H 2.605630 3.840734 4.922500 3.717609 3.372908 16 H 2.446450 2.669414 3.717527 2.151661 2.764084 11 12 13 14 15 11 H 0.000000 12 C 2.133040 0.000000 13 C 3.420911 1.457942 0.000000 14 H 2.493149 1.086349 2.197813 0.000000 15 H 4.284881 2.173303 1.087479 2.467291 0.000000 16 H 3.833915 2.175338 1.093234 3.055263 1.796865 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): 4.4992406 4.1388557 2.5689195 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 144.9125329552 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.606485820157E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-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=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-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 -0.059584158 -0.021684912 0.026326741 2 6 -0.059519361 0.021804474 0.026348079 3 1 0.001545321 0.001741098 -0.001487900 4 1 0.001480806 0.001733227 0.000142103 5 1 0.001471845 -0.001734697 0.000145274 6 1 0.001542221 -0.001749681 -0.001487875 7 6 0.061392558 0.018338482 -0.021362331 8 1 0.001777959 0.000989988 -0.001144315 9 1 -0.002785655 -0.001516466 0.000373684 10 6 -0.001422387 0.006017483 -0.006254591 11 1 -0.002388778 -0.001251622 0.003404141 12 6 -0.001443131 -0.006009681 -0.006255818 13 6 0.061326329 -0.018465377 -0.021380165 14 1 -0.002386752 0.001256971 0.003404489 15 1 0.001770219 -0.000992334 -0.001143265 16 1 -0.002777037 0.001523046 0.000371749 ------------------------------------------------------------------- Cartesian Forces: Max 0.061392558 RMS 0.019788397 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= -0.0038893395 Current lowest Hessian eigenvalue = 0.0003108046 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967438 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # 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 1.352450 -0.751860 -0.194795 2 6 0 1.354156 0.748709 -0.194991 3 1 0 2.080612 -1.213220 0.473385 4 1 0 1.386382 -1.209085 -1.184993 5 1 0 1.388885 1.205532 -1.185369 6 1 0 2.083707 1.208583 0.472726 7 6 0 -0.215662 -1.372783 0.474528 8 1 0 -0.206841 -2.457691 0.380684 9 1 0 -0.138205 -1.080902 1.527213 10 6 0 -1.245464 -0.672731 -0.299082 11 1 0 -1.879327 -1.248492 -0.966447 12 6 0 -1.243696 0.675839 -0.298974 13 6 0 -0.212021 1.373090 0.474718 14 1 0 -1.876044 1.253374 -0.966239 15 1 0 -0.200609 2.458021 0.381246 16 1 0 -0.135293 1.080738 1.527343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500570 0.000000 3 H 1.090659 2.196276 0.000000 4 H 1.091192 2.194106 1.797830 0.000000 5 H 2.194071 1.091212 3.013356 2.414618 0.000000 6 H 2.196283 1.090677 2.421805 3.013207 1.797796 7 C 1.814528 2.722739 2.301811 2.312434 3.460858 8 H 2.381685 3.612356 2.605713 2.559048 4.291628 9 H 2.301224 2.922431 2.459921 3.113979 3.862368 10 C 2.601210 2.964684 3.457110 2.828273 3.354574 11 H 3.359534 3.878062 4.213724 3.273250 4.092843 12 C 2.964651 2.600953 3.900783 3.354890 2.827853 13 C 2.722357 1.814187 3.456178 3.460804 2.312329 14 H 3.878049 3.359122 4.879726 4.093285 3.272624 15 H 3.612083 2.381405 4.323247 4.291773 2.559200 16 H 2.921909 2.301116 3.359063 3.862066 3.114081 6 7 8 9 10 6 H 0.000000 7 C 3.456957 0.000000 8 H 4.323962 1.088995 0.000000 9 H 3.360146 1.095144 1.792983 0.000000 10 C 3.901078 1.465960 2.174144 2.174392 0.000000 11 H 4.879967 2.204458 2.464575 3.045970 1.085660 12 C 3.457015 2.419094 3.369869 2.764636 1.348572 13 C 2.301616 2.745876 3.831939 2.671193 2.419123 14 H 4.213343 3.424819 4.286309 3.832262 2.133685 15 H 2.605295 3.831969 4.915716 3.720364 3.369893 16 H 2.460188 2.671075 3.720272 2.161642 2.764591 11 12 13 14 15 11 H 0.000000 12 C 2.133682 0.000000 13 C 3.424844 1.465985 0.000000 14 H 2.501869 1.085658 2.204464 0.000000 15 H 4.286328 2.174144 1.089009 2.464543 0.000000 16 H 3.832226 2.174381 1.095161 3.045976 1.792962 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): 4.5196179 4.1871360 2.5869211 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 145.1247101913 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.501249733055E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-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=1.55D-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 -0.058726771 -0.019377918 0.026334737 2 6 -0.058660303 0.019492264 0.026352797 3 1 0.001072338 0.001770587 -0.001312624 4 1 0.001017263 0.001777234 0.000359579 5 1 0.001008881 -0.001777698 0.000362380 6 1 0.001069143 -0.001778094 -0.001312404 7 6 0.059589914 0.018344622 -0.022228217 8 1 0.001951000 0.001003273 -0.001254677 9 1 -0.002315838 -0.001436058 0.000026632 10 6 -0.000210646 0.004444449 -0.005498446 11 1 -0.002360171 -0.001273316 0.003570249 12 6 -0.000228047 -0.004439636 -0.005499867 13 6 0.059515876 -0.018463812 -0.022241968 14 1 -0.002358064 0.001278472 0.003570374 15 1 0.001943488 -0.001005969 -0.001253780 16 1 -0.002308063 0.001441601 0.000025235 ------------------------------------------------------------------- Cartesian Forces: Max 0.059589914 RMS 0.019354591 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660773 at pt 47 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09013 # 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 1.335357 -0.757220 -0.187078 2 6 0 1.337083 0.754101 -0.187269 3 1 0 2.083734 -1.207092 0.469237 4 1 0 1.389205 -1.202880 -1.183566 5 1 0 1.391680 1.199326 -1.183933 6 1 0 2.086819 1.202430 0.468580 7 6 0 -0.198452 -1.367431 0.467887 8 1 0 -0.199749 -2.454203 0.376094 9 1 0 -0.145519 -1.085752 1.526975 10 6 0 -1.245363 -0.671587 -0.300593 11 1 0 -1.887587 -1.253016 -0.953744 12 6 0 -1.243600 0.674697 -0.300485 13 6 0 -0.194834 1.367705 0.468074 14 1 0 -1.884297 1.257915 -0.953536 15 1 0 -0.193542 2.454523 0.376659 16 1 0 -0.142582 1.085605 1.527101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511322 0.000000 3 H 1.092339 2.198811 0.000000 4 H 1.092933 2.196612 1.792804 0.000000 5 H 2.196580 1.092952 3.000460 2.402208 0.000000 6 H 2.198820 1.092356 2.409524 3.000295 1.792770 7 C 1.775924 2.699629 2.287812 2.296743 3.441696 8 H 2.356579 3.601728 2.603508 2.554040 4.279557 9 H 2.288865 2.919212 2.470446 3.117071 3.864400 10 C 2.584633 2.952025 3.458654 2.828933 3.351806 11 H 3.349770 3.874854 4.218812 3.285224 4.101287 12 C 2.951993 2.584385 3.899328 3.352132 2.828501 13 C 2.699261 1.775599 3.438234 3.441657 2.296629 14 H 3.874842 3.349370 4.883218 4.101737 3.284591 15 H 3.601475 2.356323 4.313001 4.279718 2.554191 16 H 2.918684 2.288747 3.366307 3.864098 3.117145 6 7 8 9 10 6 H 0.000000 7 C 3.438990 0.000000 8 H 4.313689 1.090642 0.000000 9 H 3.367390 1.097183 1.788889 0.000000 10 C 3.899616 1.473358 2.174611 2.172830 0.000000 11 H 4.883454 2.210725 2.461731 3.035909 1.084950 12 C 3.458563 2.419301 3.367105 2.764882 1.346285 13 C 2.287632 2.735139 3.823017 2.672668 2.419333 14 H 4.218443 3.428552 4.287825 3.830021 2.134842 15 H 2.603120 3.823046 4.908730 3.722778 3.367129 16 H 2.470697 2.672535 3.722677 2.171360 2.764835 11 12 13 14 15 11 H 0.000000 12 C 2.134840 0.000000 13 C 3.428579 1.473382 0.000000 14 H 2.510933 1.084948 2.210727 0.000000 15 H 4.287843 2.174610 1.090656 2.461695 0.000000 16 H 3.829984 2.172822 1.097199 3.035922 1.788867 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): 4.5418216 4.2379333 2.6054940 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 145.3616301688 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000107 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) = 0.399679540628E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=9.26D-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 -0.056253898 -0.016788276 0.025606993 2 6 -0.056186488 0.016893617 0.025620970 3 1 0.000624996 0.001745356 -0.001100023 4 1 0.000581426 0.001773975 0.000525245 5 1 0.000573911 -0.001773652 0.000527606 6 1 0.000621879 -0.001751805 -0.001099593 7 6 0.056255642 0.017666239 -0.022372517 8 1 0.002059310 0.000973616 -0.001342193 9 1 -0.001835370 -0.001340464 -0.000265527 10 6 0.000864304 0.003219469 -0.004721346 11 1 -0.002277857 -0.001258103 0.003666270 12 6 0.000849057 -0.003217281 -0.004722930 13 6 0.056175368 -0.017774128 -0.022381333 14 1 -0.002275817 0.001262928 0.003666178 15 1 0.002052168 -0.000976489 -0.001341447 16 1 -0.001828630 0.001344998 -0.000266351 ------------------------------------------------------------------- Cartesian Forces: Max 0.056255642 RMS 0.018427280 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489035 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35142 # 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 1.318191 -0.762076 -0.179207 2 6 0 1.319938 0.758989 -0.179395 3 1 0 2.085465 -1.200752 0.465655 4 1 0 1.390675 -1.196364 -1.181520 5 1 0 1.393124 1.192812 -1.181878 6 1 0 2.088539 1.196067 0.464999 7 6 0 -0.181414 -1.362056 0.460891 8 1 0 -0.191928 -2.450679 0.370925 9 1 0 -0.151537 -1.090555 1.525730 10 6 0 -1.244942 -0.670711 -0.301954 11 1 0 -1.895996 -1.257714 -0.940005 12 6 0 -1.243184 0.673820 -0.301846 13 6 0 -0.177823 1.362297 0.461076 14 1 0 -1.892699 1.262631 -0.939798 15 1 0 -0.185748 2.450987 0.371493 16 1 0 -0.148577 1.090424 1.525853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521066 0.000000 3 H 1.094072 2.200615 0.000000 4 H 1.094756 2.198332 1.787718 0.000000 5 H 2.198306 1.094775 2.987114 2.389177 0.000000 6 H 2.200628 1.094088 2.396822 2.986933 1.787685 7 C 1.737388 2.676351 2.272616 2.279569 3.421288 8 H 2.331198 3.590342 2.599578 2.547160 4.265983 9 H 2.274821 2.914362 2.477919 3.117502 3.864051 10 C 2.567696 2.938991 3.458580 2.827795 3.347592 11 H 3.339980 3.871415 4.222695 3.296104 4.108758 12 C 2.938959 2.567458 3.896534 3.347929 2.827353 13 C 2.676001 1.737087 3.419315 3.421265 2.279451 14 H 3.871401 3.339596 4.885626 4.109213 3.295468 15 H 3.590108 2.330971 4.301450 4.266161 2.547313 16 H 2.913828 2.274699 3.371120 3.863750 3.117553 6 7 8 9 10 6 H 0.000000 7 C 3.420044 0.000000 8 H 4.302108 1.092384 0.000000 9 H 3.372200 1.099313 1.784697 0.000000 10 C 3.896815 1.480196 2.174831 2.170768 0.000000 11 H 4.885857 2.216571 2.458770 3.025050 1.084230 12 C 3.458492 2.419487 3.364558 2.764914 1.344532 13 C 2.272453 2.724356 3.814068 2.674073 2.419520 14 H 4.222338 3.432114 4.289439 3.827265 2.136410 15 H 2.599220 3.814094 4.901670 3.725045 3.364584 16 H 2.478156 2.673926 3.724936 2.180981 2.764867 11 12 13 14 15 11 H 0.000000 12 C 2.136407 0.000000 13 C 3.432143 1.480218 0.000000 14 H 2.520348 1.084228 2.216569 0.000000 15 H 4.289457 2.174829 1.092398 2.458730 0.000000 16 H 3.827229 2.170762 1.099328 3.025071 1.784675 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): 4.5657090 4.2911076 2.6245501 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 145.6218416400 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000143 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) = 0.304294068184E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-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=7.84D-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 -0.052155956 -0.013975872 0.024126410 2 6 -0.052088842 0.014068645 0.024135827 3 1 0.000235122 0.001669803 -0.000865874 4 1 0.000206485 0.001727547 0.000629935 5 1 0.000200032 -0.001726721 0.000631818 6 1 0.000232251 -0.001675301 -0.000865240 7 6 0.051416429 0.016280210 -0.021747065 8 1 0.002093359 0.000898802 -0.001405103 9 1 -0.001379448 -0.001243409 -0.000487552 10 6 0.001755347 0.002289972 -0.003943422 11 1 -0.002151454 -0.001206980 0.003689194 12 6 0.001741229 -0.002289907 -0.003945098 13 6 0.051332210 -0.016373524 -0.021750427 14 1 -0.002149632 0.001211363 0.003688897 15 1 0.002086733 -0.000901673 -0.001404500 16 1 -0.001373863 0.001247044 -0.000487802 ------------------------------------------------------------------- Cartesian Forces: Max 0.052155956 RMS 0.016999993 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431221 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61270 # 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 1.300997 -0.766414 -0.171188 2 6 0 1.302767 0.763357 -0.171373 3 1 0 2.085905 -1.194179 0.462693 4 1 0 1.390909 -1.189464 -1.178955 5 1 0 1.393333 1.185916 -1.179306 6 1 0 2.088968 1.189473 0.462040 7 6 0 -0.164593 -1.356743 0.453543 8 1 0 -0.183345 -2.447197 0.365025 9 1 0 -0.156374 -1.095464 1.523586 10 6 0 -1.244205 -0.670028 -0.303181 11 1 0 -1.904671 -1.262613 -0.924958 12 6 0 -1.242452 0.673138 -0.303074 13 6 0 -0.161032 1.356955 0.453728 14 1 0 -1.901367 1.267547 -0.924752 15 1 0 -0.177190 2.447495 0.365595 16 1 0 -0.153393 1.095346 1.523708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529773 0.000000 3 H 1.095841 2.201656 0.000000 4 H 1.096653 2.199204 1.782709 0.000000 5 H 2.199186 1.096671 2.973326 2.375381 0.000000 6 H 2.201675 1.095855 2.383654 2.973128 1.782677 7 C 1.699038 2.653015 2.256381 2.261110 3.399771 8 H 2.305607 3.578255 2.594049 2.538512 4.250927 9 H 2.259306 2.908126 2.482550 3.115549 3.861594 10 C 2.550444 2.925582 3.457011 2.824998 3.341965 11 H 3.330269 3.867830 4.225513 3.306163 4.115437 12 C 2.925549 2.550220 3.892458 3.342310 2.824550 13 C 2.652686 1.698769 3.399571 3.399767 2.260996 14 H 3.867815 3.329905 4.887068 4.115896 3.305527 15 H 3.578042 2.305413 4.288684 4.251122 2.538670 16 H 2.907590 2.259186 3.373742 3.861297 3.115582 6 7 8 9 10 6 H 0.000000 7 C 3.400268 0.000000 8 H 4.289311 1.094202 0.000000 9 H 3.374815 1.101511 1.780498 0.000000 10 C 3.892730 1.486529 2.174915 2.168282 0.000000 11 H 4.887294 2.221935 2.455659 3.013278 1.083503 12 C 3.456929 2.419641 3.362225 2.764815 1.343167 13 C 2.256240 2.713700 3.805252 2.675626 2.419676 14 H 4.225170 3.435546 4.291207 3.824027 2.138320 15 H 2.593722 3.805275 4.894696 3.727457 3.362251 16 H 2.482777 2.675466 3.727339 2.190812 2.764768 11 12 13 14 15 11 H 0.000000 12 C 2.138318 0.000000 13 C 3.435577 1.486547 0.000000 14 H 2.530163 1.083502 2.221929 0.000000 15 H 4.291226 2.174912 1.094215 2.455618 0.000000 16 H 3.823991 2.168281 1.101524 3.013308 1.780477 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): 4.5911255 4.3465458 2.6439830 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 145.9038969961 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.217722006924E-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=9.47D-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=2.30D-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 -0.046341027 -0.010953099 0.021846184 2 6 -0.046276466 0.011029949 0.021851059 3 1 -0.000074496 0.001545141 -0.000622228 4 1 -0.000083213 0.001637965 0.000668871 5 1 -0.000088486 -0.001636958 0.000670276 6 1 -0.000076981 -0.001549851 -0.000621419 7 6 0.045014481 0.014143732 -0.020289284 8 1 0.002043485 0.000776288 -0.001441409 9 1 -0.000973397 -0.001155483 -0.000630263 10 6 0.002421376 0.001589547 -0.003165125 11 1 -0.001986310 -0.001117512 0.003629348 12 6 0.002407573 -0.001590986 -0.003166771 13 6 0.044929791 -0.014219498 -0.020287180 14 1 -0.001984862 0.001121358 0.003628867 15 1 0.002037541 -0.000778975 -0.001440951 16 1 -0.000969011 0.001158381 -0.000629974 ------------------------------------------------------------------- Cartesian Forces: Max 0.046341027 RMS 0.015041750 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509118 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87398 # 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 1.283834 -0.770176 -0.163009 2 6 0 1.285629 0.767146 -0.163193 3 1 0 2.085153 -1.187305 0.460435 4 1 0 1.390036 -1.182037 -1.175958 5 1 0 1.392438 1.178493 -1.176303 6 1 0 2.088205 1.182578 0.459786 7 6 0 -0.148057 -1.351621 0.445816 8 1 0 -0.173895 -2.443875 0.358105 9 1 0 -0.160178 -1.100758 1.520618 10 6 0 -1.243137 -0.669486 -0.304280 11 1 0 -1.913845 -1.267762 -0.908125 12 6 0 -1.241389 0.672595 -0.304174 13 6 0 -0.144529 1.351806 0.446003 14 1 0 -1.910534 1.272714 -0.907923 15 1 0 -0.167767 2.444160 0.358677 16 1 0 -0.157179 1.100652 1.520742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537323 0.000000 3 H 1.097630 2.201824 0.000000 4 H 1.098624 2.199069 1.777919 0.000000 5 H 2.199061 1.098639 2.959014 2.360531 0.000000 6 H 2.201848 1.097641 2.369885 2.958801 1.777891 7 C 1.661041 2.629737 2.239294 2.241571 3.377258 8 H 2.279869 3.565475 2.587032 2.528134 4.234307 9 H 2.242555 2.900800 2.484550 3.111477 3.857328 10 C 2.532918 2.911782 3.454046 2.820661 3.334922 11 H 3.320834 3.864247 4.227459 3.315827 4.121600 12 C 2.911746 2.532713 3.887124 3.335275 2.820210 13 C 2.629434 1.660813 3.379167 3.377278 2.241469 14 H 3.864231 3.320494 4.887700 4.122063 3.315197 15 H 3.565285 2.279712 4.274756 4.234520 2.528303 16 H 2.900265 2.242445 3.374471 3.857037 3.111499 6 7 8 9 10 6 H 0.000000 7 C 3.379827 0.000000 8 H 4.275348 1.096075 0.000000 9 H 3.375532 1.103756 1.776397 0.000000 10 C 3.887387 1.492364 2.174968 2.165421 0.000000 11 H 4.887919 2.226701 2.452347 3.000338 1.082780 12 C 3.453971 2.419774 3.360140 2.764717 1.342082 13 C 2.239181 2.703429 3.796812 2.677706 2.419811 14 H 4.227135 3.438905 4.293224 3.820330 2.140548 15 H 2.586740 3.796832 4.888039 3.730497 3.360167 16 H 2.484772 2.677535 3.730372 2.201412 2.764670 11 12 13 14 15 11 H 0.000000 12 C 2.140546 0.000000 13 C 3.438935 1.492379 0.000000 14 H 2.540478 1.082779 2.226689 0.000000 15 H 4.293243 2.174967 1.096086 2.452304 0.000000 16 H 3.820295 2.165425 1.103767 3.000379 1.776379 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): 4.6178919 4.4041658 2.6636423 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 146.2062682894 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.142800724991E-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=8.60D-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=8.92D-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 -0.038666012 -0.007725763 0.018702115 2 6 -0.038607857 0.007783687 0.018703200 3 1 -0.000285976 0.001367772 -0.000378647 4 1 -0.000267619 0.001499181 0.000640041 5 1 -0.000271669 -0.001498331 0.000641012 6 1 -0.000287976 -0.001371877 -0.000377705 7 6 0.036953419 0.011201231 -0.017927391 8 1 0.001897162 0.000603377 -0.001448111 9 1 -0.000636430 -0.001085374 -0.000687699 10 6 0.002809893 0.001055388 -0.002371943 11 1 -0.001783068 -0.000982048 0.003467249 12 6 0.002795864 -0.001057563 -0.002373382 13 6 0.036873527 -0.011256973 -0.017920597 14 1 -0.001782161 0.000985275 0.003466628 15 1 0.001892109 -0.000605710 -0.001447813 16 1 -0.000633205 0.001087728 -0.000686956 ------------------------------------------------------------------- Cartesian Forces: Max 0.038666012 RMS 0.012510686 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813690 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13526 # 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 1.266814 -0.773209 -0.154634 2 6 0 1.268636 0.770202 -0.154818 3 1 0 2.083287 -1.180001 0.459052 4 1 0 1.388219 -1.173817 -1.172599 5 1 0 1.390601 1.170276 -1.172939 6 1 0 2.086329 1.175250 0.458410 7 6 0 -0.131941 -1.346931 0.437623 8 1 0 -0.163354 -2.440919 0.349554 9 1 0 -0.163150 -1.107005 1.516852 10 6 0 -1.241696 -0.669046 -0.305236 11 1 0 -1.923990 -1.273235 -0.888606 12 6 0 -1.239956 0.672154 -0.305130 13 6 0 -0.128450 1.347094 0.437814 14 1 0 -1.920675 1.278205 -0.888407 15 1 0 -0.157252 2.441192 0.350127 16 1 0 -0.160135 1.106912 1.516981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543412 0.000000 3 H 1.099417 2.200860 0.000000 4 H 1.100672 2.197587 1.773539 0.000000 5 H 2.197590 1.100684 2.943978 2.344094 0.000000 6 H 2.200890 1.099425 2.355253 2.943749 1.773516 7 C 1.623712 2.606694 2.221612 2.221187 3.353860 8 H 2.254073 3.551941 2.578623 2.515924 4.215862 9 H 2.224878 2.892818 2.484098 3.105536 3.851639 10 C 2.515185 2.897556 3.449742 2.814883 3.326410 11 H 3.312095 3.860951 4.228846 3.325848 4.127724 12 C 2.897519 2.515003 3.880514 3.326772 2.814436 13 C 2.606422 1.623535 3.358338 3.353909 2.221105 14 H 3.860934 3.311786 4.887754 4.128191 3.325230 15 H 3.551777 2.253960 4.259685 4.216096 2.516109 16 H 2.892289 2.224786 3.373741 3.851359 3.105554 6 7 8 9 10 6 H 0.000000 7 C 3.358951 0.000000 8 H 4.260235 1.097977 0.000000 9 H 3.374781 1.106016 1.772544 0.000000 10 C 3.880765 1.497639 2.175110 2.162191 0.000000 11 H 4.887964 2.230640 2.448748 2.985702 1.082077 12 C 3.449677 2.419934 3.358408 2.764875 1.341201 13 C 2.221532 2.694027 3.789202 2.681068 2.419971 14 H 4.228546 3.442276 4.295650 3.816201 2.143103 15 H 2.578370 3.789218 4.882115 3.735102 3.358438 16 H 2.484320 2.680887 3.734970 2.213919 2.764829 11 12 13 14 15 11 H 0.000000 12 C 2.143102 0.000000 13 C 3.442307 1.497650 0.000000 14 H 2.551443 1.082076 2.230623 0.000000 15 H 4.295672 2.175111 1.097985 2.448707 0.000000 16 H 3.816168 2.162202 1.106025 2.985755 1.772529 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): 4.6457166 4.4638766 2.6832394 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 146.5265980616 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.825713024432E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.74D-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=4.75D-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 -0.028993059 -0.004354793 0.014636153 2 6 -0.028947283 0.004391502 0.014635216 3 1 -0.000383454 0.001126746 -0.000144175 4 1 -0.000326168 0.001295351 0.000544658 5 1 -0.000329026 -0.001294984 0.000545296 6 1 -0.000384938 -0.001130390 -0.000143149 7 6 0.027174578 0.007408678 -0.014599852 8 1 0.001634775 0.000378818 -0.001419648 9 1 -0.000384249 -0.001040899 -0.000656239 10 6 0.002832949 0.000632761 -0.001531536 11 1 -0.001534482 -0.000783753 0.003165773 12 6 0.002818539 -0.000634697 -0.001532510 13 6 0.027107264 -0.007442907 -0.014590318 14 1 -0.001534303 0.000786293 0.003165090 15 1 0.001630900 -0.000380649 -0.001419551 16 1 -0.000382044 0.001042923 -0.000655207 ------------------------------------------------------------------- Cartesian Forces: Max 0.028993059 RMS 0.009378888 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626012 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39648 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250271 -0.775150 -0.145975 2 6 0 1.252119 0.772161 -0.146160 3 1 0 2.080358 -1.172055 0.459000 4 1 0 1.385798 -1.164307 -1.168902 5 1 0 1.388161 1.160766 -1.169237 6 1 0 2.083391 1.167276 0.458366 7 6 0 -0.116603 -1.343276 0.428709 8 1 0 -0.151259 -2.438833 0.337837 9 1 0 -0.165647 -1.115645 1.512197 10 6 0 -1.239808 -0.668687 -0.305940 11 1 0 -1.936213 -1.279082 -0.864496 12 6 0 -1.238078 0.671793 -0.305835 13 6 0 -0.113152 1.343422 0.428907 14 1 0 -1.932900 1.284071 -0.864303 15 1 0 -0.145184 2.439094 0.338409 16 1 0 -0.162617 1.115569 1.512334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547312 0.000000 3 H 1.101168 2.198221 0.000000 4 H 1.102811 2.194033 1.769898 0.000000 5 H 2.194048 1.102819 2.927857 2.325074 0.000000 6 H 2.198256 1.101172 2.339333 2.927612 1.769881 7 C 1.587884 2.584366 2.203831 2.200364 3.329861 8 H 2.228498 3.537543 2.568953 2.501445 4.195021 9 H 2.206874 2.885137 2.481319 3.098006 3.845316 10 C 2.497483 2.882928 3.444128 2.807873 3.316384 11 H 3.305133 3.858636 4.230359 3.337903 4.134875 12 C 2.882895 2.497329 3.872566 3.316757 2.807435 13 C 2.584136 1.587768 3.337667 3.329948 2.200312 14 H 3.858622 3.304865 4.887732 4.135347 3.337310 15 H 3.537413 2.228437 4.243581 4.195282 2.501653 16 H 2.884625 2.206810 3.372488 3.845055 3.098029 6 7 8 9 10 6 H 0.000000 7 C 3.338221 0.000000 8 H 4.244079 1.099866 0.000000 9 H 3.373493 1.108227 1.769224 0.000000 10 C 3.872799 1.502122 2.175502 2.158522 0.000000 11 H 4.887929 2.233268 2.444727 2.968213 1.081456 12 C 3.444077 2.420282 3.357303 2.765915 1.340481 13 C 2.203792 2.686700 3.783543 2.687617 2.420317 14 H 4.230093 3.445834 4.298767 3.811767 2.146021 15 H 2.568747 3.783556 4.877931 3.743577 3.357334 16 H 2.481547 2.687430 3.743441 2.231216 2.765869 11 12 13 14 15 11 H 0.000000 12 C 2.146021 0.000000 13 C 3.445863 1.502129 0.000000 14 H 2.563155 1.081456 2.233248 0.000000 15 H 4.298791 2.175505 1.099870 2.444693 0.000000 16 H 3.811734 2.158540 1.108232 2.968282 1.769215 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): 4.6737458 4.5252457 2.7019270 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 146.8576229557 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = 0.400100330478E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=5.67D-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 -0.017383244 -0.001117630 0.009677441 2 6 -0.017357704 0.001132397 0.009677470 3 1 -0.000352179 0.000799764 0.000068659 4 1 -0.000231479 0.000992866 0.000392534 5 1 -0.000233256 -0.000993234 0.000393013 6 1 -0.000353223 -0.000802938 0.000069713 7 6 0.015890036 0.002831041 -0.010332569 8 1 0.001222515 0.000110558 -0.001343614 9 1 -0.000228962 -0.001028555 -0.000538513 10 6 0.002314982 0.000274654 -0.000579936 11 1 -0.001213030 -0.000487269 0.002650798 12 6 0.002300754 -0.000275012 -0.000580072 13 6 0.015845833 -0.002844392 -0.010323860 14 1 -0.001213776 0.000489066 0.002650213 15 1 0.001220210 -0.000111767 -0.001343811 16 1 -0.000227478 0.001030450 -0.000537465 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383244 RMS 0.005716642 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005015249 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65741 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235896 -0.775134 -0.136922 2 6 0 1.237762 0.772151 -0.137105 3 1 0 2.076496 -1.163505 0.461914 4 1 0 1.384430 -1.152837 -1.164681 5 1 0 1.386774 1.149283 -1.165008 6 1 0 2.079517 1.158682 0.461296 7 6 0 -0.103507 -1.342847 0.418286 8 1 0 -0.137080 -2.439379 0.317866 9 1 0 -0.168612 -1.131737 1.506221 10 6 0 -1.237553 -0.668414 -0.305760 11 1 0 -1.953559 -1.284656 -0.831601 12 6 0 -1.235841 0.671523 -0.305654 13 6 0 -0.100095 1.342988 0.418493 14 1 0 -1.950261 1.289673 -0.831413 15 1 0 -0.131025 2.439629 0.318432 16 1 0 -0.165562 1.131690 1.506371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547286 0.000000 3 H 1.102744 2.192957 0.000000 4 H 1.104993 2.187008 1.767733 0.000000 5 H 2.187032 1.104997 2.910598 2.302121 0.000000 6 H 2.192990 1.102743 2.322189 2.910338 1.767724 7 C 1.557098 2.565284 2.187803 2.180791 3.307336 8 H 2.204905 3.522941 2.559008 2.483572 4.171276 9 H 2.190828 2.881527 2.476307 3.089677 3.841581 10 C 2.481501 2.868947 3.437639 2.801287 3.305968 11 H 3.303757 3.859703 4.234289 3.357155 4.146450 12 C 2.868932 2.481380 3.863685 3.306363 2.800867 13 C 2.565111 1.557050 3.319930 3.307475 2.180774 14 H 3.859707 3.303541 4.889330 4.146937 3.356605 15 H 3.522857 2.204898 4.228038 4.171575 2.483808 16 H 2.881054 2.190799 3.374260 3.841361 3.089712 6 7 8 9 10 6 H 0.000000 7 C 3.320405 0.000000 8 H 4.228465 1.101632 0.000000 9 H 3.375199 1.110139 1.767232 0.000000 10 C 3.863885 1.505046 2.176296 2.154200 0.000000 11 H 4.889497 2.233449 2.440134 2.945307 1.081169 12 C 3.437606 2.421561 3.357642 2.770128 1.339938 13 C 2.187809 2.685837 3.783885 2.704091 2.421589 14 H 4.234072 3.449987 4.302823 3.808153 2.149039 15 H 2.558853 3.783894 4.879011 3.763895 3.357671 16 H 2.476548 2.703907 3.763760 2.263429 2.770083 11 12 13 14 15 11 H 0.000000 12 C 2.149040 0.000000 13 C 3.450011 1.505049 0.000000 14 H 2.574331 1.081170 2.233433 0.000000 15 H 4.302848 2.176304 1.101631 2.440115 0.000000 16 H 3.808120 2.154225 1.110140 2.945394 1.767228 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): 4.6973094 4.5841579 2.7155749 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 147.1562160345 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000474 0.000000 0.000619 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) = 0.165438335779E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=9.06D-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=9.84D-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 -0.005262348 0.000922689 0.004420673 2 6 -0.005261288 -0.000926344 0.004424743 3 1 -0.000193649 0.000367298 0.000234414 4 1 0.000045549 0.000539973 0.000228229 5 1 0.000044676 -0.000541043 0.000228764 6 1 -0.000194454 -0.000369547 0.000235443 7 6 0.004779326 -0.001782666 -0.005696344 8 1 0.000623730 -0.000132454 -0.001186958 9 1 -0.000159055 -0.001035351 -0.000375098 10 6 0.000909539 -0.000044528 0.000584484 11 1 -0.000730450 -0.000037243 0.001785710 12 6 0.000897829 0.000047517 0.000585605 13 6 0.004767146 0.001784397 -0.005693166 14 1 -0.000732172 0.000038204 0.001785572 15 1 0.000623355 0.000131922 -0.001187612 16 1 -0.000157736 0.001037177 -0.000374458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696344 RMS 0.002189111 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014480448 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91533 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231124 -0.773401 -0.128965 2 6 0 1.232983 0.770396 -0.129134 3 1 0 2.073063 -1.157938 0.471920 4 1 0 1.391915 -1.143336 -1.159192 5 1 0 1.394244 1.139743 -1.159501 6 1 0 2.076063 1.153065 0.471337 7 6 0 -0.097977 -1.350922 0.405920 8 1 0 -0.126017 -2.446384 0.281087 9 1 0 -0.172805 -1.165401 1.498606 10 6 0 -1.237295 -0.668280 -0.302006 11 1 0 -1.976327 -1.284918 -0.795037 12 6 0 -1.235609 0.671400 -0.301896 13 6 0 -0.094573 1.351072 0.406129 14 1 0 -1.973077 1.289977 -0.794841 15 1 0 -0.119950 2.446634 0.281624 16 1 0 -0.169706 1.165408 1.498769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543798 0.000000 3 H 1.103537 2.187573 0.000000 4 H 1.106378 2.179139 1.767683 0.000000 5 H 2.179158 1.106380 2.898562 2.283080 0.000000 6 H 2.187592 1.103534 2.311005 2.898300 1.767678 7 C 1.544714 2.560806 2.180600 2.170816 3.298587 8 H 2.192909 3.516083 2.555869 2.465047 4.152926 9 H 2.184873 2.893629 2.469425 3.084270 3.851605 10 C 2.476709 2.863904 3.434705 2.805920 3.305940 11 H 3.315576 3.868774 4.244863 3.390827 4.168041 12 C 2.863935 2.476609 3.859090 3.306373 2.805523 13 C 2.560699 1.544699 3.316339 3.298779 2.170813 14 H 3.868827 3.315411 4.895735 4.168565 3.390339 15 H 3.516050 2.192925 4.223560 4.153260 2.465277 16 H 2.893237 2.184866 3.388564 3.851456 3.084315 6 7 8 9 10 6 H 0.000000 7 C 3.316728 0.000000 8 H 4.223907 1.102909 0.000000 9 H 3.389391 1.110847 1.767898 0.000000 10 C 3.859236 1.505060 2.176371 2.149994 0.000000 11 H 4.895848 2.230438 2.435301 2.920236 1.081430 12 C 3.434685 2.425901 3.360304 2.783019 1.339681 13 C 2.180623 2.701996 3.799644 2.744496 2.425912 14 H 4.244701 3.454298 4.304607 3.811792 2.149193 15 H 2.555736 3.799653 4.893022 3.811907 3.360324 16 H 2.469665 2.744336 3.811785 2.330810 2.782975 11 12 13 14 15 11 H 0.000000 12 C 2.149193 0.000000 13 C 3.454308 1.505063 0.000000 14 H 2.574897 1.081430 2.230435 0.000000 15 H 4.304628 2.176384 1.102906 2.435305 0.000000 16 H 3.811762 2.150020 1.110847 2.920327 1.767897 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): 4.6963194 4.6134873 2.7083528 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 147.2164353433 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 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) = 0.587116993103E-03 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=9.04D-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 0.000131371 0.000302691 0.001841696 2 6 0.000127283 -0.000310440 0.001846463 3 1 -0.000075665 0.000069885 0.000303923 4 1 0.000301995 0.000149149 0.000177751 5 1 0.000301812 -0.000150249 0.000178258 6 1 -0.000076248 -0.000070782 0.000304822 7 6 0.000437637 -0.003135484 -0.003415640 8 1 0.000154689 -0.000055258 -0.000939809 9 1 -0.000069526 -0.000931914 -0.000336995 10 6 -0.000617555 -0.000144440 0.001530288 11 1 -0.000259091 0.000240022 0.000835425 12 6 -0.000623752 0.000149435 0.001531961 13 6 0.000440585 0.003138961 -0.003416327 14 1 -0.000260571 -0.000239816 0.000835924 15 1 0.000154974 0.000054949 -0.000940681 16 1 -0.000067939 0.000933291 -0.000337060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416327 RMS 0.001135371 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029666313 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16568 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232936 -0.772912 -0.122834 2 6 0 1.234786 0.769881 -0.122989 3 1 0 2.070052 -1.155800 0.486486 4 1 0 1.407676 -1.139420 -1.152462 5 1 0 1.410007 1.135779 -1.152754 6 1 0 2.073035 1.150900 0.485941 7 6 0 -0.096764 -1.361718 0.393481 8 1 0 -0.121655 -2.454354 0.240428 9 1 0 -0.174989 -1.203752 1.490238 10 6 0 -1.240096 -0.668156 -0.295402 11 1 0 -1.993865 -1.280955 -0.770949 12 6 0 -1.238428 0.671291 -0.295286 13 6 0 -0.093346 1.361877 0.393686 14 1 0 -1.990661 1.286050 -0.770734 15 1 0 -0.115562 2.454611 0.240929 16 1 0 -0.171820 1.203806 1.490409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542794 0.000000 3 H 1.103919 2.185721 0.000000 4 H 1.106795 2.176037 1.767813 0.000000 5 H 2.176049 1.106797 2.893804 2.275200 0.000000 6 H 2.185732 1.103916 2.306701 2.893550 1.767811 7 C 1.543171 2.565830 2.178564 2.168570 3.301317 8 H 2.189550 3.516774 2.559369 2.451132 4.144394 9 H 2.184005 2.912936 2.459680 3.081044 3.869241 10 C 2.481258 2.867528 3.436019 2.822647 3.318476 11 H 3.330227 3.879429 4.255846 3.425794 4.191984 12 C 2.867595 2.481168 3.859465 3.318929 2.822271 13 C 2.565763 1.543162 3.320783 3.301534 2.168564 14 H 3.879521 3.330093 4.902308 4.192531 3.425357 15 H 3.516770 2.189564 4.227561 4.144737 2.451332 16 H 2.912612 2.184007 3.406111 3.869145 3.081090 6 7 8 9 10 6 H 0.000000 7 C 3.321117 0.000000 8 H 4.227860 1.103585 0.000000 9 H 3.406847 1.110831 1.768862 0.000000 10 C 3.859572 1.504260 2.174518 2.147051 0.000000 11 H 4.902383 2.227423 2.430004 2.902970 1.081589 12 C 3.436005 2.431239 3.362117 2.799069 1.339447 13 C 2.178584 2.723597 3.819412 2.791334 2.431237 14 H 4.255717 3.457300 4.301890 3.822012 2.146674 15 H 2.559229 3.819423 4.908969 3.866255 3.362127 16 H 2.459904 2.791200 3.866149 2.407561 2.799031 11 12 13 14 15 11 H 0.000000 12 C 2.146672 0.000000 13 C 3.457298 1.504263 0.000000 14 H 2.567007 1.081589 2.227427 0.000000 15 H 4.301903 2.174531 1.103583 2.430019 0.000000 16 H 3.821992 2.147075 1.110831 2.903053 1.768863 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): 4.6809515 4.6164839 2.6886960 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 147.1093796218 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 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) = -0.138620827187E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000516112 -0.000004400 0.001320488 2 6 0.000515114 -0.000000314 0.001323584 3 1 -0.000087067 0.000042414 0.000275363 4 1 0.000315480 0.000064355 0.000180443 5 1 0.000315610 -0.000065199 0.000180843 6 1 -0.000087447 -0.000042786 0.000276003 7 6 0.000190576 -0.002406656 -0.002749199 8 1 0.000065667 0.000061663 -0.000736354 9 1 -0.000014515 -0.000741198 -0.000326628 10 6 -0.000769415 -0.000061895 0.001577084 11 1 -0.000216983 0.000129591 0.000456734 12 6 -0.000772308 0.000065126 0.001578221 13 6 0.000194247 0.002408583 -0.002749892 14 1 -0.000217665 -0.000129324 0.000457155 15 1 0.000065604 -0.000062005 -0.000736971 16 1 -0.000013009 0.000742045 -0.000326873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749892 RMS 0.000917354 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025176518 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42630 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235691 -0.772726 -0.116810 2 6 0 1.237539 0.769677 -0.116952 3 1 0 2.066367 -1.153764 0.503081 4 1 0 1.426316 -1.136868 -1.144696 5 1 0 1.428660 1.133183 -1.144973 6 1 0 2.069340 1.148847 0.502572 7 6 0 -0.095786 -1.371983 0.380440 8 1 0 -0.118403 -2.460858 0.198844 9 1 0 -0.176062 -1.242273 1.480772 10 6 0 -1.243910 -0.667998 -0.287960 11 1 0 -2.010083 -1.277049 -0.749423 12 6 0 -1.242253 0.671145 -0.287839 13 6 0 -0.092352 1.372148 0.380641 14 1 0 -2.006911 1.282178 -0.749194 15 1 0 -0.112292 2.461119 0.199316 16 1 0 -0.172813 1.242361 1.480949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542404 0.000000 3 H 1.104300 2.184267 0.000000 4 H 1.107017 2.174122 1.767801 0.000000 5 H 2.174131 1.107019 2.890135 2.270051 0.000000 6 H 2.184273 1.104298 2.302613 2.889891 1.767802 7 C 1.542465 2.571354 2.176596 2.167513 3.305552 8 H 2.187006 3.517763 2.564035 2.438075 4.137194 9 H 2.183068 2.932393 2.447898 3.077630 3.887475 10 C 2.487706 2.872933 3.437972 2.843227 3.334870 11 H 3.345085 3.890522 4.266312 3.461897 4.217895 12 C 2.873016 2.487625 3.860417 3.335322 2.842874 13 C 2.571311 1.542459 3.324950 3.305777 2.167505 14 H 3.890631 3.344973 4.908524 4.218441 3.461501 15 H 3.517776 2.187017 4.231573 4.137534 2.438250 16 H 2.932114 2.183074 3.422217 3.887410 3.077679 6 7 8 9 10 6 H 0.000000 7 C 3.325248 0.000000 8 H 4.231836 1.104145 0.000000 9 H 3.422888 1.110856 1.769636 0.000000 10 C 3.860504 1.503510 2.172117 2.144412 0.000000 11 H 4.908580 2.224890 2.424679 2.887666 1.082087 12 C 3.437964 2.436258 3.362936 2.815301 1.339144 13 C 2.176612 2.744134 3.837403 2.837692 2.436249 14 H 4.266207 3.460208 4.298320 3.833746 2.144317 15 H 2.563892 3.837414 4.921980 3.919350 3.362941 16 H 2.448105 2.837578 3.919258 2.484636 2.815273 11 12 13 14 15 11 H 0.000000 12 C 2.144314 0.000000 13 C 3.460200 1.503511 0.000000 14 H 2.559229 1.082087 2.224896 0.000000 15 H 4.298327 2.172128 1.104144 2.424697 0.000000 16 H 3.833739 2.144435 1.110854 2.887740 1.769638 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): 4.6664626 4.6144357 2.6679332 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 146.9856770525 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000042 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) = -0.715977574401E-03 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000454859 -0.000028531 0.001007584 2 6 0.000455099 0.000026140 0.001009570 3 1 -0.000090965 0.000038095 0.000213553 4 1 0.000255753 0.000046055 0.000171130 5 1 0.000255951 -0.000046647 0.000171464 6 1 -0.000091228 -0.000038237 0.000213973 7 6 0.000134332 -0.001725575 -0.002147744 8 1 0.000045327 0.000124005 -0.000555035 9 1 -0.000000555 -0.000566140 -0.000314821 10 6 -0.000644329 -0.000059192 0.001279634 11 1 -0.000156020 0.000088382 0.000344539 12 6 -0.000645310 0.000060989 0.001280091 13 6 0.000137699 0.001726547 -0.002148229 14 1 -0.000156343 -0.000088189 0.000344734 15 1 0.000045034 -0.000124318 -0.000555395 16 1 0.000000696 0.000566616 -0.000315049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148229 RMS 0.000705429 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033018522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68757 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238635 -0.772535 -0.110756 2 6 0 1.240486 0.769472 -0.110887 3 1 0 2.062221 -1.151724 0.520286 4 1 0 1.445707 -1.134656 -1.136355 5 1 0 1.448070 1.130931 -1.136618 6 1 0 2.065188 1.146798 0.519811 7 6 0 -0.094814 -1.381579 0.367137 8 1 0 -0.115304 -2.465924 0.157220 9 1 0 -0.176875 -1.280335 1.470391 10 6 0 -1.247977 -0.667832 -0.280333 11 1 0 -2.025977 -1.273480 -0.727528 12 6 0 -1.246324 0.670988 -0.280212 13 6 0 -0.091359 1.381747 0.367335 14 1 0 -2.022823 1.278640 -0.727294 15 1 0 -0.109182 2.466188 0.157670 16 1 0 -0.173543 1.280447 1.470572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542008 0.000000 3 H 1.104668 2.182802 0.000000 4 H 1.107187 2.172419 1.767721 0.000000 5 H 2.172426 1.107189 2.886698 2.265588 0.000000 6 H 2.182806 1.104667 2.298524 2.886463 1.767722 7 C 1.541883 2.576539 2.174646 2.166717 3.309754 8 H 2.184612 3.518215 2.569154 2.425359 4.129833 9 H 2.182099 2.951451 2.435733 3.073942 3.905272 10 C 2.494586 2.878715 3.439848 2.864722 3.352229 11 H 3.359917 3.901753 4.276122 3.498428 4.244708 12 C 2.878801 2.494513 3.861288 3.352665 2.864392 13 C 2.576507 1.541878 3.328630 3.309976 2.166709 14 H 3.901864 3.359821 4.914337 4.245236 3.498066 15 H 3.518236 2.184621 4.235064 4.130164 2.425516 16 H 2.951200 2.182106 3.437607 3.905222 3.073992 6 7 8 9 10 6 H 0.000000 7 C 3.328904 0.000000 8 H 4.235301 1.104667 0.000000 9 H 3.438230 1.110924 1.770263 0.000000 10 C 3.861370 1.502810 2.169686 2.141834 0.000000 11 H 4.914390 2.222469 2.419788 2.872294 1.082624 12 C 3.439847 2.440915 3.363149 2.831253 1.338821 13 C 2.174660 2.763328 3.853479 2.882834 2.440905 14 H 4.276037 3.462913 4.294503 3.845217 2.142175 15 H 2.569012 3.853490 4.932116 3.970422 3.363151 16 H 2.435924 2.882733 3.970338 2.560784 2.831231 11 12 13 14 15 11 H 0.000000 12 C 2.142172 0.000000 13 C 3.462903 1.502811 0.000000 14 H 2.552121 1.082623 2.222475 0.000000 15 H 4.294507 2.169695 1.104666 2.419805 0.000000 16 H 3.845218 2.141856 1.110922 2.872361 1.770264 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): 4.6537061 4.6108795 2.6477630 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 146.8651025536 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000072 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) = -0.115147173386E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=8.71D-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 0.000330110 -0.000039569 0.000743211 2 6 0.000330703 0.000038442 0.000744471 3 1 -0.000084621 0.000031087 0.000149439 4 1 0.000185121 0.000036189 0.000150293 5 1 0.000185285 -0.000036589 0.000150572 6 1 -0.000084823 -0.000031108 0.000149699 7 6 0.000089980 -0.001208610 -0.001581840 8 1 0.000031634 0.000160649 -0.000394835 9 1 0.000004965 -0.000417859 -0.000293789 10 6 -0.000468305 -0.000067714 0.000958504 11 1 -0.000090656 0.000069933 0.000268447 12 6 -0.000468368 0.000068697 0.000958459 13 6 0.000092662 0.001209061 -0.001582134 14 1 -0.000090828 -0.000069831 0.000268475 15 1 0.000031229 -0.000160876 -0.000395023 16 1 0.000005911 0.000418097 -0.000293950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582134 RMS 0.000516270 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045038919 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94888 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241537 -0.772342 -0.104662 2 6 0 1.243392 0.769269 -0.104783 3 1 0 2.057686 -1.149733 0.537633 4 1 0 1.465184 -1.132564 -1.127616 5 1 0 1.467566 1.128801 -1.127867 6 1 0 2.060650 1.144801 0.537189 7 6 0 -0.093847 -1.390752 0.353693 8 1 0 -0.112301 -2.469793 0.115489 9 1 0 -0.177594 -1.318367 1.459189 10 6 0 -1.252011 -0.667664 -0.272613 11 1 0 -2.041422 -1.270125 -0.705144 12 6 0 -1.250359 0.670827 -0.272494 13 6 0 -0.090372 1.390922 0.353888 14 1 0 -2.038279 1.275316 -0.704913 15 1 0 -0.106172 2.470058 0.115926 16 1 0 -0.174175 1.318493 1.459375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541612 0.000000 3 H 1.105019 2.181363 0.000000 4 H 1.107345 2.170795 1.767599 0.000000 5 H 2.170802 1.107346 2.883374 2.261367 0.000000 6 H 2.181365 1.105017 2.294536 2.883149 1.767601 7 C 1.541353 2.581492 2.172790 2.165990 3.313786 8 H 2.182357 3.518231 2.574802 2.412872 4.122110 9 H 2.181217 2.970427 2.423670 3.069984 3.922759 10 C 2.501388 2.884437 3.441363 2.886228 3.369695 11 H 3.374342 3.912744 4.285052 3.534642 4.271597 12 C 2.884519 2.501322 3.861852 3.370108 2.885918 13 C 2.581465 1.541350 3.332093 3.314000 2.165982 14 H 3.912850 3.374256 4.919523 4.272098 3.534305 15 H 3.518257 2.182365 4.238278 4.122431 2.413015 16 H 2.970192 2.181223 3.452963 3.922716 3.070035 6 7 8 9 10 6 H 0.000000 7 C 3.332350 0.000000 8 H 4.238494 1.105175 0.000000 9 H 3.453551 1.111024 1.770755 0.000000 10 C 3.861933 1.502151 2.167309 2.139375 0.000000 11 H 4.919579 2.220076 2.415398 2.856663 1.083150 12 C 3.441369 2.445350 3.362915 2.847181 1.338491 13 C 2.172803 2.781676 3.868131 2.927379 2.445339 14 H 4.284982 3.465455 4.290488 3.856511 2.140157 15 H 2.574662 3.868143 4.939854 4.020151 3.362916 16 H 2.423848 2.927284 4.020070 2.636863 2.847162 11 12 13 14 15 11 H 0.000000 12 C 2.140154 0.000000 13 C 3.465446 1.502152 0.000000 14 H 2.545443 1.083149 2.220082 0.000000 15 H 4.290491 2.167318 1.105173 2.415413 0.000000 16 H 3.856514 2.139395 1.111022 2.856727 1.770757 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): 4.6416750 4.6071101 2.6283836 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 146.7490109374 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.chk" B after Tr= 0.000078 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) = -0.146065185308E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=5.06D-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=7.59D-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 0.000199498 -0.000050722 0.000506955 2 6 0.000200048 0.000050240 0.000507708 3 1 -0.000074844 0.000024366 0.000090582 4 1 0.000117939 0.000028612 0.000126465 5 1 0.000118034 -0.000028868 0.000126688 6 1 -0.000075014 -0.000024324 0.000090717 7 6 0.000048863 -0.000807781 -0.001061762 8 1 0.000019995 0.000186853 -0.000252983 9 1 0.000009152 -0.000290326 -0.000272624 10 6 -0.000290359 -0.000077076 0.000666134 11 1 -0.000031600 0.000056939 0.000196994 12 6 -0.000290100 0.000077582 0.000665879 13 6 0.000050784 0.000807981 -0.001061906 14 1 -0.000031729 -0.000056919 0.000196949 15 1 0.000019528 -0.000186991 -0.000253080 16 1 0.000009806 0.000290433 -0.000272717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061906 RMS 0.000351344 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066040684 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21020 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244266 -0.772160 -0.098538 2 6 0 1.246126 0.769080 -0.098652 3 1 0 2.052769 -1.147783 0.554933 4 1 0 1.484449 -1.130524 -1.118564 5 1 0 1.486849 1.126723 -1.118804 6 1 0 2.055731 1.142851 0.554515 7 6 0 -0.092899 -1.399677 0.340173 8 1 0 -0.109409 -2.472592 0.073553 9 1 0 -0.178235 -1.356701 1.447192 10 6 0 -1.255857 -0.667496 -0.264803 11 1 0 -2.056212 -1.266900 -0.682503 12 6 0 -1.254205 0.670666 -0.264688 13 6 0 -0.089404 1.399848 0.340366 14 1 0 -2.053074 1.272121 -0.682281 15 1 0 -0.103275 2.472858 0.073982 16 1 0 -0.174729 1.356836 1.447382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541241 0.000000 3 H 1.105348 2.179957 0.000000 4 H 1.107503 2.169219 1.767449 0.000000 5 H 2.169227 1.107505 2.880111 2.257248 0.000000 6 H 2.179959 1.105347 2.290636 2.879894 1.767451 7 C 1.540862 2.586322 2.171051 2.165267 3.317667 8 H 2.180257 3.517892 2.581057 2.400556 4.113979 9 H 2.180477 2.989545 2.411877 3.065742 3.940080 10 C 2.507831 2.889858 3.442332 2.907332 3.386883 11 H 3.388058 3.923205 4.292920 3.570017 4.298031 12 C 2.889932 2.507770 3.861944 3.387272 2.907039 13 C 2.586297 1.540859 3.335472 3.317871 2.165259 14 H 3.923301 3.387978 4.923879 4.298501 3.569698 15 H 3.517922 2.180263 4.241331 4.114291 2.400690 16 H 2.989321 2.180483 3.468621 3.940039 3.065796 6 7 8 9 10 6 H 0.000000 7 C 3.335716 0.000000 8 H 4.241530 1.105670 0.000000 9 H 3.469183 1.111135 1.771111 0.000000 10 C 3.862027 1.501518 2.164995 2.137101 0.000000 11 H 4.923940 2.217677 2.411505 2.840856 1.083664 12 C 3.442343 2.449654 3.362296 2.863295 1.338162 13 C 2.171063 2.799527 3.881673 2.971787 2.449643 14 H 4.292861 3.467881 4.286257 3.867865 2.138213 15 H 2.580918 3.881687 4.945454 4.069011 3.362297 16 H 2.412044 2.971695 4.068930 2.713539 2.863273 11 12 13 14 15 11 H 0.000000 12 C 2.138211 0.000000 13 C 3.467873 1.501518 0.000000 14 H 2.539023 1.083663 2.217683 0.000000 15 H 4.286260 2.165002 1.105669 2.411518 0.000000 16 H 3.867865 2.137120 1.111133 2.840919 1.771113 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): 4.6296506 4.6038751 2.6098542 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 146.6375713189 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = -0.165864916673E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-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 0.000086402 -0.000060653 0.000298088 2 6 0.000086787 0.000060515 0.000298429 3 1 -0.000063619 0.000018480 0.000039076 4 1 0.000058673 0.000022222 0.000102741 5 1 0.000058698 -0.000022364 0.000102902 6 1 -0.000063761 -0.000018404 0.000039116 7 6 0.000013104 -0.000482303 -0.000596941 8 1 0.000010170 0.000206383 -0.000126802 9 1 0.000012757 -0.000177136 -0.000252925 10 6 -0.000135100 -0.000085550 0.000405721 11 1 0.000016841 0.000045874 0.000130962 12 6 -0.000134805 0.000085736 0.000405535 13 6 0.000014318 0.000482401 -0.000596983 14 1 0.000016718 -0.000045926 0.000130902 15 1 0.000009666 -0.000206451 -0.000126858 16 1 0.000013151 0.000177178 -0.000252963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596983 RMS 0.000211514 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109213265 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47153 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246783 -0.771996 -0.092389 2 6 0 1.248646 0.768909 -0.092498 3 1 0 2.047472 -1.145867 0.572137 4 1 0 1.503413 -1.128518 -1.109224 5 1 0 1.505821 1.124676 -1.109461 6 1 0 2.050434 1.140939 0.571734 7 6 0 -0.091975 -1.408407 0.326597 8 1 0 -0.106637 -2.474341 0.031403 9 1 0 -0.178792 -1.395408 1.434372 10 6 0 -1.259467 -0.667330 -0.256904 11 1 0 -2.070284 -1.263774 -0.659710 12 6 0 -1.257814 0.670507 -0.256793 13 6 0 -0.088459 1.408579 0.326790 14 1 0 -2.067151 1.269025 -0.659496 15 1 0 -0.100501 2.474609 0.031830 16 1 0 -0.175196 1.395545 1.434568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 H 1.105657 2.178584 0.000000 4 H 1.107665 2.167688 1.767279 0.000000 5 H 2.167695 1.107666 2.876895 2.253196 0.000000 6 H 2.178585 1.105655 2.286808 2.876681 1.767282 7 C 1.540403 2.591064 2.169435 2.164528 3.321405 8 H 2.178314 3.517217 2.587938 2.388415 4.105426 9 H 2.179886 3.008850 2.400411 3.061196 3.957251 10 C 2.513824 2.894900 3.442696 2.927909 3.403669 11 H 3.400976 3.933044 4.299682 3.604396 4.323830 12 C 2.894969 2.513766 3.861509 3.404042 2.927626 13 C 2.591040 1.540399 3.338800 3.321604 2.164520 14 H 3.933133 3.400899 4.927347 4.324280 3.604086 15 H 3.517250 2.178318 4.244239 4.105737 2.388543 16 H 3.008630 2.179892 3.484654 3.957209 3.061254 6 7 8 9 10 6 H 0.000000 7 C 3.339038 0.000000 8 H 4.244428 1.106151 0.000000 9 H 3.485205 1.111247 1.771334 0.000000 10 C 3.861597 1.500902 2.162737 2.135034 0.000000 11 H 4.927416 2.215272 2.408116 2.824933 1.084169 12 C 3.442713 2.453856 3.361299 2.879641 1.337838 13 C 2.169445 2.816988 3.894182 3.016163 2.453845 14 H 4.299633 3.470208 4.281792 3.879354 2.136329 15 H 2.587798 3.894198 4.948955 4.117073 3.361302 16 H 2.400570 3.016070 4.116989 2.790956 2.879614 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 C 3.470199 1.500903 0.000000 14 H 2.532801 1.084168 2.215278 0.000000 15 H 4.281797 2.162744 1.106150 2.408128 0.000000 16 H 3.879348 2.135052 1.111245 2.824997 1.771336 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): 4.6174232 4.6014111 2.5921813 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 146.5308498125 Hartrees. Integral buffers will 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:\TS CompLab\131016\IRC with PM6.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) = -0.175967010810E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=8.09D-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 -0.000001615 -0.000068593 0.000115708 2 6 -0.000001400 0.000068634 0.000115688 3 1 -0.000051995 0.000013468 -0.000005028 4 1 0.000008358 0.000016708 0.000080539 5 1 0.000008327 -0.000016747 0.000080597 6 1 -0.000052074 -0.000013361 -0.000005048 7 6 -0.000016766 -0.000211298 -0.000190065 8 1 0.000002063 0.000219734 -0.000015041 9 1 0.000015792 -0.000075211 -0.000233868 10 6 -0.000011260 -0.000093026 0.000175542 11 1 0.000055201 0.000036372 0.000072221 12 6 -0.000011008 0.000092988 0.000175517 13 6 -0.000016188 0.000211339 -0.000190026 14 1 0.000055085 -0.000036495 0.000072190 15 1 0.000001529 -0.000219730 -0.000015083 16 1 0.000015952 0.000075216 -0.000233843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233868 RMS 0.000105509 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228141564 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73288 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.11462 -5.73288 2 -0.11452 -5.47153 3 -0.11432 -5.21020 4 -0.11401 -4.94888 5 -0.11358 -4.68757 6 -0.11300 -4.42630 7 -0.11226 -4.16568 8 -0.11120 -3.91533 9 -0.10886 -3.65741 10 -0.10460 -3.39648 11 -0.09858 -3.13526 12 -0.09109 -2.87398 13 -0.08243 -2.61270 14 -0.07289 -2.35142 15 -0.06273 -2.09013 16 -0.05221 -1.82886 17 -0.04158 -1.56759 18 -0.03114 -1.30633 19 -0.02126 -1.04508 20 -0.01249 -0.78382 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00946 1.04468 28 -0.01264 1.30591 29 -0.01570 1.56717 30 -0.01858 1.82844 31 -0.02125 2.08973 32 -0.02369 2.35103 33 -0.02590 2.61234 34 -0.02788 2.87365 35 -0.02965 3.13495 36 -0.03123 3.39626 37 -0.03261 3.65756 38 -0.03382 3.91886 39 -0.03487 4.18016 40 -0.03578 4.44145 41 -0.03657 4.70274 42 -0.03725 4.96403 43 -0.03782 5.22532 44 -0.03832 5.48661 45 -0.03874 5.74791 46 -0.03910 6.00920 47 -0.03941 6.27049 48 -0.03967 6.53177 49 -0.03989 6.79304 50 -0.04008 7.05429 51 -0.04024 7.31553 52 -0.04037 7.57672 53 -0.04049 7.83788 54 -0.04060 8.09901 55 -0.04069 8.36011 56 -0.04078 8.62122 57 -0.04086 8.88237 58 -0.04094 9.14357 59 -0.04102 9.40480 60 -0.04109 9.66601 61 -0.04116 9.92715 62 -0.04123 10.18822 63 -0.04129 10.44923 64 -0.04135 10.71022 65 -0.04140 10.97126 66 -0.04144 11.23235 67 -0.04148 11.49350 -------------------------------------------------------------------------- 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 1.246783 -0.771996 -0.092389 2 6 0 1.248646 0.768909 -0.092498 3 1 0 2.047472 -1.145867 0.572137 4 1 0 1.503413 -1.128518 -1.109224 5 1 0 1.505821 1.124676 -1.109461 6 1 0 2.050434 1.140939 0.571734 7 6 0 -0.091975 -1.408407 0.326597 8 1 0 -0.106637 -2.474341 0.031403 9 1 0 -0.178792 -1.395408 1.434372 10 6 0 -1.259467 -0.667330 -0.256904 11 1 0 -2.070284 -1.263774 -0.659710 12 6 0 -1.257814 0.670507 -0.256793 13 6 0 -0.088459 1.408579 0.326790 14 1 0 -2.067151 1.269025 -0.659496 15 1 0 -0.100501 2.474609 0.031830 16 1 0 -0.175196 1.395545 1.434568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 H 1.105657 2.178584 0.000000 4 H 1.107665 2.167688 1.767279 0.000000 5 H 2.167695 1.107666 2.876895 2.253196 0.000000 6 H 2.178585 1.105655 2.286808 2.876681 1.767282 7 C 1.540403 2.591064 2.169435 2.164528 3.321405 8 H 2.178314 3.517217 2.587938 2.388415 4.105426 9 H 2.179886 3.008850 2.400411 3.061196 3.957251 10 C 2.513824 2.894900 3.442696 2.927909 3.403669 11 H 3.400976 3.933044 4.299682 3.604396 4.323830 12 C 2.894969 2.513766 3.861509 3.404042 2.927626 13 C 2.591040 1.540399 3.338800 3.321604 2.164520 14 H 3.933133 3.400899 4.927347 4.324280 3.604086 15 H 3.517250 2.178318 4.244239 4.105737 2.388543 16 H 3.008630 2.179892 3.484654 3.957209 3.061254 6 7 8 9 10 6 H 0.000000 7 C 3.339038 0.000000 8 H 4.244428 1.106151 0.000000 9 H 3.485205 1.111247 1.771334 0.000000 10 C 3.861597 1.500902 2.162737 2.135034 0.000000 11 H 4.927416 2.215272 2.408116 2.824933 1.084169 12 C 3.442713 2.453856 3.361299 2.879641 1.337838 13 C 2.169445 2.816988 3.894182 3.016163 2.453845 14 H 4.299633 3.470208 4.281792 3.879354 2.136329 15 H 2.587798 3.894198 4.948955 4.117073 3.361302 16 H 2.400570 3.016070 4.116989 2.790956 2.879614 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 C 3.470199 1.500903 0.000000 14 H 2.532801 1.084168 2.215278 0.000000 15 H 4.281797 2.162744 1.106150 2.408128 0.000000 16 H 3.879348 2.135052 1.111245 2.824997 1.771336 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): 4.6174232 4.6014111 2.5921813 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877754 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871630 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871626 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156307 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 13 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.254887 0.000000 0.000000 0.000000 14 H 0.000000 0.865392 0.000000 0.000000 15 H 0.000000 0.000000 0.871403 0.000000 16 H 0.000000 0.000000 0.000000 0.859087 Mulliken charges: 1 1 C -0.243538 2 C -0.243537 3 H 0.122246 4 H 0.128370 5 H 0.128374 6 H 0.122245 7 C -0.254888 8 H 0.128597 9 H 0.140911 10 C -0.156307 11 H 0.134607 12 C -0.156311 13 C -0.254887 14 H 0.134608 15 H 0.128597 16 H 0.140913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007077 2 C 0.007082 7 C 0.014621 10 C -0.021699 12 C -0.021703 13 C 0.014623 APT charges: 1 1 C -0.243538 2 C -0.243537 3 H 0.122246 4 H 0.128370 5 H 0.128374 6 H 0.122245 7 C -0.254888 8 H 0.128597 9 H 0.140911 10 C -0.156307 11 H 0.134607 12 C -0.156311 13 C -0.254887 14 H 0.134608 15 H 0.128597 16 H 0.140913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007077 2 C 0.007082 7 C 0.014621 10 C -0.021699 12 C -0.021703 13 C 0.014623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0006 Z= 0.2494 Tot= 0.5167 N-N= 1.465308498125D+02 E-N=-2.511307923589D+02 KE=-2.116453047434D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.019 41.015 2.546 -0.002 21.042 This type of calculation cannot be archived. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 6 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 13 15:18:56 2016.