Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=H:\exercise\E1IRCtsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=50,44=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=50,44=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 -1.25917 0.70733 -0.28505 H -1.84454 1.22555 -1.0441 C -0.37753 1.41066 0.50981 H -0.26224 2.48092 0.40106 H -0.06266 1.04013 1.48039 C -1.26128 -0.70377 -0.28513 H -1.84824 -1.22015 -1.04422 C -0.38175 -1.40985 0.50961 H -0.06564 -1.0404 1.48018 H -0.26966 -2.48041 0.40066 C 1.45743 0.68894 -0.25408 H 1.9858 1.2444 0.51062 H 1.2946 1.24134 -1.17166 C 1.45551 -0.69281 -0.25393 H 1.29119 -1.24493 -1.17141 H 1.98212 -1.24956 0.51101 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 = 50 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262238 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269662 -2.480414 0.400661 11 6 0 1.457431 0.688944 -0.254077 12 1 0 1.985803 1.244398 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692805 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249560 0.511009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483569 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811253 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391041 4.278094 3.830249 8 C 2.425653 3.391034 2.820511 3.894109 2.654548 9 H 2.755926 3.830282 2.654545 3.688202 2.080538 10 H 3.407500 4.278058 3.894102 4.961336 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369171 2.568008 2.275608 13 H 2.755535 3.141772 2.377399 2.536484 2.985970 14 C 3.054640 3.898051 2.892733 3.667721 2.883713 15 H 3.331859 3.994033 3.558551 4.332171 3.753194 16 H 3.868990 4.815382 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379752 2.144985 0.000000 9 H 2.158516 3.095573 1.085550 0.000000 10 H 2.147106 2.483517 1.081921 1.811250 0.000000 11 C 3.054832 3.898257 2.893223 2.884099 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355851 13 H 3.331951 3.994067 3.558877 3.753511 4.332498 14 C 2.716987 3.437643 2.114871 2.332780 2.569096 15 H 2.755618 3.142102 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083334 1.818744 0.000000 14 C 1.381750 2.149071 2.146863 0.000000 15 H 2.146857 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493961 3.083607 1.082789 1.818775 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): 4.3991586 3.8661884 2.4556526 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 144.0469632190 Hartrees. Integral buffers will 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186460 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=5.76D-04 Max=5.61D-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=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268487 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153949 2 H 0.137507 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016443 3 C 0.015465 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.153949 2 H 0.137507 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016443 3 C 0.015465 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469632190D+02 E-N=-2.461439058326D+02 KE=-2.102707394103D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.012 60.149 7.643 -0.012 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003395 -0.000001561 -0.000002651 2 1 -0.000000299 -0.000000121 0.000000476 3 6 0.000006116 0.000006230 0.000001064 4 1 -0.000004525 0.000000968 0.000001062 5 1 0.000003164 0.000000465 -0.000003924 6 6 -0.000003737 0.000005513 -0.000006674 7 1 0.000000226 0.000000380 -0.000000965 8 6 0.000001800 0.000000428 0.000004112 9 1 -0.000000259 -0.000000006 0.000002894 10 1 0.000004578 0.000001497 -0.000000156 11 6 -0.000006383 0.000004876 0.000007525 12 1 -0.000001875 -0.000002694 0.000002157 13 1 -0.000003534 -0.000000158 0.000000244 14 6 0.000008050 -0.000013155 -0.000007617 15 1 -0.000003032 -0.000002018 0.000002147 16 1 0.000003107 -0.000000645 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013155 RMS 0.000003984 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 -1.230909 0.713137 -0.278529 2 1 0 -1.812684 1.222857 -1.046518 3 6 0 -0.368186 1.415511 0.518611 4 1 0 -0.240800 2.484068 0.408776 5 1 0 -0.022730 1.036178 1.475672 6 6 0 -1.233036 -0.709657 -0.278610 7 1 0 -1.816379 -1.217539 -1.046631 8 6 0 -0.372421 -1.414722 0.518406 9 1 0 -0.025687 -1.036562 1.475453 10 1 0 -0.248251 -2.483635 0.408382 11 6 0 1.500218 0.681583 -0.256305 12 1 0 2.002178 1.247051 0.519243 13 1 0 1.311197 1.243977 -1.163148 14 6 0 1.498309 -0.685562 -0.256156 15 1 0 1.307765 -1.247613 -1.162890 16 1 0 1.998492 -1.252251 0.519632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089992 0.000000 3 C 1.368595 2.138532 0.000000 4 H 2.142172 2.485830 1.081715 0.000000 5 H 2.154361 3.098423 1.085909 1.811687 0.000000 6 C 1.422796 2.158769 2.428963 3.414222 2.755047 7 H 2.158765 2.440399 3.388244 4.278148 3.828632 8 C 2.428969 3.388240 2.830235 3.902551 2.654345 9 H 2.755079 3.828664 2.654338 3.684957 2.072742 10 H 3.414208 4.278116 3.902547 4.967709 3.684976 11 C 2.731399 3.448584 2.151761 2.592765 2.333420 12 H 3.372588 4.123756 2.376342 2.563858 2.249328 13 H 2.743473 3.126129 2.382869 2.533272 2.964104 14 C 3.066837 3.902488 2.915231 3.676030 2.877008 15 H 3.327386 3.981704 3.567700 4.335162 3.734692 16 H 3.863786 4.806667 3.566247 4.357385 3.199415 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 C 1.368580 2.138513 0.000000 9 H 2.154366 3.098425 1.085894 0.000000 10 H 2.142139 2.485777 1.081712 1.811683 0.000000 11 C 3.067038 3.902703 2.915724 2.877393 3.676624 12 H 3.864179 4.807030 3.567037 3.200228 4.358296 13 H 3.327493 3.981755 3.568035 3.735014 4.335514 14 C 2.731543 3.448913 2.152034 2.333288 2.593289 15 H 2.743540 3.126451 2.382794 2.963695 2.533344 16 H 3.372591 4.124030 2.376473 2.248869 2.564476 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.083687 1.818764 0.000000 14 C 1.367147 2.142457 2.140272 0.000000 15 H 2.140264 3.087900 2.491592 1.083685 0.000000 16 H 2.142445 2.499305 3.087924 1.083128 1.818792 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): 4.3833680 3.8275300 2.4374113 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 143.9257566064 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.049994 -0.000071 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878674683 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.86D-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=4.49D-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 0.000147076 0.002561805 0.000619672 2 1 0.000233463 -0.000163833 -0.000292762 3 6 -0.010075411 0.003826913 0.003826518 4 1 -0.000426085 0.000213570 0.000281204 5 1 0.000499950 -0.000064180 -0.000623728 6 6 0.000138448 -0.002558890 0.000615138 7 1 0.000234096 0.000163405 -0.000293975 8 6 -0.010087029 -0.003793211 0.003825794 9 1 0.000497107 0.000062993 -0.000617504 10 1 -0.000418513 -0.000210455 0.000280329 11 6 0.010440085 -0.002417912 -0.004156356 12 1 -0.000456970 0.000019117 0.000060959 13 1 -0.000365304 0.000022307 0.000290206 14 6 0.010456388 0.002382360 -0.004167220 15 1 -0.000365591 -0.000023232 0.000292641 16 1 -0.000451710 -0.000020756 0.000059082 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456388 RMS 0.003363581 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 = 0.000023864 at pt 19 Maximum DWI gradient std dev = 0.034079075 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 -1.230340 0.717780 -0.277150 2 1 0 -1.808913 1.220269 -1.052522 3 6 0 -0.385336 1.421621 0.524340 4 1 0 -0.250252 2.488861 0.414502 5 1 0 -0.012456 1.034178 1.467389 6 6 0 -1.232476 -0.714297 -0.277241 7 1 0 -1.812570 -1.214954 -1.052666 8 6 0 -0.389582 -1.420766 0.524140 9 1 0 -0.015485 -1.034584 1.467216 10 1 0 -0.257589 -2.488367 0.414086 11 6 0 1.517517 0.676521 -0.263171 12 1 0 1.995593 1.249109 0.521881 13 1 0 1.304464 1.246055 -1.159953 14 6 0 1.515645 -0.680569 -0.263038 15 1 0 1.301029 -1.249702 -1.159697 16 1 0 1.991981 -1.254322 0.522211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 C 1.360812 2.133918 0.000000 4 H 2.139085 2.488154 1.081348 0.000000 5 H 2.150991 3.100296 1.085584 1.811414 0.000000 6 C 1.432078 2.162380 2.433582 3.421037 2.754876 7 H 2.162378 2.435226 3.387546 4.279213 3.827490 8 C 2.433581 3.387541 2.842390 3.913645 2.656819 9 H 2.754898 3.827509 2.656830 3.684832 2.068764 10 H 3.421027 4.279197 3.913627 4.977234 3.684815 11 C 2.748202 3.461774 2.190022 2.620845 2.337429 12 H 3.365621 4.117505 2.387172 2.567555 2.229897 13 H 2.735625 3.115336 2.392298 2.537837 2.946539 14 C 3.081559 3.910135 2.941580 3.690900 2.875731 15 H 3.325312 3.972906 3.579912 4.342975 3.720609 16 H 3.861543 4.801061 3.579429 4.364703 3.185650 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 C 1.360802 2.133910 0.000000 9 H 2.150995 3.100299 1.085577 0.000000 10 H 2.139080 2.488153 1.081345 1.811403 0.000000 11 C 3.081726 3.910301 2.942022 2.876145 3.691367 12 H 3.861863 4.801345 3.580125 3.186431 4.365453 13 H 3.325391 3.972905 3.580209 3.720967 4.343215 14 C 2.748364 3.462093 2.190303 2.337405 2.621257 15 H 2.735697 3.115632 2.392224 2.946210 2.537790 16 H 3.365691 4.117814 2.387373 2.229628 2.568098 11 12 13 14 15 11 C 0.000000 12 H 1.082923 0.000000 13 H 1.083503 1.818306 0.000000 14 C 1.357091 2.137781 2.135634 0.000000 15 H 2.135640 3.090984 2.495759 1.083498 0.000000 16 H 2.137778 2.503434 3.090993 1.082915 1.818310 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): 4.3606212 3.7813608 2.4150183 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 143.7314669170 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000352 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544995645 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-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 0.000040536 0.003473041 0.000855441 2 1 0.000276203 -0.000219173 -0.000430120 3 6 -0.015316482 0.005909844 0.005792325 4 1 -0.000833610 0.000404350 0.000505982 5 1 0.000632957 -0.000051286 -0.000722427 6 6 0.000033370 -0.003472733 0.000851723 7 1 0.000277897 0.000218517 -0.000430767 8 6 -0.015325541 -0.005861830 0.005788297 9 1 0.000632522 0.000050433 -0.000721277 10 1 -0.000833919 -0.000401378 0.000505931 11 6 0.016015979 -0.003406606 -0.006362862 12 1 -0.000434768 0.000088496 0.000080121 13 1 -0.000379228 0.000085131 0.000286095 14 6 0.016026542 0.003355223 -0.006363752 15 1 -0.000379550 -0.000084081 0.000286003 16 1 -0.000432908 -0.000087949 0.000079289 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026542 RMS 0.005111597 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 = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020783861 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 = 0.52231 # 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 -1.230317 0.721563 -0.276182 2 1 0 -1.805906 1.217692 -1.058116 3 6 0 -0.402294 1.428131 0.530577 4 1 0 -0.262534 2.494508 0.421587 5 1 0 -0.004613 1.033530 1.460125 6 6 0 -1.232461 -0.718079 -0.276276 7 1 0 -1.809545 -1.212384 -1.058266 8 6 0 -0.406549 -1.427224 0.530373 9 1 0 -0.007645 -1.033952 1.459955 10 1 0 -0.269882 -2.493977 0.421172 11 6 0 1.535234 0.672663 -0.270191 12 1 0 1.991760 1.250920 0.523242 13 1 0 1.300456 1.247846 -1.157695 14 6 0 1.533371 -0.676767 -0.270058 15 1 0 1.297014 -1.251482 -1.157441 16 1 0 1.988163 -1.256125 0.523561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090352 0.000000 3 C 1.354888 2.130342 0.000000 4 H 2.137012 2.490337 1.081005 0.000000 5 H 2.148124 3.101630 1.085320 1.810951 0.000000 6 C 1.439643 2.165022 2.438526 3.427607 2.755147 7 H 2.165020 2.430079 3.387787 4.280685 3.826775 8 C 2.438526 3.387783 2.855358 3.925883 2.661071 9 H 2.755164 3.826790 2.661079 3.686897 2.067484 10 H 3.427598 4.280671 3.925867 4.988490 3.686881 11 C 2.765990 3.475787 2.228447 2.651348 2.344216 12 H 3.361708 4.113887 2.400615 2.576565 2.215967 13 H 2.731089 3.108104 2.404604 2.547791 2.932937 14 C 3.097311 3.919284 2.969581 3.709533 2.878201 15 H 3.325195 3.966711 3.594075 4.354074 3.710413 16 H 3.861275 4.797544 3.594379 4.375304 3.176606 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.354880 2.130336 0.000000 9 H 2.148127 3.101632 1.085316 0.000000 10 H 2.137008 2.490337 1.081002 1.810942 0.000000 11 C 3.097473 3.919441 2.970008 2.878614 3.709992 12 H 3.861579 4.797808 3.595051 3.177371 4.376037 13 H 3.325271 3.966702 3.594362 3.710771 4.354310 14 C 2.766148 3.476097 2.228713 2.344196 2.651749 15 H 2.731156 3.108387 2.404522 2.932612 2.547739 16 H 3.361793 4.114204 2.400825 2.215726 2.577116 11 12 13 14 15 11 C 0.000000 12 H 1.082744 0.000000 13 H 1.083337 1.817543 0.000000 14 C 1.349432 2.134344 2.132202 0.000000 15 H 2.132205 3.093442 2.499331 1.083333 0.000000 16 H 2.134341 2.507048 3.093450 1.082738 1.817546 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): 4.3352559 3.7317242 2.3908325 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 143.4978676387 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581726126 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000416616 0.003233221 0.000646176 2 1 0.000229133 -0.000234714 -0.000448002 3 6 -0.017281295 0.007028722 0.006929938 4 1 -0.001225916 0.000540865 0.000697808 5 1 0.000504925 0.000055679 -0.000664040 6 6 -0.000422819 -0.003231659 0.000642740 7 1 0.000230608 0.000234116 -0.000448525 8 6 -0.017292133 -0.006975454 0.006924964 9 1 0.000504440 -0.000056611 -0.000663906 10 1 -0.001227062 -0.000537210 0.000697976 11 6 0.018578471 -0.002873804 -0.007355599 12 1 -0.000205067 0.000099219 -0.000001971 13 1 -0.000178763 0.000094603 0.000199840 14 6 0.018585129 0.002816307 -0.007354445 15 1 -0.000179279 -0.000094288 0.000199835 16 1 -0.000203756 -0.000098992 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585129 RMS 0.005837333 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 = 0.000010754 at pt 45 Maximum DWI gradient std dev = 0.011160365 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # 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 -1.230780 0.724559 -0.275564 2 1 0 -1.803806 1.215200 -1.063121 3 6 0 -0.418987 1.434899 0.537179 4 1 0 -0.278031 2.500983 0.430075 5 1 0 0.000525 1.034406 1.454207 6 6 0 -1.232930 -0.721073 -0.275662 7 1 0 -1.807429 -1.209898 -1.063277 8 6 0 -0.423252 -1.433940 0.536970 9 1 0 -0.002512 -1.034838 1.454037 10 1 0 -0.285395 -2.500406 0.429662 11 6 0 1.553226 0.669900 -0.277296 12 1 0 1.991095 1.252450 0.523208 13 1 0 1.299495 1.249345 -1.156546 14 6 0 1.551369 -0.674059 -0.277161 15 1 0 1.296046 -1.252981 -1.156291 16 1 0 1.987508 -1.257656 0.523518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090565 0.000000 3 C 1.350608 2.127663 0.000000 4 H 2.135729 2.492160 1.080683 0.000000 5 H 2.145746 3.102456 1.085046 1.810328 0.000000 6 C 1.445634 2.166828 2.443651 3.433881 2.756005 7 H 2.166827 2.425100 3.388832 4.282498 3.826660 8 C 2.443651 3.388829 2.868842 3.939052 2.667142 9 H 2.756019 3.826671 2.667148 3.691400 2.069247 10 H 3.433874 4.282487 3.939039 5.001394 3.691387 11 C 2.784542 3.490635 2.266763 2.684537 2.354113 12 H 3.361128 4.113283 2.417018 2.591609 2.208318 13 H 2.730168 3.104894 2.419982 2.563698 2.923962 14 C 3.113918 3.929914 2.998858 3.731993 2.884719 15 H 3.327340 3.963544 3.610246 4.368812 3.704756 16 H 3.863300 4.796510 3.611268 4.389620 3.172986 6 7 8 9 10 6 C 0.000000 7 H 1.090567 0.000000 8 C 1.350602 2.127659 0.000000 9 H 2.145748 3.102457 1.085042 0.000000 10 H 2.135727 2.492161 1.080680 1.810319 0.000000 11 C 3.114076 3.930065 2.999273 2.885128 3.732446 12 H 3.863589 4.796757 3.611918 3.173735 4.390339 13 H 3.327413 3.963528 3.610522 3.705112 4.369046 14 C 2.784696 3.490935 2.267015 2.354093 2.684929 15 H 2.730229 3.105168 2.419889 2.923637 2.563643 16 H 3.361225 4.113606 2.417235 2.208098 2.592166 11 12 13 14 15 11 C 0.000000 12 H 1.082544 0.000000 13 H 1.083151 1.816561 0.000000 14 C 1.343960 2.131991 2.129845 0.000000 15 H 2.129846 3.095319 2.502329 1.083148 0.000000 16 H 2.131989 2.510109 3.095324 1.082539 1.816563 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): 4.3079044 3.6792157 2.3651773 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 143.2275883349 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103399230384 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 -0.000805169 0.002656085 0.000423822 2 1 0.000154569 -0.000227897 -0.000407774 3 6 -0.017512456 0.007313184 0.007300214 4 1 -0.001537834 0.000617932 0.000828178 5 1 0.000294052 0.000180718 -0.000528461 6 6 -0.000809593 -0.002653567 0.000420823 7 1 0.000155877 0.000227475 -0.000408156 8 6 -0.017524059 -0.007259890 0.007294591 9 1 0.000293520 -0.000181131 -0.000528503 10 1 -0.001539458 -0.000613473 0.000828354 11 6 0.019257822 -0.002118136 -0.007595143 12 1 0.000077657 0.000093267 -0.000105305 13 1 0.000077879 0.000087080 0.000088183 14 6 0.019261170 0.002059601 -0.007593242 15 1 0.000077363 -0.000087504 0.000088278 16 1 0.000078661 -0.000093742 -0.000105860 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261170 RMS 0.005979824 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658852 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # 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 -1.231595 0.726920 -0.275167 2 1 0 -1.802533 1.212806 -1.067498 3 6 0 -0.435405 1.441702 0.543945 4 1 0 -0.296527 2.508058 0.439720 5 1 0 0.003147 1.036720 1.449691 6 6 0 -1.233748 -0.723432 -0.275267 7 1 0 -1.806143 -1.207507 -1.067658 8 6 0 -0.439681 -1.440694 0.543731 9 1 0 0.000104 -1.037155 1.449519 10 1 0 -0.303910 -2.507427 0.439309 11 6 0 1.571334 0.667926 -0.284416 12 1 0 1.993425 1.253741 0.521887 13 1 0 1.301408 1.250591 -1.156458 14 6 0 1.569480 -0.672139 -0.284279 15 1 0 1.297952 -1.254235 -1.156201 16 1 0 1.989848 -1.258955 0.522191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090800 0.000000 3 C 1.347507 2.125601 0.000000 4 H 2.134916 2.493479 1.080400 0.000000 5 H 2.143757 3.102857 1.084764 1.809608 0.000000 6 C 1.450354 2.167986 2.448728 3.439784 2.757449 7 H 2.167984 2.420315 3.390353 4.284454 3.827156 8 C 2.448728 3.390351 2.882399 3.952714 2.674778 9 H 2.757460 3.827166 2.674783 3.698137 2.073877 10 H 3.439779 4.284445 3.952703 5.015490 3.698126 11 C 2.803565 3.506150 2.304759 2.720177 2.366928 12 H 3.363568 4.115473 2.436192 2.612267 2.206610 13 H 2.732582 3.105445 2.438116 2.585034 2.919458 14 C 3.131049 3.941690 3.028836 3.757633 2.894867 15 H 3.331637 3.963226 3.628099 4.386818 3.703467 16 H 3.867450 4.797798 3.629859 4.407346 3.174487 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 C 1.347503 2.125598 0.000000 9 H 2.143759 3.102858 1.084761 0.000000 10 H 2.134914 2.493480 1.080397 1.809599 0.000000 11 C 3.131206 3.941835 3.029238 2.895272 3.758083 12 H 3.867728 4.798032 3.630491 3.175222 4.408056 13 H 3.331708 3.963206 3.628366 3.703821 4.387051 14 C 2.803712 3.506441 2.304996 2.366904 2.720561 15 H 2.732637 3.105709 2.438013 2.919129 2.584977 16 H 3.363673 4.115800 2.436412 2.206403 2.612829 11 12 13 14 15 11 C 0.000000 12 H 1.082342 0.000000 13 H 1.082966 1.815417 0.000000 14 C 1.340066 2.130410 2.128250 0.000000 15 H 2.128250 3.096709 2.504828 1.082964 0.000000 16 H 2.130408 2.512699 3.096713 1.082338 1.815418 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): 4.2797534 3.6249215 2.3386465 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 142.9306396447 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100219039224 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=2.41D-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 -0.001062221 0.002059639 0.000277020 2 1 0.000081982 -0.000211591 -0.000345573 3 6 -0.016860922 0.007067777 0.007170578 4 1 -0.001749989 0.000641530 0.000895864 5 1 0.000088124 0.000289095 -0.000377886 6 6 -0.001065005 -0.002056483 0.000274429 7 1 0.000083122 0.000211352 -0.000345855 8 6 -0.016872418 -0.007016895 0.007165009 9 1 0.000087446 -0.000289002 -0.000378037 10 1 -0.001751746 -0.000636488 0.000895979 11 6 0.018869369 -0.001476102 -0.007405445 12 1 0.000331055 0.000081339 -0.000196695 13 1 0.000309594 0.000073758 -0.000014553 14 6 0.018870670 0.001419381 -0.007403376 15 1 0.000309113 -0.000074853 -0.000014398 16 1 0.000331826 -0.000082459 -0.000197062 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870670 RMS 0.005805307 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= -0.0001504824 Current lowest Hessian eigenvalue = 0.0000209932 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492622 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 = 1.30593 # 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 -1.232668 0.728781 -0.274888 2 1 0 -1.801975 1.210504 -1.071271 3 6 0 -0.451559 1.448388 0.550738 4 1 0 -0.317660 2.515500 0.450236 5 1 0 0.003580 1.040302 1.446504 6 6 0 -1.234824 -0.725291 -0.274991 7 1 0 -1.805572 -1.205208 -1.071433 8 6 0 -0.455847 -1.447331 0.550518 9 1 0 0.000529 -1.040735 1.446330 10 1 0 -0.325064 -2.514809 0.449826 11 6 0 1.589467 0.666501 -0.291506 12 1 0 1.998429 1.254835 0.519452 13 1 0 1.305853 1.251622 -1.157320 14 6 0 1.587614 -0.670769 -0.291367 15 1 0 1.302392 -1.255282 -1.157062 16 1 0 1.994859 -1.260065 0.519752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091051 0.000000 3 C 1.345222 2.123940 0.000000 4 H 2.134339 2.494230 1.080165 0.000000 5 H 2.142089 3.102932 1.084474 1.808854 0.000000 6 C 1.454074 2.168646 2.453612 3.445267 2.759440 7 H 2.168644 2.415715 3.392103 4.286376 3.828231 8 C 2.453612 3.392101 2.895723 3.966507 2.683689 9 H 2.759449 3.828239 2.683693 3.706785 2.081040 10 H 3.445262 4.286369 3.966499 5.030314 3.706776 11 C 2.822871 3.522194 2.342330 2.757918 2.382319 12 H 3.368634 4.120126 2.457821 2.637866 2.210175 13 H 2.737907 3.109291 2.458593 2.611018 2.918984 14 C 3.148492 3.954333 3.059117 3.785809 2.908113 15 H 3.337853 3.965420 3.647294 4.407581 3.706099 16 H 3.873486 4.801147 3.649882 4.428032 3.180527 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345219 2.123937 0.000000 9 H 2.142090 3.102932 1.084471 0.000000 10 H 2.134338 2.494231 1.080163 1.808846 0.000000 11 C 3.148646 3.954475 3.059509 2.908514 3.786256 12 H 3.873753 4.801370 3.650498 3.181249 4.428734 13 H 3.337923 3.965395 3.647554 3.706450 4.407813 14 C 2.823012 3.522477 2.342552 2.382290 2.758295 15 H 2.737956 3.109547 2.458478 2.918651 2.610959 16 H 3.368747 4.120456 2.458043 2.209978 2.638431 11 12 13 14 15 11 C 0.000000 12 H 1.082146 0.000000 13 H 1.082792 1.814177 0.000000 14 C 1.337271 2.129353 2.127170 0.000000 15 H 2.127169 3.097717 2.506907 1.082790 0.000000 16 H 2.129351 2.514902 3.097720 1.082143 1.814177 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): 4.2516704 3.5696664 2.3116780 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 142.6155944625 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971586688468E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208936 0.001552112 0.000206205 2 1 0.000022814 -0.000192189 -0.000281273 3 6 -0.015784770 0.006528730 0.006754104 4 1 -0.001863082 0.000623752 0.000909636 5 1 -0.000077378 0.000367118 -0.000242528 6 6 -0.001210460 -0.001548594 0.000203982 7 1 0.000023803 0.000192106 -0.000281487 8 6 -0.015795629 -0.006481422 0.006748954 9 1 -0.000078194 -0.000366622 -0.000242738 10 1 -0.001864776 -0.000618379 0.000909673 11 6 0.017909299 -0.001012044 -0.006985313 12 1 0.000524441 0.000068511 -0.000262839 13 1 0.000484359 0.000059826 -0.000095058 14 6 0.017909542 0.000958638 -0.006983374 15 1 0.000483927 -0.000061418 -0.000094871 16 1 0.000525040 -0.000070127 -0.000263073 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909542 RMS 0.005466714 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119039 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 = 1.56719 # 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 -1.233944 0.730252 -0.274658 2 1 0 -1.802012 1.208285 -1.074503 3 6 0 -0.467476 1.454862 0.557473 4 1 0 -0.340991 2.523091 0.461338 5 1 0 0.002191 1.044946 1.444503 6 6 0 -1.236101 -0.726758 -0.274763 7 1 0 -1.805599 -1.202988 -1.074668 8 6 0 -0.471774 -1.453757 0.557249 9 1 0 -0.000871 -1.045372 1.444326 10 1 0 -0.348415 -2.522334 0.460928 11 6 0 1.607581 0.665450 -0.298540 12 1 0 2.005730 1.255766 0.516103 13 1 0 1.312425 1.252478 -1.158992 14 6 0 1.605728 -0.669772 -0.298399 15 1 0 1.308958 -1.256159 -1.158731 16 1 0 2.002166 -1.261018 0.516401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091315 0.000000 3 C 1.343493 2.122530 0.000000 4 H 2.133853 2.494416 1.079979 0.000000 5 H 2.140695 3.102776 1.084176 1.808120 0.000000 6 C 1.457012 2.168923 2.458224 3.450303 2.761915 7 H 2.168922 2.411275 3.393910 4.288130 3.829821 8 C 2.458225 3.393908 2.908622 3.980154 2.693581 9 H 2.761923 3.829828 2.693584 3.716972 2.090320 10 H 3.450299 4.288124 3.980148 5.045431 3.716965 11 C 2.842364 3.538660 2.379452 2.797351 2.399894 12 H 3.375938 4.126886 2.481552 2.667623 2.218229 13 H 2.745680 3.115897 2.480980 2.640779 2.921980 14 C 3.166129 3.967636 3.089460 3.815926 2.923918 15 H 3.345708 3.969724 3.667521 4.430540 3.712082 16 H 3.881152 4.806267 3.671079 4.451168 3.190415 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343491 2.122528 0.000000 9 H 2.140696 3.102776 1.084175 0.000000 10 H 2.133852 2.494417 1.079978 1.808114 0.000000 11 C 3.166281 3.967774 3.089843 2.924314 3.816370 12 H 3.881410 4.806480 3.671680 3.191125 4.451863 13 H 3.345776 3.969697 3.667772 3.712428 4.430771 14 C 2.842499 3.538935 2.379660 2.399860 2.797720 15 H 2.745723 3.116144 2.480855 2.921642 2.640716 16 H 3.376056 4.127220 2.481773 2.218041 2.668188 11 12 13 14 15 11 C 0.000000 12 H 1.081961 0.000000 13 H 1.082633 1.812906 0.000000 14 C 1.335224 2.128642 2.126427 0.000000 15 H 2.126426 3.098440 2.508638 1.082633 0.000000 16 H 2.128640 2.516787 3.098442 1.081958 1.812906 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): 4.2242336 3.5140245 2.2845670 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 142.2891120280 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942801852935E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.001285008 0.001150973 0.000186574 2 1 -0.000020582 -0.000172539 -0.000224094 3 6 -0.014524732 0.005856060 0.006197589 4 1 -0.001889348 0.000577518 0.000882395 5 1 -0.000196267 0.000413205 -0.000133283 6 6 -0.001285647 -0.001147271 0.000184675 7 1 -0.000019725 0.000172574 -0.000224259 8 6 -0.014534674 -0.005812804 0.006193020 9 1 -0.000197181 -0.000412428 -0.000133520 10 1 -0.001890873 -0.000572043 0.000882365 11 6 0.016668794 -0.000694433 -0.006452779 12 1 0.000654951 0.000056469 -0.000302680 13 1 0.000598315 0.000047163 -0.000151140 14 6 0.016668614 0.000645041 -0.006451092 15 1 0.000597939 -0.000049068 -0.000150943 16 1 0.000655425 -0.000058415 -0.000302826 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668794 RMS 0.005051239 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252448 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 = 1.82848 # 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 -1.235400 0.731418 -0.274430 2 1 0 -1.802533 1.206133 -1.077280 3 6 0 -0.483185 1.461068 0.564108 4 1 0 -0.366054 2.530646 0.472774 5 1 0 -0.000696 1.050436 1.443524 6 6 0 -1.237558 -0.727919 -0.274537 7 1 0 -1.806108 -1.200835 -1.077447 8 6 0 -0.487494 -1.459917 0.563879 9 1 0 -0.003769 -1.050852 1.443344 10 1 0 -0.373498 -2.529816 0.472364 11 6 0 1.625669 0.664658 -0.305506 12 1 0 2.014976 1.256562 0.512026 13 1 0 1.320733 1.253186 -1.161333 14 6 0 1.623817 -0.669033 -0.305364 15 1 0 1.317261 -1.256894 -1.161070 16 1 0 2.011417 -1.261841 0.512322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 C 1.342148 2.121279 0.000000 4 H 2.133377 2.494087 1.079842 0.000000 5 H 2.139540 3.102468 1.083875 1.807446 0.000000 6 C 1.459339 2.168906 2.462533 3.454886 2.764798 7 H 2.168904 2.406971 3.395667 4.289626 3.831844 8 C 2.462533 3.395666 2.920988 3.993449 2.704185 9 H 2.764805 3.831850 2.704188 3.728321 2.101290 10 H 3.454884 4.289621 3.993445 5.060468 3.728316 11 C 2.862016 3.555474 2.416147 2.838061 2.419296 12 H 3.385148 4.135433 2.507059 2.700765 2.230046 13 H 2.755477 3.124751 2.504892 2.673473 2.927894 14 C 3.183919 3.981454 3.119739 3.847471 2.941806 15 H 3.354935 3.975756 3.688518 4.455160 3.720846 16 H 3.890228 4.812893 3.693231 4.476258 3.203492 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342146 2.121277 0.000000 9 H 2.139540 3.102468 1.083874 0.000000 10 H 2.133376 2.494088 1.079841 1.807440 0.000000 11 C 3.184069 3.981589 3.120113 2.942196 3.847911 12 H 3.890478 4.813097 3.693819 3.204191 4.476945 13 H 3.355002 3.975726 3.688763 3.721188 4.455389 14 C 2.862147 3.555743 2.416343 2.419256 2.838422 15 H 2.755513 3.124991 2.504757 2.927550 2.673407 16 H 3.385271 4.135769 2.507280 2.229865 2.701329 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 1.082493 1.811661 0.000000 14 C 1.333692 2.128156 2.125905 0.000000 15 H 2.125904 3.098954 2.510082 1.082493 0.000000 16 H 2.128154 2.518405 3.098956 1.081787 1.811662 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): 4.1977951 3.4583576 2.2574932 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 141.9559421196 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000445 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916148009685E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=2.53D-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 -0.001322023 0.000845064 0.000195537 2 1 -0.000049710 -0.000153698 -0.000177043 3 6 -0.013208773 0.005145647 0.005589827 4 1 -0.001845631 0.000514181 0.000827001 5 1 -0.000274944 0.000431234 -0.000050616 6 6 -0.001322095 -0.000841272 0.000193924 7 1 -0.000048966 0.000153818 -0.000177175 8 6 -0.013217675 -0.005106520 0.005585886 9 1 -0.000275908 -0.000430276 -0.000050852 10 1 -0.001846931 -0.000508837 0.000826913 11 6 0.015314825 -0.000479811 -0.005876315 12 1 0.000731540 0.000045601 -0.000320534 13 1 0.000660055 0.000036312 -0.000185607 14 6 0.015314569 0.000434664 -0.005874912 15 1 0.000659742 -0.000038373 -0.000185409 16 1 0.000731927 -0.000047732 -0.000320626 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314825 RMS 0.004608176 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 = 0.002727388 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # 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 -1.237036 0.732344 -0.274172 2 1 0 -1.803437 1.204041 -1.079688 3 6 0 -0.498717 1.466979 0.570622 4 1 0 -0.392398 2.538009 0.484331 5 1 0 -0.004827 1.056569 1.443417 6 6 0 -1.239194 -0.728840 -0.274281 7 1 0 -1.807003 -1.198741 -1.079857 8 6 0 -0.503036 -1.465781 0.570388 9 1 0 -0.007914 -1.056971 1.443234 10 1 0 -0.399860 -2.537103 0.483919 11 6 0 1.643747 0.664045 -0.312402 12 1 0 2.025872 1.257238 0.507376 13 1 0 1.330444 1.253773 -1.164217 14 6 0 1.641895 -0.668474 -0.312258 15 1 0 1.326967 -1.257511 -1.163952 16 1 0 2.022319 -1.262548 0.507670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091863 0.000000 3 C 1.341075 2.120131 0.000000 4 H 2.132877 2.493322 1.079748 0.000000 5 H 2.138592 3.102065 1.083575 1.806854 0.000000 6 C 1.461185 2.168659 2.466534 3.459025 2.768002 7 H 2.168658 2.402785 3.397316 4.290814 3.834211 8 C 2.466534 3.397315 2.932764 4.006243 2.715262 9 H 2.768008 3.834216 2.715264 3.740481 2.113542 10 H 3.459024 4.290811 4.006241 5.075117 3.740477 11 C 2.881846 3.572591 2.452466 2.879654 2.440241 12 H 3.396012 4.145505 2.534077 2.736592 2.245035 13 H 2.766951 3.135415 2.530011 2.708349 2.936256 14 C 3.201872 3.995695 3.149898 3.880004 2.961396 15 H 3.365314 3.983186 3.710083 4.480962 3.731892 16 H 3.900547 4.820807 3.716168 4.502848 3.219200 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.138592 3.102065 1.083574 0.000000 10 H 2.132876 2.493323 1.079747 1.806848 0.000000 11 C 3.202020 3.995828 3.150264 2.961780 3.880440 12 H 3.900789 4.821004 3.716744 3.219888 4.503527 13 H 3.365380 3.983154 3.710321 3.732230 4.481188 14 C 2.881972 3.572855 2.452651 2.440195 2.880007 15 H 2.766982 3.135649 2.529867 2.935906 2.708278 16 H 3.396139 4.145844 2.534296 2.244859 2.737153 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.082371 1.810485 0.000000 14 C 1.332521 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511286 1.082371 0.000000 16 H 2.127815 2.519789 3.099318 1.081632 1.810486 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): 4.1725584 3.4028738 2.2305564 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 141.6193142165 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891757286689E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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= 25 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 -0.001340160 0.000616637 0.000217776 2 1 -0.000067339 -0.000135942 -0.000140048 3 6 -0.011905210 0.004449817 0.004980346 4 1 -0.001749298 0.000442812 0.000754293 5 1 -0.000323227 0.000426791 0.000009489 6 6 -0.001339888 -0.000612803 0.000216415 7 1 -0.000066694 0.000136115 -0.000140157 8 6 -0.011913035 -0.004414729 0.004977003 9 1 -0.000324197 -0.000425734 0.000009265 10 1 -0.001750359 -0.000437739 0.000754169 11 6 0.013941766 -0.000334040 -0.005295035 12 1 0.000766311 0.000035978 -0.000321999 13 1 0.000681669 0.000027328 -0.000202875 14 6 0.013941604 0.000293124 -0.005293899 15 1 0.000681417 -0.000029430 -0.000202689 16 1 0.000766640 -0.000038185 -0.000322056 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941766 RMS 0.004165003 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 = 0.002442620 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 = 2.35108 # 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 -1.238869 0.733081 -0.273864 2 1 0 -1.804645 1.202004 -1.081812 3 6 0 -0.514098 1.472577 0.577009 4 1 0 -0.419591 2.545056 0.495833 5 1 0 -0.010032 1.063154 1.444063 6 6 0 -1.241027 -0.729572 -0.273974 7 1 0 -1.808201 -1.196701 -1.081982 8 6 0 -0.518427 -1.471335 0.576771 9 1 0 -0.013134 -1.063539 1.443877 10 1 0 -0.427070 -2.544072 0.495418 11 6 0 1.661844 0.663562 -0.319229 12 1 0 2.038194 1.257807 0.502274 13 1 0 1.341291 1.254258 -1.167535 14 6 0 1.659992 -0.668044 -0.319083 15 1 0 1.337811 -1.258029 -1.167267 16 1 0 2.034645 -1.263152 0.502567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092141 0.000000 3 C 1.340199 2.119058 0.000000 4 H 2.132347 2.492213 1.079690 0.000000 5 H 2.137818 3.101606 1.083279 1.806353 0.000000 6 C 1.462654 2.168237 2.470235 3.462737 2.771438 7 H 2.168237 2.398708 3.398824 4.291676 3.836830 8 C 2.470236 3.398823 2.943915 4.018421 2.726591 9 H 2.771444 3.836835 2.726593 3.753125 2.126696 10 H 3.462736 4.291673 4.018420 5.089133 3.753123 11 C 2.901900 3.589986 2.488468 2.921765 2.462528 12 H 3.408353 4.156904 2.562402 2.774483 2.262760 13 H 2.779838 3.147538 2.556084 2.744751 2.946700 14 C 3.220029 4.010305 3.179922 3.913152 2.982400 15 H 3.376679 3.991753 3.732060 4.507528 3.744812 16 H 3.911993 4.829845 3.739766 4.530537 3.237101 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119057 0.000000 9 H 2.137819 3.101606 1.083278 0.000000 10 H 2.132346 2.492212 1.079689 1.806348 0.000000 11 C 3.220175 4.010434 3.180280 2.982779 3.913582 12 H 3.912227 4.830034 3.740330 3.237778 4.531209 13 H 3.376744 3.991719 3.732293 3.745147 4.507751 14 C 2.902022 3.590244 2.488642 2.462478 2.922109 15 H 2.779864 3.147765 2.555932 2.946345 2.744673 16 H 3.408482 4.157244 2.562621 2.262589 2.775040 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082266 1.809406 0.000000 14 C 1.331607 2.127572 2.125249 0.000000 15 H 2.125248 3.099570 2.512289 1.082266 0.000000 16 H 2.127571 2.520961 3.099570 1.081494 1.809406 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): 4.1486405 3.3476778 2.2038053 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 141.2813565799 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869651526384E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 -0.001350755 0.000448506 0.000243888 2 1 -0.000076293 -0.000119240 -0.000111742 3 6 -0.010650179 0.003794326 0.004395160 4 1 -0.001616224 0.000370128 0.000672618 5 1 -0.000350164 0.000405515 0.000052109 6 6 -0.001350306 -0.000444630 0.000242731 7 1 -0.000075737 0.000119444 -0.000111837 8 6 -0.010656918 -0.003763098 0.004392383 9 1 -0.000351111 -0.000404416 0.000051890 10 1 -0.001617051 -0.000365429 0.000672479 11 6 0.012602195 -0.000233873 -0.004730852 12 1 0.000770517 0.000027637 -0.000312217 13 1 0.000674613 0.000020089 -0.000207287 14 6 0.012602189 0.000197030 -0.004729951 15 1 0.000674422 -0.000022151 -0.000207118 16 1 0.000770803 -0.000029840 -0.000312253 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602195 RMS 0.003736740 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 = 0.002327129 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 = 2.61239 # 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 -1.240931 0.733668 -0.273491 2 1 0 -1.806090 1.200025 -1.083725 3 6 0 -0.529348 1.477850 0.583267 4 1 0 -0.447226 2.551689 0.507135 5 1 0 -0.016212 1.070013 1.445377 6 6 0 -1.243088 -0.730154 -0.273603 7 1 0 -1.809637 -1.194717 -1.083897 8 6 0 -0.533686 -1.476562 0.583025 9 1 0 -0.019330 -1.070379 1.445187 10 1 0 -0.454720 -2.550626 0.506717 11 6 0 1.679992 0.663174 -0.325990 12 1 0 2.051773 1.258276 0.496810 13 1 0 1.353069 1.254657 -1.171196 14 6 0 1.678141 -0.667708 -0.325843 15 1 0 1.349585 -1.258464 -1.170925 16 1 0 2.048229 -1.263660 0.497102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092416 0.000000 3 C 1.339474 2.118046 0.000000 4 H 2.131794 2.490852 1.079663 0.000000 5 H 2.137188 3.101117 1.082993 1.805945 0.000000 6 C 1.463824 2.167685 2.473647 3.466041 2.775017 7 H 2.167684 2.394745 3.400175 4.292215 3.839610 8 C 2.473648 3.400174 2.954415 4.029894 2.737970 9 H 2.775022 3.839615 2.737972 3.765955 2.140394 10 H 3.466041 4.292212 4.029894 5.102321 3.765952 11 C 2.922246 3.607651 2.524209 2.964059 2.486035 12 H 3.422057 4.169483 2.591885 2.813898 2.282933 13 H 2.793947 3.160842 2.582914 2.782112 2.958965 14 C 3.238453 4.025255 3.209814 3.946588 3.004618 15 H 3.388916 4.001257 3.754329 4.534499 3.759287 16 H 3.924501 4.839890 3.763935 4.558979 3.256866 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118045 0.000000 9 H 2.137189 3.101117 1.082992 0.000000 10 H 2.131793 2.490851 1.079662 1.805941 0.000000 11 C 3.238596 4.025381 3.210164 3.004991 3.947012 12 H 3.924729 4.840072 3.764488 3.257533 4.559642 13 H 3.388979 4.001220 3.754556 3.759618 4.534718 14 C 2.922363 3.607905 2.524374 2.485981 2.964394 15 H 2.793967 3.161063 2.582754 2.958606 2.782029 16 H 3.422190 4.169825 2.592103 2.282767 2.814450 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082175 1.808437 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513123 1.082175 0.000000 16 H 2.127385 2.521939 3.099740 1.081371 1.808437 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): 4.1261138 3.2928093 2.1772591 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 140.9434517045 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849782687537E-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=1.58D-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 -0.001359136 0.000325996 0.000268289 2 1 -0.000079126 -0.000103471 -0.000090464 3 6 -0.009462336 0.003190173 0.003847220 4 1 -0.001460041 0.000300787 0.000588058 5 1 -0.000362604 0.000372347 0.000081783 6 6 -0.001358594 -0.000322113 0.000267329 7 1 -0.000078645 0.000103687 -0.000090545 8 6 -0.009468058 -0.003162517 0.003844889 9 1 -0.000363481 -0.000371230 0.000081605 10 1 -0.001460660 -0.000296550 0.000587906 11 6 0.011324817 -0.000164186 -0.004195658 12 1 0.000753213 0.000020596 -0.000295244 13 1 0.000648173 0.000014411 -0.000202550 14 6 0.011324971 0.000131186 -0.004194947 15 1 0.000648038 -0.000016379 -0.000202403 16 1 0.000753468 -0.000022736 -0.000295266 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324971 RMS 0.003331394 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 = 0.002320924 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 = 2.87370 # 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 -1.243263 0.734138 -0.273042 2 1 0 -1.807722 1.198110 -1.085493 3 6 0 -0.544479 1.482779 0.589397 4 1 0 -0.474922 2.557834 0.518116 5 1 0 -0.023324 1.076975 1.447303 6 6 0 -1.245418 -0.730617 -0.273155 7 1 0 -1.811259 -1.192799 -1.085666 8 6 0 -0.548827 -1.481448 0.589151 9 1 0 -0.026459 -1.077319 1.447110 10 1 0 -0.482429 -2.556690 0.517695 11 6 0 1.698230 0.662857 -0.332689 12 1 0 2.066490 1.258654 0.491050 13 1 0 1.365621 1.254985 -1.175122 14 6 0 1.696379 -0.667444 -0.332541 15 1 0 1.362135 -1.258830 -1.174848 16 1 0 2.062952 -1.264080 0.491342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.338866 2.117091 0.000000 4 H 2.131231 2.489330 1.079659 0.000000 5 H 2.136673 3.100613 1.082720 1.805622 0.000000 6 C 1.464756 2.167041 2.476778 3.468960 2.778647 7 H 2.167040 2.390912 3.401365 4.292454 3.842463 8 C 2.476779 3.401365 2.964230 4.040582 2.749201 9 H 2.778652 3.842467 2.749203 3.778689 2.154297 10 H 3.468960 4.292452 4.040582 5.114530 3.778687 11 C 2.942960 3.625590 2.559738 3.006227 2.510699 12 H 3.437065 4.183141 2.622416 2.854361 2.305374 13 H 2.809146 3.175118 2.610344 2.819941 2.972871 14 C 3.257217 4.040538 3.239579 3.980023 3.027907 15 H 3.401951 4.011550 3.776792 4.561560 3.775070 16 H 3.938047 4.850866 3.788607 4.587870 3.278254 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.136674 3.100613 1.082719 0.000000 10 H 2.131230 2.489329 1.079658 1.805619 0.000000 11 C 3.257357 4.040661 3.239921 3.028274 3.980441 12 H 3.938267 4.851041 3.789151 3.278911 4.588524 13 H 3.402012 4.011510 3.777013 3.775397 4.561774 14 C 2.943075 3.625841 2.559895 2.510642 3.006552 15 H 2.809162 3.175334 2.610177 2.972507 2.819851 16 H 3.437201 4.183485 2.622633 2.305213 2.854908 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807584 0.000000 14 C 1.330302 2.127238 2.124871 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522736 3.099848 1.081265 1.807585 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): 4.1050337 3.2382704 2.1509219 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 140.6065092311 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000373 0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832057548120E-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=1.59D-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 -0.001366864 0.000237331 0.000287681 2 1 -0.000077856 -0.000088540 -0.000074537 3 6 -0.008351036 0.002640814 0.003342348 4 1 -0.001292059 0.000237802 0.000504940 5 1 -0.000365074 0.000331378 0.000101981 6 6 -0.001366301 -0.000233425 0.000286873 7 1 -0.000077443 0.000088756 -0.000074610 8 6 -0.008355770 -0.002616484 0.003340422 9 1 -0.000365865 -0.000330271 0.000101829 10 1 -0.001292497 -0.000234056 0.000504789 11 6 0.010124604 -0.000115198 -0.003695573 12 1 0.000721215 0.000014830 -0.000274032 13 1 0.000609348 0.000010062 -0.000191588 14 6 0.010124895 0.000085778 -0.003695015 15 1 0.000609262 -0.000011904 -0.000191462 16 1 0.000721443 -0.000016871 -0.000274046 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124895 RMS 0.002953055 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 = 0.002372704 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 = 3.13501 # 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 -1.245913 0.734513 -0.272509 2 1 0 -1.809503 1.196277 -1.087170 3 6 0 -0.559496 1.487343 0.595399 4 1 0 -0.502320 2.563433 0.528675 5 1 0 -0.031361 1.083873 1.449807 6 6 0 -1.248067 -0.730985 -0.272624 7 1 0 -1.813032 -1.190960 -1.087345 8 6 0 -0.563852 -1.485968 0.595150 9 1 0 -0.034512 -1.084192 1.449611 10 1 0 -0.509837 -2.562210 0.528251 11 6 0 1.716592 0.662594 -0.339327 12 1 0 2.082261 1.258948 0.485044 13 1 0 1.378828 1.255254 -1.179246 14 6 0 1.714742 -0.667235 -0.339178 15 1 0 1.375340 -1.259140 -1.178970 16 1 0 2.078728 -1.264419 0.485336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092946 0.000000 3 C 1.338352 2.116193 0.000000 4 H 2.130674 2.487730 1.079671 0.000000 5 H 2.136250 3.100109 1.082464 1.805376 0.000000 6 C 1.465500 2.166340 2.479632 3.471514 2.782239 7 H 2.166340 2.387239 3.402394 4.292430 3.845303 8 C 2.479633 3.402394 2.973314 4.050414 2.760085 9 H 2.782244 3.845307 2.760087 3.791060 2.168068 10 H 3.471514 4.292428 4.050414 5.125649 3.791059 11 C 2.964131 3.643821 2.595092 3.047981 2.536497 12 H 3.453355 4.197810 2.653907 2.895452 2.329982 13 H 2.825351 3.190206 2.638244 2.857804 2.988298 14 C 3.276404 4.056165 3.269220 4.013197 3.052167 15 H 3.415742 4.022527 3.799361 4.588433 3.791964 16 H 3.952631 4.862729 3.813730 4.616940 3.301084 6 7 8 9 10 6 C 0.000000 7 H 1.092947 0.000000 8 C 1.338351 2.116192 0.000000 9 H 2.136250 3.100109 1.082464 0.000000 10 H 2.130674 2.487729 1.079671 1.805373 0.000000 11 C 3.276541 4.056284 3.269555 3.052528 4.013607 12 H 3.952845 4.862897 3.814263 3.301731 4.617585 13 H 3.415800 4.022484 3.799577 3.792286 4.588642 14 C 2.964243 3.644068 2.595242 2.536437 3.048297 15 H 2.825364 3.190417 2.638071 2.987931 2.857707 16 H 3.453494 4.198156 2.654123 2.329827 2.895992 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806846 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082033 0.000000 16 H 2.127108 2.523370 3.099910 1.081174 1.806847 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): 4.0854544 3.1840455 2.1247925 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 140.2711717967 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816353498859E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=6.54D-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 -0.001373077 0.000173300 0.000300070 2 1 -0.000074144 -0.000074410 -0.000062478 3 6 -0.007320653 0.002146507 0.002882759 4 1 -0.001121456 0.000182876 0.000426346 5 1 -0.000360306 0.000285969 0.000115010 6 6 -0.001372529 -0.000169373 0.000299388 7 1 -0.000073793 0.000074618 -0.000062544 8 6 -0.007324459 -0.002125236 0.002881174 9 1 -0.000360995 -0.000284888 0.000114884 10 1 -0.001121744 -0.000179629 0.000426204 11 6 0.009008559 -0.000080527 -0.003233401 12 1 0.000679514 0.000010261 -0.000250643 13 1 0.000563228 0.000006800 -0.000176631 14 6 0.009008954 0.000054409 -0.003232963 15 1 0.000563184 -0.000008497 -0.000176526 16 1 0.000679718 -0.000012178 -0.000250650 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008954 RMS 0.002603626 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 = 0.002441092 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 = 3.39632 # 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 -1.248936 0.734814 -0.271890 2 1 0 -1.811414 1.194544 -1.088799 3 6 0 -0.574393 1.491513 0.601272 4 1 0 -0.529087 2.568444 0.538732 5 1 0 -0.040331 1.090539 1.452868 6 6 0 -1.251090 -0.731277 -0.272006 7 1 0 -1.814934 -1.189222 -1.088975 8 6 0 -0.578756 -1.490095 0.601020 9 1 0 -0.043499 -1.090831 1.452669 10 1 0 -0.536613 -2.567143 0.538305 11 6 0 1.735114 0.662374 -0.345902 12 1 0 2.099021 1.259168 0.478830 13 1 0 1.392597 1.255476 -1.183511 14 6 0 1.733265 -0.667069 -0.345753 15 1 0 1.389108 -1.259403 -1.183232 16 1 0 2.095493 -1.264685 0.479121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.337914 2.115360 0.000000 4 H 2.130138 2.486125 1.079696 0.000000 5 H 2.135897 3.099616 1.082228 1.805195 0.000000 6 C 1.466093 2.165618 2.482202 3.473721 2.785702 7 H 2.165617 2.383769 3.403266 4.292189 3.848050 8 C 2.482203 3.403266 2.981611 4.059320 2.770418 9 H 2.785707 3.848054 2.770420 3.802810 2.181372 10 H 3.473722 4.292188 4.059321 5.135592 3.802809 11 C 2.985847 3.662371 2.630291 3.089059 2.563417 12 H 3.470929 4.213447 2.686284 2.936791 2.356696 13 H 2.842506 3.205990 2.666498 2.895319 3.005159 14 C 3.296097 4.072158 3.298730 4.045873 3.077314 15 H 3.430266 4.034119 3.821954 4.614872 3.809796 16 H 3.968277 4.875459 3.839250 4.645950 3.325208 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115359 0.000000 9 H 2.135897 3.099616 1.082228 0.000000 10 H 2.130138 2.486124 1.079695 1.805192 0.000000 11 C 3.296231 4.072273 3.299057 3.077670 4.046276 12 H 3.968484 4.875620 3.839774 3.325846 4.646586 13 H 3.430322 4.034073 3.822165 3.810115 4.615075 14 C 2.985956 3.662614 2.630435 2.563354 3.089366 15 H 2.842516 3.206197 2.666320 3.004789 2.895216 16 H 3.471071 4.213795 2.686499 2.356546 2.937326 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126993 2.124635 0.000000 15 H 2.124634 3.099939 2.514882 1.081977 0.000000 16 H 2.126992 2.523855 3.099939 1.081097 1.806219 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): 4.0674367 3.1301169 2.0988710 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 139.9379596941 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802529086869E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=2.36D-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 -0.001375424 0.000126999 0.000304406 2 1 -0.000069338 -0.000061127 -0.000053021 3 6 -0.006373043 0.001706540 0.002468639 4 1 -0.000955554 0.000136671 0.000354466 5 1 -0.000349801 0.000238901 0.000122279 6 6 -0.001374908 -0.000123062 0.000303826 7 1 -0.000069042 0.000061323 -0.000053081 8 6 -0.006375989 -0.001688063 0.002467342 9 1 -0.000350380 -0.000237860 0.000122177 10 1 -0.000955723 -0.000133910 0.000354337 11 6 0.007979040 -0.000055914 -0.002810041 12 1 0.000631776 0.000006756 -0.000226491 13 1 0.000513468 0.000004392 -0.000159368 14 6 0.007979504 0.000032822 -0.002809695 15 1 0.000513458 -0.000005936 -0.000159281 16 1 0.000631957 -0.000008534 -0.000226493 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979504 RMS 0.002283768 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 = 0.002496446 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # 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 -1.252391 0.735055 -0.271183 2 1 0 -1.813454 1.192941 -1.090406 3 6 0 -0.589155 1.495255 0.607013 4 1 0 -0.554925 2.572837 0.548233 5 1 0 -0.050238 1.096804 1.456461 6 6 0 -1.254543 -0.731508 -0.271301 7 1 0 -1.816966 -1.187613 -1.090585 8 6 0 -0.593524 -1.493794 0.606758 9 1 0 -0.053421 -1.097067 1.456259 10 1 0 -0.562457 -2.571461 0.547802 11 6 0 1.753823 0.662189 -0.352411 12 1 0 2.116720 1.259320 0.472439 13 1 0 1.406851 1.255660 -1.187860 14 6 0 1.751975 -0.666937 -0.352260 15 1 0 1.403362 -1.259630 -1.187579 16 1 0 2.113197 -1.264888 0.472730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093424 0.000000 3 C 1.337541 2.114600 0.000000 4 H 2.129635 2.484581 1.079726 0.000000 5 H 2.135600 3.099145 1.082015 1.805065 0.000000 6 C 1.466564 2.164906 2.484481 3.475599 2.788948 7 H 2.164905 2.380556 3.403989 4.291789 3.850627 8 C 2.484482 3.403988 2.989052 4.067235 2.779991 9 H 2.788952 3.850630 2.779993 3.813687 2.193873 10 H 3.475600 4.291788 4.067235 5.144303 3.813686 11 C 3.008194 3.681276 2.665340 3.129225 2.591436 12 H 3.489805 4.230030 2.719473 2.978046 2.385460 13 H 2.860576 3.222389 2.694998 2.932155 3.023371 14 C 3.316379 4.088556 3.328088 4.077843 3.103261 15 H 3.445515 4.046288 3.844486 4.640660 3.828404 16 H 3.985017 4.889060 3.865117 4.674688 3.350488 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135601 3.099145 1.082014 0.000000 10 H 2.129634 2.484580 1.079726 1.805063 0.000000 11 C 3.316509 4.088667 3.328408 3.103610 4.078238 12 H 3.985218 4.889214 3.865631 3.351116 4.675314 13 H 3.445567 4.046238 3.844690 3.828718 4.640857 14 C 3.008301 3.681517 2.665478 2.591372 3.129524 15 H 2.860584 3.222593 2.694815 3.022999 2.932046 16 H 3.489950 4.230379 2.719688 2.385315 2.978573 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805691 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): 4.0510492 3.0764762 2.0731625 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 139.6073688492 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790431482575E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.001370834 0.000093347 0.000300423 2 1 -0.000064505 -0.000048815 -0.000045135 3 6 -0.005508760 0.001320239 0.002099019 4 1 -0.000800017 0.000099071 0.000290756 5 1 -0.000334379 0.000192529 0.000124596 6 6 -0.001370351 -0.000089417 0.000299925 7 1 -0.000064259 0.000049000 -0.000045191 8 6 -0.005510930 -0.001304294 0.002097966 9 1 -0.000334846 -0.000191540 0.000124514 10 1 -0.000800098 -0.000096764 0.000290642 11 6 0.007035722 -0.000038450 -0.002425313 12 1 0.000580753 0.000004154 -0.000202557 13 1 0.000462677 0.000002633 -0.000141062 14 6 0.007036223 0.000018115 -0.002425037 15 1 0.000462692 -0.000004023 -0.000140991 16 1 0.000580913 -0.000005785 -0.000202555 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036223 RMS 0.001993405 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 = 0.002520782 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 = 3.91894 # 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 -1.256333 0.735247 -0.270393 2 1 0 -1.815645 1.191495 -1.092003 3 6 0 -0.603758 1.498532 0.612615 4 1 0 -0.579580 2.576595 0.557149 5 1 0 -0.061062 1.102505 1.460547 6 6 0 -1.258484 -0.731689 -0.270512 7 1 0 -1.819151 -1.186161 -1.092183 8 6 0 -0.608132 -1.497028 0.612357 9 1 0 -0.064259 -1.102736 1.460343 10 1 0 -0.587117 -2.575148 0.556714 11 6 0 1.772739 0.662030 -0.358842 12 1 0 2.135313 1.259416 0.465900 13 1 0 1.421521 1.255812 -1.192241 14 6 0 1.770893 -0.666833 -0.358690 15 1 0 1.418033 -1.259826 -1.191958 16 1 0 2.131796 -1.265035 0.466191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.337221 2.113922 0.000000 4 H 2.129174 2.483155 1.079760 0.000000 5 H 2.135347 3.098709 1.081825 1.804974 0.000000 6 C 1.466938 2.164235 2.486456 3.477165 2.791890 7 H 2.164235 2.377659 3.404569 4.291289 3.852960 8 C 2.486457 3.404569 2.995563 4.074097 2.788599 9 H 2.791894 3.852963 2.788601 3.823453 2.205243 10 H 3.477165 4.291288 4.074098 5.151749 3.823451 11 C 3.031248 3.700590 2.700223 3.168281 2.620500 12 H 3.510007 4.247558 2.753400 3.018929 2.416197 13 H 2.879531 3.239357 2.723633 2.968036 3.042835 14 C 3.337323 4.105410 3.357262 4.108930 3.129895 15 H 3.461479 4.059020 3.866867 4.665614 3.847611 16 H 4.002887 4.903550 3.891272 4.702973 3.376776 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135347 3.098709 1.081825 0.000000 10 H 2.129173 2.483154 1.079760 1.804972 0.000000 11 C 3.337450 4.105517 3.357575 3.130239 4.109317 12 H 4.003081 4.903698 3.891777 3.377395 4.703590 13 H 3.461528 4.058965 3.867066 3.847921 4.665804 14 C 3.031354 3.700828 2.700356 2.620435 3.168571 15 H 2.879537 3.239558 2.723447 3.042461 2.967920 16 H 3.510155 4.247909 2.753614 2.416058 3.019450 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805254 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): 4.0363639 3.0231344 2.0476788 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 139.2799254650 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779902229958E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.001356209 0.000068702 0.000288663 2 1 -0.000060418 -0.000037654 -0.000038055 3 6 -0.004727567 0.000987199 0.001772128 4 1 -0.000658975 0.000069395 0.000235991 5 1 -0.000314597 0.000148859 0.000122479 6 6 -0.001355770 -0.000064808 0.000288239 7 1 -0.000060215 0.000037828 -0.000038105 8 6 -0.004729046 -0.000973532 0.001771273 9 1 -0.000314952 -0.000147932 0.000122414 10 1 -0.000658992 -0.000067500 0.000235893 11 6 0.006176762 -0.000026094 -0.002078431 12 1 0.000528570 0.000002279 -0.000179528 13 1 0.000412695 0.000001353 -0.000122644 14 6 0.006177277 0.000008258 -0.002078208 15 1 0.000412728 -0.000002592 -0.000122587 16 1 0.000528709 -0.000003761 -0.000179524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177277 RMS 0.001731967 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 = 0.002508147 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 = 4.18024 # 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 -1.260813 0.735401 -0.269527 2 1 0 -1.818040 1.190237 -1.093578 3 6 0 -0.618172 1.501310 0.618069 4 1 0 -0.602858 2.579713 0.565485 5 1 0 -0.072744 1.107491 1.465066 6 6 0 -1.262962 -0.731830 -0.269647 7 1 0 -1.821538 -1.184896 -1.093760 8 6 0 -0.622550 -1.499765 0.617809 9 1 0 -0.075952 -1.107688 1.464859 10 1 0 -0.610397 -2.578200 0.565046 11 6 0 1.791875 0.661893 -0.365182 12 1 0 2.154759 1.259463 0.459239 13 1 0 1.436545 1.255940 -1.196603 14 6 0 1.790031 -0.666751 -0.365030 15 1 0 1.433057 -1.259999 -1.196318 16 1 0 2.151247 -1.265137 0.459531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.336949 2.113336 0.000000 4 H 2.128764 2.481895 1.079793 0.000000 5 H 2.135128 3.098317 1.081660 1.804911 0.000000 6 C 1.467233 2.163635 2.488113 3.478434 2.794450 7 H 2.163635 2.375136 3.405019 4.290753 3.854986 8 C 2.488114 3.405019 3.001078 4.079861 2.796053 9 H 2.794454 3.854988 2.796055 3.831897 2.215182 10 H 3.478434 4.290752 4.079861 5.157918 3.831895 11 C 3.055071 3.720377 2.734910 3.206076 2.650503 12 H 3.531554 4.266048 2.787985 3.059215 2.448785 13 H 2.899339 3.256878 2.752290 3.002747 3.063408 14 C 3.358989 4.122787 3.386210 4.138998 3.157074 15 H 3.478146 4.072327 3.889006 4.689594 3.867222 16 H 4.021919 4.918968 3.917658 4.730665 3.403909 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481894 1.079793 1.804910 0.000000 11 C 3.359111 4.122889 3.386515 3.157411 4.139376 12 H 4.022106 4.919109 3.918153 3.404518 4.731272 13 H 3.478191 4.072267 3.889199 3.867527 4.689776 14 C 3.055177 3.720612 2.735038 2.650437 3.206358 15 H 2.899346 3.257077 2.752102 3.063033 3.002626 16 H 3.531705 4.266400 2.788198 2.448651 3.059729 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804898 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): 4.0234461 2.9701268 2.0224375 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 138.9561979476 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770782085688E-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 -0.001329061 0.000050464 0.000270480 2 1 -0.000057540 -0.000027840 -0.000031291 3 6 -0.004028526 0.000707056 0.001485533 4 1 -0.000535031 0.000046620 0.000190244 5 1 -0.000291034 0.000109557 0.000116422 6 6 -0.001328662 -0.000046642 0.000270117 7 1 -0.000057377 0.000028007 -0.000031336 8 6 -0.004029417 -0.000695421 0.001484843 9 1 -0.000291288 -0.000108701 0.000116372 10 1 -0.000535004 -0.000045086 0.000190159 11 6 0.005399464 -0.000017376 -0.001768207 12 1 0.000476900 0.000000965 -0.000157902 13 1 0.000364773 0.000000415 -0.000104780 14 6 0.005399963 0.000001791 -0.001768023 15 1 0.000364819 -0.000001510 -0.000104734 16 1 0.000477021 -0.000002300 -0.000157897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399963 RMS 0.001498486 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 = 0.002463587 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44153 # 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 -1.265871 0.735524 -0.268595 2 1 0 -1.820717 1.189191 -1.095099 3 6 0 -0.632361 1.503565 0.623362 4 1 0 -0.624638 2.582200 0.573275 5 1 0 -0.085175 1.111643 1.469925 6 6 0 -1.268019 -0.731938 -0.268716 7 1 0 -1.824209 -1.183842 -1.095283 8 6 0 -0.636742 -1.501979 0.623099 9 1 0 -0.088393 -1.111803 1.469717 10 1 0 -0.632178 -2.580624 0.572833 11 6 0 1.811233 0.661773 -0.371412 12 1 0 2.175016 1.259470 0.452483 13 1 0 1.451854 1.256047 -1.200892 14 6 0 1.809391 -0.666688 -0.371259 15 1 0 1.448369 -1.260152 -1.200606 16 1 0 2.171510 -1.265201 0.452775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.336716 2.112849 0.000000 4 H 2.128412 2.480837 1.079825 0.000000 5 H 2.134938 3.097979 1.081520 1.804866 0.000000 6 C 1.467464 2.163128 2.489445 3.479425 2.796566 7 H 2.163128 2.373036 3.405349 4.290237 3.856655 8 C 2.489446 3.405349 3.005548 4.084501 2.802206 9 H 2.796569 3.856657 2.802208 3.838857 2.223448 10 H 3.479425 4.290236 4.084501 5.162829 3.838856 11 C 3.079704 3.740716 2.769357 3.242521 2.681281 12 H 3.554459 4.285538 2.823146 3.098753 2.483044 13 H 2.919957 3.274963 2.780849 3.036145 3.084895 14 C 3.381416 4.140763 3.414882 4.167963 3.184619 15 H 3.495492 4.086237 3.910809 4.712502 3.887017 16 H 4.042136 4.935366 3.944219 4.757674 3.431706 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128412 2.480836 1.079825 1.804865 0.000000 11 C 3.381533 4.140860 3.415180 3.184950 4.168332 12 H 4.042317 4.935500 3.944705 3.432306 4.758271 13 H 3.495532 4.086172 3.910995 3.887316 4.712677 14 C 3.079809 3.740950 2.769481 2.681213 3.242795 15 H 2.919964 3.275161 2.780659 3.084520 3.036018 16 H 3.554613 4.285893 2.823358 2.482915 3.099261 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804612 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): 4.0123402 2.9175154 1.9974588 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 138.6367658836 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762915306591E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.001288046 0.000036846 0.000247951 2 1 -0.000056005 -0.000019537 -0.000024647 3 6 -0.003409770 0.000478974 0.001236183 4 1 -0.000429321 0.000029600 0.000152936 5 1 -0.000264470 0.000075882 0.000107071 6 6 -0.001287680 -0.000033137 0.000247641 7 1 -0.000055877 0.000019699 -0.000024685 8 6 -0.003410187 -0.000469131 0.001235630 9 1 -0.000264636 -0.000075107 0.000107031 10 1 -0.000429265 -0.000028371 0.000152865 11 6 0.004700543 -0.000011221 -0.001493156 12 1 0.000427066 0.000000059 -0.000138031 13 1 0.000319706 -0.000000289 -0.000087899 14 6 0.004701012 -0.000002345 -0.001493001 15 1 0.000319759 -0.000000672 -0.000087863 16 1 0.000427171 -0.000001252 -0.000138025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701012 RMS 0.001291628 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 = 0.002400470 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70283 # 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 -1.271533 0.735622 -0.267605 2 1 0 -1.823782 1.188372 -1.096515 3 6 0 -0.646291 1.505292 0.628475 4 1 0 -0.644883 2.584080 0.580571 5 1 0 -0.098200 1.114885 1.475005 6 6 0 -1.273679 -0.732020 -0.267727 7 1 0 -1.827267 -1.183014 -1.096701 8 6 0 -0.650672 -1.503666 0.628210 9 1 0 -0.101425 -1.115007 1.474795 10 1 0 -0.652421 -2.582445 0.580125 11 6 0 1.830804 0.661668 -0.377510 12 1 0 2.196054 1.259446 0.445651 13 1 0 1.467375 1.256136 -1.205054 14 6 0 1.828964 -0.666639 -0.377357 15 1 0 1.463892 -1.260289 -1.204765 16 1 0 2.192553 -1.265236 0.445944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.336517 2.112466 0.000000 4 H 2.128119 2.480004 1.079852 0.000000 5 H 2.134770 3.097700 1.081404 1.804830 0.000000 6 C 1.467643 2.162731 2.490453 3.480160 2.798200 7 H 2.162731 2.371388 3.405573 4.289787 3.857938 8 C 2.490454 3.405573 3.008961 4.088028 2.806972 9 H 2.798203 3.857940 2.806974 3.844246 2.229894 10 H 3.480161 4.289787 4.088028 5.166531 3.844245 11 C 3.105164 3.761699 2.803516 3.277592 2.712614 12 H 3.578727 4.306089 2.858809 3.137480 2.518743 13 H 2.941320 3.293643 2.809179 3.068146 3.107039 14 C 3.404624 4.159423 3.443235 4.195798 3.212325 15 H 3.513471 4.100787 3.932185 4.734293 3.906757 16 H 4.063555 4.952809 3.970916 4.783973 3.459984 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804829 0.000000 11 C 3.404737 4.159516 3.443525 3.212649 4.196159 12 H 4.063729 4.952936 3.971393 3.460574 4.784561 13 H 3.513506 4.100715 3.932364 3.907050 4.734460 14 C 3.105268 3.761931 2.803636 2.712545 3.277859 15 H 2.941327 3.293839 2.808988 3.106665 3.068015 16 H 3.578884 4.306445 2.859021 2.518618 3.137981 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099838 1.080898 1.804387 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): 4.0030528 2.8653854 1.9727592 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 138.3221529769 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756153391034E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-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 -0.001233259 0.000026606 0.000223565 2 1 -0.000055656 -0.000012836 -0.000018158 3 6 -0.002868251 0.000301061 0.001020551 4 1 -0.000341617 0.000017242 0.000122957 5 1 -0.000235909 0.000048599 0.000095280 6 6 -0.001232934 -0.000023049 0.000223306 7 1 -0.000055555 0.000012998 -0.000018192 8 6 -0.002868300 -0.000292782 0.001020106 9 1 -0.000236004 -0.000047909 0.000095249 10 1 -0.000341544 -0.000016266 0.000122898 11 6 0.004076215 -0.000006837 -0.001251475 12 1 0.000380081 -0.000000570 -0.000120156 13 1 0.000277929 -0.000000844 -0.000072234 14 6 0.004076649 -0.000004928 -0.001251343 15 1 0.000277985 0.000000007 -0.000072205 16 1 0.000380170 -0.000000491 -0.000120148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076649 RMS 0.001109708 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 = 0.002334620 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 = 4.96412 # 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 -1.277812 0.735701 -0.266562 2 1 0 -1.827355 1.187780 -1.097758 3 6 0 -0.659928 1.506509 0.633384 4 1 0 -0.663631 2.585399 0.587425 5 1 0 -0.111619 1.117206 1.480163 6 6 0 -1.279956 -0.732080 -0.266686 7 1 0 -1.830836 -1.182412 -1.097946 8 6 0 -0.664309 -1.504843 0.633116 9 1 0 -0.114849 -1.117289 1.479951 10 1 0 -0.671167 -2.583710 0.586975 11 6 0 1.850574 0.661575 -0.383452 12 1 0 2.217851 1.259397 0.438760 13 1 0 1.483020 1.256212 -1.209025 14 6 0 1.848736 -0.666603 -0.383299 15 1 0 1.479540 -1.260411 -1.208736 16 1 0 2.214356 -1.265248 0.439053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094193 0.000000 3 C 1.336349 2.112185 0.000000 4 H 2.127885 2.479402 1.079875 0.000000 5 H 2.134620 3.097484 1.081311 1.804797 0.000000 6 C 1.467783 2.162450 2.491152 3.480665 2.799349 7 H 2.162450 2.370194 3.405704 4.289433 3.858833 8 C 2.491153 3.405704 3.011355 4.090497 2.810355 9 H 2.799351 3.858835 2.810356 3.848073 2.234497 10 H 3.480666 4.289433 4.090498 5.169115 3.848072 11 C 3.131447 3.783423 2.837338 3.311334 2.744242 12 H 3.604358 4.327784 2.894919 3.175425 2.555616 13 H 2.963336 3.312951 2.837137 3.098723 3.129526 14 C 3.428613 4.178856 3.471232 4.222536 3.239978 15 H 3.532017 4.116007 3.953046 4.754959 3.926197 16 H 4.086187 4.971374 3.997738 4.809606 3.488575 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079875 1.804796 0.000000 11 C 3.428721 4.178943 3.471515 3.240296 4.222888 12 H 4.086354 4.971495 3.998205 3.489155 4.810184 13 H 3.532046 4.115928 3.953218 3.926485 4.755118 14 C 3.131550 3.783653 2.837454 2.744173 3.311593 15 H 2.963344 3.313147 2.836944 3.129152 3.098586 16 H 3.604518 4.328141 2.895130 2.555495 3.175920 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524647 3.099802 1.080886 1.804213 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): 3.9955383 2.8138381 1.9483456 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 138.0127428274 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750358063896E-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 -0.001166280 0.000018873 0.000199761 2 1 -0.000056127 -0.000007727 -0.000012012 3 6 -0.002399534 0.000169856 0.000834852 4 1 -0.000270573 0.000008616 0.000098901 5 1 -0.000206504 0.000027908 0.000082061 6 6 -0.001165986 -0.000015504 0.000199545 7 1 -0.000056051 0.000007890 -0.000012041 8 6 -0.002399326 -0.000162929 0.000834495 9 1 -0.000206546 -0.000027306 0.000082037 10 1 -0.000270493 -0.000007843 0.000098852 11 6 0.003522178 -0.000003634 -0.001041020 12 1 0.000336659 -0.000001037 -0.000104425 13 1 0.000239613 -0.000001322 -0.000057852 14 6 0.003522568 -0.000006536 -0.001040907 15 1 0.000239668 0.000000599 -0.000057831 16 1 0.000336734 0.000000097 -0.000104416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522568 RMS 0.000950745 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 = 0.002279488 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 = 5.22542 # 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 -1.284706 0.735764 -0.265465 2 1 0 -1.831570 1.187401 -1.098752 3 6 0 -0.673246 1.507263 0.638058 4 1 0 -0.680990 2.586224 0.593872 5 1 0 -0.125211 1.118665 1.485246 6 6 0 -1.286849 -0.732124 -0.265590 7 1 0 -1.835045 -1.182020 -1.098943 8 6 0 -0.677625 -1.505559 0.637789 9 1 0 -0.128442 -1.118709 1.485032 10 1 0 -0.688521 -2.584486 0.593419 11 6 0 1.870526 0.661491 -0.389212 12 1 0 2.240411 1.259331 0.431812 13 1 0 1.498682 1.256275 -1.212738 14 6 0 1.868691 -0.666576 -0.389058 15 1 0 1.495205 -1.260522 -1.212446 16 1 0 2.236921 -1.265245 0.432106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.336206 2.111998 0.000000 4 H 2.127707 2.479016 1.079894 0.000000 5 H 2.134486 3.097326 1.081239 1.804762 0.000000 6 C 1.467890 2.162280 2.491574 3.480973 2.800044 7 H 2.162280 2.369423 3.405759 4.289188 3.859367 8 C 2.491574 3.405759 3.012825 4.092020 2.812454 9 H 2.800046 3.859369 2.812455 3.850455 2.237376 10 H 3.480974 4.289187 4.092020 5.170715 3.850454 11 C 3.158531 3.805988 2.870783 3.343843 2.775891 12 H 3.631358 4.350727 2.931451 3.212708 2.593391 13 H 2.985885 3.332914 2.864561 3.127871 3.151996 14 C 3.453368 4.199146 3.498855 4.248263 3.267376 15 H 3.551033 4.131910 3.973308 4.774523 3.945101 16 H 4.110048 4.991153 4.024710 4.834686 3.517357 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453471 4.199228 3.499130 3.267687 4.248606 12 H 4.110209 4.991267 4.025168 3.517927 4.835254 13 H 3.551056 4.131824 3.973473 3.945383 4.774673 14 C 3.158634 3.806216 2.870894 2.775820 3.344095 15 H 2.985894 3.333109 2.864368 3.151624 3.127729 16 H 3.631521 4.351085 2.931661 2.593274 3.213196 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328069 2.126293 2.124314 0.000000 15 H 2.124315 3.099769 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 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): 3.9896907 2.7629816 1.9242101 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 137.7087100325 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745403252197E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=1.94D-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 -0.001089849 0.000013029 0.000178417 2 1 -0.000056970 -0.000004095 -0.000006439 3 6 -0.001997859 0.000080076 0.000675379 4 1 -0.000214091 0.000002959 0.000079354 5 1 -0.000177417 0.000013448 0.000068431 6 6 -0.001089589 -0.000009878 0.000178238 7 1 -0.000056912 0.000004260 -0.000006463 8 6 -0.001997492 -0.000074306 0.000675091 9 1 -0.000177422 -0.000012931 0.000068412 10 1 -0.000214009 -0.000002349 0.000079313 11 6 0.003033589 -0.000001176 -0.000859324 12 1 0.000297233 -0.000001443 -0.000090917 13 1 0.000204754 -0.000001789 -0.000044689 14 6 0.003033931 -0.000007589 -0.000859224 15 1 0.000204807 0.000001169 -0.000044672 16 1 0.000297297 0.000000615 -0.000090909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033931 RMS 0.000812569 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 = 0.002247722 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48671 # 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 -1.292205 0.735816 -0.264301 2 1 0 -1.836555 1.187203 -1.099422 3 6 0 -0.686225 1.507631 0.642460 4 1 0 -0.697107 2.586645 0.599915 5 1 0 -0.138745 1.119390 1.490100 6 6 0 -1.294346 -0.732154 -0.264427 7 1 0 -1.840027 -1.181808 -1.099614 8 6 0 -0.690602 -1.505889 0.642189 9 1 0 -0.141976 -1.119394 1.489885 10 1 0 -0.704632 -2.584860 0.599459 11 6 0 1.890642 0.661415 -0.394763 12 1 0 2.263767 1.259252 0.424797 13 1 0 1.514231 1.256327 -1.216107 14 6 0 1.888809 -0.666558 -0.394608 15 1 0 1.510757 -1.260620 -1.215813 16 1 0 2.260283 -1.265231 0.425091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.336085 2.111891 0.000000 4 H 2.127576 2.478816 1.079907 0.000000 5 H 2.134366 3.097221 1.081184 1.804725 0.000000 6 C 1.467972 2.162207 2.491765 3.481122 2.800356 7 H 2.162207 2.369013 3.405754 4.289044 3.859597 8 C 2.491765 3.405754 3.013523 4.092758 2.813466 9 H 2.800357 3.859598 2.813467 3.851615 2.238787 10 H 3.481122 4.289044 4.092758 5.171510 3.851615 11 C 3.186388 3.829490 2.903818 3.375254 2.807287 12 H 3.659751 4.375051 2.968421 3.249525 2.631824 13 H 3.008811 3.353529 2.891268 3.155581 3.174056 14 C 3.478863 4.220371 3.526104 4.273098 3.294346 15 H 3.570397 4.148480 3.992885 4.793014 3.963241 16 H 4.135169 5.012250 4.051904 4.859389 3.546266 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804724 0.000000 11 C 3.478961 4.220447 3.526371 3.294649 4.273432 12 H 4.135323 5.012357 4.052353 3.546825 4.859948 13 H 3.570413 4.148387 3.993042 3.963516 4.793155 14 C 3.186491 3.829717 2.903926 2.807216 3.375498 15 H 3.008823 3.353725 2.891075 3.173685 3.155436 16 H 3.659917 4.375411 2.968631 2.631710 3.250006 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803989 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): 3.9853489 2.7129214 1.9003293 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 137.4100016588 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741175919235E-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 -0.001007397 0.000008580 0.000160476 2 1 -0.000057767 -0.000001729 -0.000001614 3 6 -0.001656454 0.000024731 0.000538824 4 1 -0.000169731 -0.000000367 0.000063140 5 1 -0.000149644 0.000004372 0.000055248 6 6 -0.001007170 -0.000005666 0.000160330 7 1 -0.000057724 0.000001896 -0.000001633 8 6 -0.001656009 -0.000019942 0.000538588 9 1 -0.000149625 -0.000003935 0.000055232 10 1 -0.000169653 0.000000851 0.000063106 11 6 0.002605201 0.000000880 -0.000703666 12 1 0.000261952 -0.000001887 -0.000079669 13 1 0.000173234 -0.000002319 -0.000032570 14 6 0.002605496 -0.000008414 -0.000703576 15 1 0.000173284 0.000001793 -0.000032555 16 1 0.000262006 0.000001158 -0.000079662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605496 RMS 0.000692965 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 = 0.002261311 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74801 # 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 -1.300294 0.735860 -0.263051 2 1 0 -1.842436 1.187144 -1.099691 3 6 0 -0.698850 1.507708 0.646545 4 1 0 -0.712145 2.586764 0.605520 5 1 0 -0.151997 1.119557 1.494579 6 6 0 -1.302433 -0.732174 -0.263178 7 1 0 -1.845905 -1.181732 -1.099885 8 6 0 -0.703222 -1.505930 0.646272 9 1 0 -0.155225 -1.119522 1.494363 10 1 0 -0.719664 -2.584935 0.605061 11 6 0 1.910903 0.661345 -0.400079 12 1 0 2.287996 1.259165 0.417684 13 1 0 1.529500 1.256368 -1.219030 14 6 0 1.909072 -0.666547 -0.399923 15 1 0 1.526031 -1.260708 -1.218735 16 1 0 2.284517 -1.265213 0.417980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.335983 2.111846 0.000000 4 H 2.127483 2.478758 1.079917 0.000000 5 H 2.134262 3.097158 1.081143 1.804684 0.000000 6 C 1.468036 2.162207 2.491783 3.481153 2.800379 7 H 2.162207 2.368878 3.405707 4.288983 3.859598 8 C 2.491783 3.405707 3.013642 4.092907 2.813656 9 H 2.800380 3.859599 2.813656 3.851851 2.239082 10 H 3.481154 4.288983 4.092907 5.171705 3.851851 11 C 3.214983 3.854021 2.936419 3.405708 2.838176 12 H 3.689590 4.400919 3.005894 3.286129 2.670723 13 H 3.031923 3.374758 2.917033 3.181809 3.195281 14 C 3.505069 4.242601 3.552990 4.297177 3.320740 15 H 3.589948 4.165660 4.011669 4.810445 3.980391 16 H 4.161606 5.034791 4.079437 4.883941 3.575304 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505162 4.242671 3.553249 3.321036 4.297502 12 H 4.161753 5.034891 4.079877 3.575853 4.884490 13 H 3.589958 4.165559 4.011819 3.980660 4.810577 14 C 3.215085 3.854246 2.936523 2.838103 3.405944 15 H 3.031937 3.374953 2.916840 3.194911 3.181659 16 H 3.689758 4.401280 3.006102 2.670612 3.286604 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 2.524380 3.099712 1.080890 1.803928 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): 3.9823161 2.6637551 1.8766694 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 137.1163974346 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737575844086E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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 -0.000922493 0.000005179 0.000145920 2 1 -0.000058219 -0.000000359 0.000002376 3 6 -0.001368023 -0.000004311 0.000422412 4 1 -0.000135065 -0.000001953 0.000049458 5 1 -0.000123931 -0.000000497 0.000043108 6 6 -0.000922295 -0.000002511 0.000145803 7 1 -0.000058187 0.000000527 0.000002362 8 6 -0.001367564 0.000008271 0.000422216 9 1 -0.000123901 0.000000859 0.000043095 10 1 -0.000134994 0.000002337 0.000049431 11 6 0.002231497 0.000002819 -0.000571193 12 1 0.000230753 -0.000002480 -0.000070722 13 1 0.000144916 -0.000003003 -0.000021224 14 6 0.002231746 -0.000009278 -0.000571112 15 1 0.000144962 0.000002561 -0.000021213 16 1 0.000230800 0.000001838 -0.000070716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231746 RMS 0.000589801 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 = 0.002393709 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00931 # 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 -1.308959 0.735896 -0.261691 2 1 0 -1.849331 1.187177 -1.099489 3 6 0 -0.711102 1.507598 0.650264 4 1 0 -0.726260 2.586688 0.610627 5 1 0 -0.164754 1.119364 1.498547 6 6 0 -1.311096 -0.732186 -0.261819 7 1 0 -1.852796 -1.181745 -1.099685 8 6 0 -0.715470 -1.505784 0.649989 9 1 0 -0.167978 -1.119291 1.498330 10 1 0 -0.733771 -2.584819 0.610165 11 6 0 1.931290 0.661281 -0.405128 12 1 0 2.313221 1.259074 0.410420 13 1 0 1.544282 1.256399 -1.221377 14 6 0 1.929462 -0.666542 -0.404972 15 1 0 1.540817 -1.260785 -1.221081 16 1 0 2.309747 -1.265192 0.410717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335896 2.111841 0.000000 4 H 2.127418 2.478794 1.079925 0.000000 5 H 2.134172 3.097127 1.081113 1.804642 0.000000 6 C 1.468084 2.162254 2.491690 3.481109 2.800219 7 H 2.162254 2.368925 3.405636 4.288979 3.859456 8 C 2.491690 3.405636 3.013385 4.092676 2.813315 9 H 2.800220 3.859457 2.813315 3.851490 2.238657 10 H 3.481109 4.288979 4.092676 5.171513 3.851490 11 C 3.244280 3.879665 2.968558 3.435334 2.868313 12 H 3.720973 4.428526 3.043981 3.322813 2.709963 13 H 3.054980 3.396507 2.941581 3.206441 3.215209 14 C 3.531958 4.265900 3.579522 4.320625 3.346428 15 H 3.609486 4.183349 4.029517 4.826783 3.996305 16 H 4.189454 5.058930 4.107466 4.908593 3.604530 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097126 1.081113 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.532046 4.265965 3.579774 3.346717 4.320941 12 H 4.189594 5.059024 4.107896 3.605068 4.909132 13 H 3.609488 4.183240 4.029659 3.996566 4.826907 14 C 3.244382 3.879889 2.968659 2.868238 3.435564 15 H 3.054997 3.396704 2.941387 3.214840 3.206287 16 H 3.721143 4.428888 3.044187 2.709855 3.323281 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099692 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 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): 3.9803926 2.6155717 1.8531964 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 136.8276452728 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514645842E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000838377 0.000002586 0.000134012 2 1 -0.000058163 0.000000306 0.000005555 3 6 -0.001125322 -0.000015423 0.000323879 4 1 -0.000107924 -0.000002359 0.000037864 5 1 -0.000100738 -0.000002451 0.000032313 6 6 -0.000838205 -0.000000162 0.000133919 7 1 -0.000058139 -0.000000140 0.000005543 8 6 -0.001124893 0.000018686 0.000323715 9 1 -0.000100706 0.000002746 0.000032302 10 1 -0.000107861 0.000002667 0.000037840 11 6 0.001906970 0.000004929 -0.000459061 12 1 0.000203370 -0.000003366 -0.000064176 13 1 0.000119678 -0.000003970 -0.000010278 14 6 0.001907175 -0.000010454 -0.000458987 15 1 0.000119722 0.000003603 -0.000010270 16 1 0.000203412 0.000002800 -0.000064171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907175 RMS 0.000501124 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 = 0.002828553 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 = 6.27060 # 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 -1.318188 0.735928 -0.260198 2 1 0 -1.857352 1.187259 -1.098751 3 6 0 -0.722958 1.507393 0.653565 4 1 0 -0.739576 2.586513 0.615162 5 1 0 -0.176811 1.118992 1.501874 6 6 0 -1.320324 -0.732192 -0.260327 7 1 0 -1.860814 -1.181804 -1.098948 8 6 0 -0.727322 -1.505545 0.653288 9 1 0 -0.180031 -1.118884 1.501655 10 1 0 -0.747080 -2.584605 0.614697 11 6 0 1.951780 0.661221 -0.409878 12 1 0 2.339620 1.258982 0.402921 13 1 0 1.558311 1.256421 -1.222982 14 6 0 1.949955 -0.666542 -0.409721 15 1 0 1.554850 -1.260850 -1.222684 16 1 0 2.336151 -1.265174 0.403219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335822 2.111858 0.000000 4 H 2.127372 2.478878 1.079931 0.000000 5 H 2.134099 3.097116 1.081093 1.804600 0.000000 6 C 1.468121 2.162324 2.491542 3.481027 2.799974 7 H 2.162323 2.369065 3.405554 4.289005 3.859250 8 C 2.491542 3.405554 3.012941 4.092254 2.812713 9 H 2.799975 3.859250 2.812714 3.850835 2.237878 10 H 3.481027 4.289005 4.092254 5.171124 3.850834 11 C 3.274245 3.906501 3.000191 3.464225 2.897456 12 H 3.754048 4.458110 3.082843 3.359886 2.749495 13 H 3.077680 3.418621 2.964558 3.229273 3.233323 14 C 3.559500 4.290329 3.605694 4.343538 3.371270 15 H 3.628753 4.201395 4.046219 4.841928 4.010675 16 H 4.218854 5.084861 4.136176 4.933610 3.634043 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559582 4.290389 3.605938 3.371550 4.343845 12 H 4.218988 5.084949 4.136596 3.634571 4.934139 13 H 3.628749 4.201279 4.046352 4.010929 4.842042 14 C 3.274347 3.906724 3.000287 2.897380 3.464447 15 H 3.077699 3.418819 2.964364 3.232954 3.229114 16 H 3.754221 4.458473 3.083047 2.749388 3.360348 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 2.524158 3.099678 1.080917 1.803888 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): 3.9794138 2.5684558 1.8298890 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 136.5436448369 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914452411E-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=1.38D-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 -0.000757663 0.000000664 0.000123766 2 1 -0.000057545 0.000000532 0.000008033 3 6 -0.000921617 -0.000016170 0.000241251 4 1 -0.000086514 -0.000002096 0.000028144 5 1 -0.000080280 -0.000002689 0.000022916 6 6 -0.000757515 0.000001525 0.000123693 7 1 -0.000057528 -0.000000367 0.000008025 8 6 -0.000921235 0.000018850 0.000241110 9 1 -0.000080247 0.000002925 0.000022904 10 1 -0.000086461 0.000002343 0.000028124 11 6 0.001626336 0.000007567 -0.000364553 12 1 0.000179375 -0.000004756 -0.000060264 13 1 0.000097467 -0.000005417 0.000000795 14 6 0.001626502 -0.000012284 -0.000364485 15 1 0.000097511 0.000005116 0.000000801 16 1 0.000179415 0.000004257 -0.000060260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626502 RMS 0.000425194 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 = 0.003977887 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53189 # 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 -1.327978 0.735957 -0.258556 2 1 0 -1.866609 1.187355 -1.097414 3 6 0 -0.734384 1.507166 0.656393 4 1 0 -0.752177 2.586311 0.619059 5 1 0 -0.187969 1.118583 1.504429 6 6 0 -1.330111 -0.732192 -0.258685 7 1 0 -1.870069 -1.181875 -1.097612 8 6 0 -0.738743 -1.505284 0.656114 9 1 0 -0.191184 -1.118441 1.504209 10 1 0 -0.759673 -2.584366 0.618591 11 6 0 1.972341 0.661165 -0.414288 12 1 0 2.367430 1.258890 0.395067 13 1 0 1.571246 1.256433 -1.223628 14 6 0 1.970518 -0.666545 -0.414130 15 1 0 1.567789 -1.260902 -1.223329 16 1 0 2.363966 -1.265160 0.395366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111883 0.000000 4 H 2.127338 2.478975 1.079937 0.000000 5 H 2.134043 3.097120 1.081079 1.804559 0.000000 6 C 1.468150 2.162396 2.491381 3.480934 2.799719 7 H 2.162396 2.369233 3.405474 4.289040 3.859040 8 C 2.491382 3.405474 3.012453 4.091785 2.812058 9 H 2.799720 3.859040 2.812058 3.850115 2.237027 10 H 3.480934 4.289040 4.091785 5.170682 3.850115 11 C 3.304837 3.934599 3.031243 3.492418 2.925345 12 H 3.789027 4.489956 3.122689 3.397670 2.789344 13 H 3.099639 3.440865 2.985511 3.249979 3.249022 14 C 3.587658 4.315943 3.631464 4.365961 3.395087 15 H 3.647424 4.219587 4.061472 4.855685 4.023096 16 H 4.250004 5.112826 4.165777 4.959255 3.663963 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804559 0.000000 11 C 3.587735 4.315998 3.631699 3.395360 4.366259 12 H 4.250131 5.112907 4.166187 3.664479 4.959774 13 H 3.647413 4.219464 4.061596 4.023342 4.855790 14 C 3.304939 3.934821 3.031336 2.925267 3.492634 15 H 3.099661 3.441064 2.985318 3.248653 3.249817 16 H 3.789201 4.490320 3.122891 2.789238 3.398125 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 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): 3.9792825 2.5224966 1.8067501 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 136.2646308135 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706533887E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=1.24D-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 -0.000682186 -0.000000609 0.000114385 2 1 -0.000056385 0.000000515 0.000009996 3 6 -0.000750991 -0.000012449 0.000172603 4 1 -0.000069447 -0.000001575 0.000020167 5 1 -0.000062595 -0.000002134 0.000014779 6 6 -0.000682064 0.000002578 0.000114332 7 1 -0.000056373 -0.000000355 0.000009991 8 6 -0.000750661 0.000014639 0.000172480 9 1 -0.000062566 0.000002320 0.000014769 10 1 -0.000069402 0.000001774 0.000020151 11 6 0.001384696 0.000011237 -0.000285156 12 1 0.000158159 -0.000006974 -0.000059456 13 1 0.000078373 -0.000007653 0.000012752 14 6 0.001384826 -0.000015257 -0.000285094 15 1 0.000078417 0.000007411 0.000012755 16 1 0.000158199 0.000006533 -0.000059454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384826 RMS 0.000360481 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 = 0.006561684 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79316 # 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 -1.338325 0.735983 -0.256757 2 1 0 -1.877209 1.187447 -1.095419 3 6 0 -0.745326 1.506959 0.658693 4 1 0 -0.764096 2.586125 0.622268 5 1 0 -0.198024 1.118220 1.506076 6 6 0 -1.340456 -0.732188 -0.256888 7 1 0 -1.880667 -1.181936 -1.095618 8 6 0 -0.749679 -1.505045 0.658413 9 1 0 -0.201234 -1.118048 1.505853 10 1 0 -0.771585 -2.584146 0.621797 11 6 0 1.992922 0.661113 -0.418307 12 1 0 2.396950 1.258800 0.386687 13 1 0 1.582657 1.256435 -1.223033 14 6 0 1.991101 -0.666553 -0.418148 15 1 0 1.579204 -1.260940 -1.222732 16 1 0 2.393490 -1.265153 0.386988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111908 0.000000 4 H 2.127310 2.479066 1.079944 0.000000 5 H 2.134003 3.097132 1.081071 1.804522 0.000000 6 C 1.468172 2.162460 2.491234 3.480848 2.799500 7 H 2.162460 2.369385 3.405402 4.289073 3.858861 8 C 2.491234 3.405402 3.012007 4.091356 2.811472 9 H 2.799500 3.858862 2.811472 3.849472 2.236270 10 H 3.480849 4.289073 4.091356 5.170276 3.849472 11 C 3.336001 3.964015 3.061598 3.519888 2.951684 12 H 3.826177 4.524396 3.163774 3.436495 2.829608 13 H 3.120367 3.462905 3.003857 3.268097 3.261589 14 C 3.616383 4.342791 3.656743 4.387880 3.417648 15 H 3.665076 4.237640 4.074857 4.867750 4.033030 16 H 4.283152 5.143116 4.196498 4.985785 3.694424 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616456 4.342841 3.656970 3.417912 4.388168 12 H 4.283272 5.143192 4.196898 3.694928 4.986293 13 H 3.665057 4.237511 4.074973 4.033268 4.867845 14 C 3.336104 3.964237 3.061688 2.951603 3.520097 15 H 3.120393 3.463107 3.003663 3.261219 3.267931 16 H 3.826354 4.524761 3.163975 2.829503 3.436943 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803961 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): 3.9799858 2.4778009 1.7838155 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 135.9913173149 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727830030455E-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=1.56D-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 -0.000613042 -0.000001184 0.000105525 2 1 -0.000054725 0.000000369 0.000011682 3 6 -0.000608456 -0.000008089 0.000115919 4 1 -0.000055701 -0.000001069 0.000013775 5 1 -0.000047620 -0.000001363 0.000007655 6 6 -0.000612942 0.000002950 0.000105490 7 1 -0.000054717 -0.000000215 0.000011680 8 6 -0.000608175 0.000009873 0.000115809 9 1 -0.000047594 0.000001506 0.000007644 10 1 -0.000055665 0.000001229 0.000013762 11 6 0.001177631 0.000016710 -0.000218606 12 1 0.000138878 -0.000010525 -0.000062592 13 1 0.000062717 -0.000011176 0.000026699 14 6 0.001177718 -0.000020134 -0.000218547 15 1 0.000062768 0.000010981 0.000026701 16 1 0.000138923 0.000010137 -0.000062593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177718 RMS 0.000305664 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 = 0.011452321 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05442 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349222 0.736007 -0.254805 2 1 0 -1.889251 1.187524 -1.092706 3 6 0 -0.755709 1.506790 0.660405 4 1 0 -0.775322 2.585975 0.624749 5 1 0 -0.206762 1.117934 1.506667 6 6 0 -1.351353 -0.732181 -0.254936 7 1 0 -1.892708 -1.181979 -1.092905 8 6 0 -0.760058 -1.504846 0.660123 9 1 0 -0.209966 -1.117736 1.506442 10 1 0 -0.782804 -2.583963 0.624276 11 6 0 2.013448 0.661064 -0.421875 12 1 0 2.428535 1.258713 0.377550 13 1 0 1.592005 1.256425 -1.220829 14 6 0 2.011629 -0.666563 -0.421715 15 1 0 1.588557 -1.260960 -1.220527 16 1 0 2.425081 -1.265155 0.377852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.127289 2.479144 1.079951 0.000000 5 H 2.133980 3.097152 1.081069 1.804490 0.000000 6 C 1.468189 2.162512 2.491110 3.480777 2.799332 7 H 2.162512 2.369506 3.405340 4.289098 3.858729 8 C 2.491111 3.405341 3.011640 4.091002 2.811005 9 H 2.799332 3.858729 2.811005 3.848958 2.235672 10 H 3.480777 4.289098 4.091002 5.169943 3.848958 11 C 3.367652 3.994775 3.091086 3.546539 2.976128 12 H 3.865818 4.561797 3.206394 3.476699 2.870456 13 H 3.139245 3.484294 3.018856 3.283002 3.270166 14 C 3.645598 4.370896 3.681388 4.409217 3.438656 15 H 3.681174 4.255180 4.085821 4.877692 4.039789 16 H 4.318596 5.176063 4.228586 5.013456 3.725579 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.645666 4.370943 3.681606 3.438910 4.409496 12 H 4.318709 5.176134 4.228976 3.726070 5.013954 13 H 3.681149 4.255044 4.085928 4.040019 4.877777 14 C 3.367754 3.994996 3.091172 2.976043 3.546741 15 H 3.139274 3.484498 3.018661 3.269794 3.282832 16 H 3.865997 4.562164 3.206592 2.870351 3.477140 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124277 0.000000 15 H 2.124278 3.099704 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 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): 3.9815931 2.4345105 1.7611576 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 135.7249983058 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000363 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230746704E-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 -0.000550704 -0.000000930 0.000097318 2 1 -0.000052596 0.000000128 0.000013364 3 6 -0.000489941 -0.000005072 0.000069088 4 1 -0.000044552 -0.000000714 0.000008745 5 1 -0.000035245 -0.000000627 0.000001226 6 6 -0.000550627 0.000002511 0.000097299 7 1 -0.000052592 0.000000020 0.000013365 8 6 -0.000489698 0.000006517 0.000068988 9 1 -0.000035222 0.000000734 0.000001213 10 1 -0.000044521 0.000000844 0.000008734 11 6 0.001001229 0.000025156 -0.000162905 12 1 0.000120330 -0.000016194 -0.000071043 13 1 0.000051210 -0.000016750 0.000044253 14 6 0.001001272 -0.000028069 -0.000162849 15 1 0.000051271 0.000016592 0.000044250 16 1 0.000120387 0.000015855 -0.000071045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001272 RMS 0.000259653 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 = 0.020480882 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31566 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360650 0.736030 -0.252711 2 1 0 -1.902809 1.187586 -1.089221 3 6 0 -0.765439 1.506660 0.661467 4 1 0 -0.785802 2.585861 0.626472 5 1 0 -0.213963 1.117725 1.506053 6 6 0 -1.362779 -0.732171 -0.252842 7 1 0 -1.906266 -1.182004 -1.089420 8 6 0 -0.769782 -1.504688 0.661183 9 1 0 -0.217161 -1.117504 1.505825 10 1 0 -0.793276 -2.583818 0.625996 11 6 0 2.033806 0.661018 -0.424917 12 1 0 2.462577 1.258632 0.367347 13 1 0 1.598651 1.256403 -1.216554 14 6 0 2.031990 -0.666577 -0.424757 15 1 0 1.595207 -1.260961 -1.216249 16 1 0 2.459127 -1.265169 0.367651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335616 2.111949 0.000000 4 H 2.127273 2.479210 1.079960 0.000000 5 H 2.133972 3.097181 1.081074 1.804462 0.000000 6 C 1.468202 2.162551 2.491012 3.480722 2.799215 7 H 2.162551 2.369593 3.405291 4.289117 3.858642 8 C 2.491012 3.405291 3.011351 4.090727 2.810656 9 H 2.799215 3.858642 2.810656 3.848575 2.235232 10 H 3.480723 4.289117 4.090727 5.169684 3.848575 11 C 3.399649 4.026849 3.119473 3.572202 2.998282 12 H 3.908280 4.602525 3.250863 3.518615 2.912109 13 H 3.155510 3.504450 3.029605 3.293906 3.273742 14 C 3.675175 4.400236 3.705192 4.429829 3.457755 15 H 3.695060 4.271725 4.093677 4.884963 4.042545 16 H 4.356643 5.212003 4.262299 5.042517 3.757600 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675238 4.400279 3.705402 3.457999 4.430099 12 H 4.356751 5.212069 4.262677 3.758078 5.043005 13 H 3.695028 4.271584 4.093775 4.042765 4.885039 14 C 3.399752 4.027071 3.119555 2.998193 3.572398 15 H 3.155543 3.504658 3.029410 3.273368 3.293732 16 H 3.908461 4.602893 3.251059 2.912002 3.519049 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 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): 3.9842366 2.3928231 1.7388903 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 135.4676192488 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000384 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859969707E-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 -0.000495243 0.000000302 0.000090200 2 1 -0.000050019 -0.000000232 0.000015334 3 6 -0.000392151 -0.000004121 0.000030039 4 1 -0.000035493 -0.000000551 0.000004820 5 1 -0.000025346 0.000000038 -0.000004847 6 6 -0.000495184 0.000001114 0.000090193 7 1 -0.000050016 0.000000371 0.000015339 8 6 -0.000391939 0.000005287 0.000029948 9 1 -0.000025326 0.000000040 -0.000004862 10 1 -0.000035468 0.000000655 0.000004811 11 6 0.000852105 0.000038272 -0.000116327 12 1 0.000100781 -0.000025115 -0.000086812 13 1 0.000045134 -0.000025503 0.000067631 14 6 0.000852091 -0.000040754 -0.000116270 15 1 0.000045215 0.000025368 0.000067624 16 1 0.000100860 0.000024826 -0.000086819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852105 RMS 0.000221682 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 = 0.036656616 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 = 7.57686 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372556 0.736051 -0.250495 2 1 0 -1.917910 1.187637 -1.084921 3 6 0 -0.774399 1.506562 0.661813 4 1 0 -0.795450 2.585777 0.627407 5 1 0 -0.219413 1.117576 1.504089 6 6 0 -1.374683 -0.732158 -0.250626 7 1 0 -1.921366 -1.182012 -1.085118 8 6 0 -0.778737 -1.504563 0.661527 9 1 0 -0.222603 -1.117338 1.503857 10 1 0 -0.802918 -2.583706 0.626928 11 6 0 2.053835 0.660975 -0.427356 12 1 0 2.499435 1.258555 0.355689 13 1 0 1.601886 1.256367 -1.209646 14 6 0 2.052022 -0.666592 -0.427194 15 1 0 1.598446 -1.260938 -1.209339 16 1 0 2.495989 -1.265197 0.355996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335584 2.111968 0.000000 4 H 2.127263 2.479270 1.079969 0.000000 5 H 2.133978 3.097220 1.081086 1.804441 0.000000 6 C 1.468211 2.162581 2.490935 3.480682 2.799141 7 H 2.162581 2.369652 3.405251 4.289134 3.858593 8 C 2.490935 3.405251 3.011129 4.090517 2.810403 9 H 2.799141 3.858593 2.810403 3.848296 2.234916 10 H 3.480683 4.289134 4.090517 5.169489 3.848296 11 C 3.431774 4.060114 3.146461 3.596640 3.017718 12 H 3.953831 4.646862 3.297455 3.562530 2.954798 13 H 3.168281 3.522676 3.035076 3.299896 3.271200 14 C 3.704910 4.430702 3.727893 4.449515 3.474553 15 H 3.705968 4.286696 4.097641 4.888926 4.040375 16 H 4.397552 5.251203 4.297861 5.073188 3.790663 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804441 0.000000 11 C 3.704969 4.430743 3.728094 3.474788 4.449776 12 H 4.397653 5.251265 4.298229 3.791127 5.073665 13 H 3.705930 4.286550 4.097730 4.040586 4.888993 14 C 3.431877 4.060337 3.146539 3.017623 3.596829 15 H 3.168318 3.522888 3.034880 3.270822 3.299719 16 H 3.954013 4.647231 3.297647 2.954690 3.562956 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124293 0.000000 15 H 2.124294 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 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): 3.9880840 2.3530072 1.7171718 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 135.2218098698 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673379711E-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=1.24D-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 -0.000446485 0.000002685 0.000084681 2 1 -0.000046989 -0.000000750 0.000017847 3 6 -0.000312445 -0.000005325 -0.000003063 4 1 -0.000028162 -0.000000570 0.000001755 5 1 -0.000017805 0.000000696 -0.000010874 6 6 -0.000446450 -0.000001416 0.000084689 7 1 -0.000046987 0.000000881 0.000017856 8 6 -0.000312251 0.000006266 -0.000003148 9 1 -0.000017789 -0.000000639 -0.000010892 10 1 -0.000028141 0.000000653 0.000001748 11 6 0.000727357 0.000058221 -0.000077428 12 1 0.000077838 -0.000038745 -0.000112368 13 1 0.000046486 -0.000038873 0.000099479 14 6 0.000727273 -0.000060341 -0.000077371 15 1 0.000046600 0.000038744 0.000099468 16 1 0.000077950 0.000038513 -0.000112379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727357 RMS 0.000191499 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 = 0.064393187 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 = 7.83803 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384839 0.736073 -0.248182 2 1 0 -1.934485 1.187680 -1.079791 3 6 0 -0.782469 1.506489 0.661393 4 1 0 -0.804168 2.585718 0.627530 5 1 0 -0.222940 1.117469 1.500668 6 6 0 -1.386966 -0.732144 -0.248313 7 1 0 -1.937943 -1.182008 -1.079986 8 6 0 -0.786802 -1.504465 0.661104 9 1 0 -0.226122 -1.117219 1.500432 10 1 0 -0.811630 -2.583621 0.627049 11 6 0 2.073324 0.660934 -0.429114 12 1 0 2.539328 1.258484 0.342121 13 1 0 1.601050 1.256315 -1.199492 14 6 0 2.071512 -0.666608 -0.428952 15 1 0 1.597614 -1.260886 -1.199184 16 1 0 2.535885 -1.265238 0.342429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335559 2.111989 0.000000 4 H 2.127260 2.479328 1.079978 0.000000 5 H 2.133998 3.097270 1.081107 1.804425 0.000000 6 C 1.468218 2.162604 2.490875 3.480655 2.799100 7 H 2.162604 2.369690 3.405222 4.289150 3.858575 8 C 2.490875 3.405222 3.010957 4.090358 2.810222 9 H 2.799100 3.858575 2.810222 3.848094 2.234690 10 H 3.480655 4.289150 4.090357 5.169344 3.848094 11 C 3.463708 4.094310 3.171706 3.619565 3.034026 12 H 4.002556 4.694874 3.346307 3.608597 2.998707 13 H 3.176661 3.538226 3.034245 3.300060 3.261454 14 C 3.734508 4.462060 3.749187 4.468032 3.488678 15 H 3.713121 4.299471 4.096938 4.888946 4.032392 16 H 4.441412 5.293743 4.335399 5.105595 3.824909 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734563 4.462100 3.749380 3.488901 4.468285 12 H 4.441508 5.293802 4.335756 3.825358 5.106062 13 H 3.713078 4.299322 4.097019 4.032593 4.889006 14 C 3.463812 4.094535 3.171779 3.033924 3.619749 15 H 3.176702 3.538445 3.034047 3.261070 3.299880 16 H 4.002739 4.695245 3.346495 2.998594 3.609016 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124311 3.099946 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804699 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): 3.9933007 2.3153951 1.6962015 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 134.9907658227 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630300317E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000404177 0.000006238 0.000081104 2 1 -0.000043533 -0.000001453 0.000021036 3 6 -0.000248626 -0.000008477 -0.000031610 4 1 -0.000022282 -0.000000741 -0.000000655 5 1 -0.000012467 0.000001407 -0.000017022 6 6 -0.000404167 -0.000005101 0.000081126 7 1 -0.000043531 0.000001574 0.000021052 8 6 -0.000248442 0.000009242 -0.000031693 9 1 -0.000012454 -0.000001364 -0.000017045 10 1 -0.000022264 0.000000807 -0.000000659 11 6 0.000624478 0.000087081 -0.000045062 12 1 0.000048628 -0.000058478 -0.000149764 13 1 0.000057790 -0.000058258 0.000141997 14 6 0.000624303 -0.000088903 -0.000045002 15 1 0.000057954 0.000058109 0.000141979 16 1 0.000048792 0.000058317 -0.000149781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624478 RMS 0.000169662 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 = 0.106069991 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09915 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397347 0.736093 -0.245808 2 1 0 -1.952341 1.187716 -1.073866 3 6 0 -0.789551 1.506433 0.660187 4 1 0 -0.811874 2.585675 0.626843 5 1 0 -0.224476 1.117392 1.495765 6 6 0 -1.399474 -0.732129 -0.245938 7 1 0 -1.955803 -1.181995 -1.074057 8 6 0 -0.793878 -1.504388 0.659896 9 1 0 -0.227649 -1.117135 1.495523 10 1 0 -0.819330 -2.583555 0.626361 11 6 0 2.092034 0.660896 -0.430144 12 1 0 2.582185 1.258419 0.326172 13 1 0 1.595716 1.256244 -1.185521 14 6 0 2.090224 -0.666625 -0.429981 15 1 0 1.592284 -1.260803 -1.185211 16 1 0 2.578745 -1.265295 0.326482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.335539 2.112014 0.000000 4 H 2.127264 2.479389 1.079988 0.000000 5 H 2.134031 3.097332 1.081135 1.804416 0.000000 6 C 1.468224 2.162622 2.490829 3.480639 2.799085 7 H 2.162622 2.369713 3.405201 4.289169 3.858582 8 C 2.490829 3.405201 3.010825 4.090237 2.810094 9 H 2.799085 3.858582 2.810094 3.847951 2.234529 10 H 3.480639 4.289169 4.090237 5.169236 3.847951 11 C 3.495056 4.129029 3.194884 3.640697 3.046922 12 H 4.054215 4.746264 3.397304 3.656726 3.043876 13 H 3.179944 3.550475 3.026340 3.293713 3.243713 14 C 3.763600 4.493940 3.768786 4.485143 3.499864 15 H 3.715907 4.309525 4.090993 4.884559 4.017968 16 H 4.488026 5.339380 4.374843 5.139698 3.860372 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763652 4.493980 3.768970 3.500074 4.485388 12 H 4.488117 5.339437 4.375189 3.860803 5.140154 13 H 3.715859 4.309376 4.091066 4.018157 4.884611 14 C 3.495161 4.129258 3.194953 3.046811 3.640877 15 H 3.179991 3.550702 3.026140 3.243321 3.293531 16 H 4.054399 4.746638 3.397487 3.043757 3.657137 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517050 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805087 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): 4.0000054 2.2803251 1.6761939 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 134.7777829862 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693664893E-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 -0.000368012 0.000010743 0.000079430 2 1 -0.000039767 -0.000002307 0.000024788 3 6 -0.000198759 -0.000013093 -0.000056349 4 1 -0.000017642 -0.000001018 -0.000002555 5 1 -0.000009069 0.000002175 -0.000023194 6 6 -0.000368027 -0.000009722 0.000079469 7 1 -0.000039760 0.000002419 0.000024812 8 6 -0.000198577 0.000013723 -0.000056429 9 1 -0.000009064 -0.000002145 -0.000023224 10 1 -0.000017625 0.000001073 -0.000002558 11 6 0.000541175 0.000125538 -0.000018382 12 1 0.000010700 -0.000084762 -0.000198807 13 1 0.000081187 -0.000084111 0.000195088 14 6 0.000540886 -0.000127116 -0.000018319 15 1 0.000081419 0.000083911 0.000195061 16 1 0.000010934 0.000084693 -0.000198832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541175 RMS 0.000157505 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 = 0.169536101 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 = 8.36026 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409895 0.736113 -0.243408 2 1 0 -1.971159 1.187747 -1.067243 3 6 0 -0.795612 1.506392 0.658232 4 1 0 -0.818542 2.585648 0.625396 5 1 0 -0.224117 1.117338 1.489472 6 6 0 -1.412022 -0.732114 -0.243537 7 1 0 -1.974626 -1.181974 -1.067429 8 6 0 -0.799934 -1.504329 0.657940 9 1 0 -0.227279 -1.117079 1.489224 10 1 0 -0.825993 -2.583508 0.624913 11 6 0 2.109762 0.660861 -0.430450 12 1 0 2.627549 1.258361 0.307451 13 1 0 1.585921 1.256154 -1.167348 14 6 0 2.107953 -0.666642 -0.430286 15 1 0 1.582492 -1.260687 -1.167037 16 1 0 2.624112 -1.265367 0.307762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.335525 2.112039 0.000000 4 H 2.127274 2.479451 1.079999 0.000000 5 H 2.134074 3.097403 1.081170 1.804412 0.000000 6 C 1.468229 2.162636 2.490795 3.480633 2.799091 7 H 2.162636 2.369724 3.405186 4.289191 3.858609 8 C 2.490795 3.405187 3.010724 4.090148 2.810008 9 H 2.799091 3.858609 2.810008 3.847853 2.234419 10 H 3.480633 4.289191 4.090148 5.169161 3.847853 11 C 3.525426 4.163776 3.215796 3.659860 3.056380 12 H 4.108179 4.800300 3.450014 3.706524 3.090155 13 H 3.177896 3.559146 3.011156 3.280690 3.217794 14 C 3.791820 4.525885 3.786507 4.500692 3.508077 15 H 3.714119 4.316622 4.079671 4.875661 3.996983 16 H 4.536841 5.387479 4.415879 5.175236 3.896938 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791869 4.525926 3.786683 3.508273 4.500930 12 H 4.536927 5.387535 4.416212 3.897351 5.175682 13 H 3.714067 4.316474 4.079736 3.997162 4.875708 14 C 3.525533 4.164009 3.215861 3.056259 3.660035 15 H 3.177948 3.559383 3.010956 3.217393 3.280509 16 H 4.108365 4.800677 3.450192 3.090028 3.706927 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100299 1.081483 1.805554 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): 4.0082211 2.2480266 1.6573218 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 134.5853449693 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830990075E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-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 -0.000337632 0.000015605 0.000079144 2 1 -0.000035930 -0.000003209 0.000028667 3 6 -0.000160981 -0.000018337 -0.000077268 4 1 -0.000014063 -0.000001333 -0.000004043 5 1 -0.000007208 0.000002936 -0.000028945 6 6 -0.000337672 -0.000014682 0.000079197 7 1 -0.000035922 0.000003310 0.000028702 8 6 -0.000160797 0.000018865 -0.000077348 9 1 -0.000007206 -0.000002911 -0.000028984 10 1 -0.000014048 0.000001378 -0.000004043 11 6 0.000475211 0.000171273 0.000003163 12 1 -0.000036397 -0.000116018 -0.000255108 13 1 0.000116808 -0.000114873 0.000254410 14 6 0.000474795 -0.000172659 0.000003227 15 1 0.000117122 0.000114591 0.000254371 16 1 -0.000036080 0.000116064 -0.000255143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475211 RMS 0.000155803 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 = 0.248253972 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62138 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422309 0.736134 -0.241014 2 1 0 -1.990548 1.187775 -1.060070 3 6 0 -0.800721 1.506363 0.655631 4 1 0 -0.824242 2.585632 0.623290 5 1 0 -0.222146 1.117304 1.482008 6 6 0 -1.424437 -0.732099 -0.241142 7 1 0 -1.994022 -1.181949 -1.060250 8 6 0 -0.805038 -1.504283 0.655336 9 1 0 -0.225297 -1.117047 1.481752 10 1 0 -0.831688 -2.583475 0.622808 11 6 0 2.126416 0.660829 -0.430103 12 1 0 2.674611 1.258309 0.285737 13 1 0 1.572283 1.256044 -1.144899 14 6 0 2.124610 -0.666658 -0.429938 15 1 0 1.568858 -1.260539 -1.144588 16 1 0 2.671178 -1.265450 0.286049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.335514 2.112065 0.000000 4 H 2.127287 2.479511 1.080010 0.000000 5 H 2.134124 3.097479 1.081210 1.804412 0.000000 6 C 1.468234 2.162647 2.490770 3.480635 2.799114 7 H 2.162647 2.369727 3.405177 4.289214 3.858650 8 C 2.490770 3.405178 3.010649 4.090086 2.809959 9 H 2.799114 3.858650 2.809959 3.847795 2.234353 10 H 3.480635 4.289214 4.090086 5.169112 3.847795 11 C 3.554557 4.198086 3.234483 3.677076 3.062724 12 H 4.163519 4.855912 3.503754 3.757354 3.137220 13 H 3.170946 3.564494 2.989267 3.261538 3.184315 14 C 3.818920 4.557467 3.802373 4.514688 3.513591 15 H 3.708130 4.320967 4.063427 4.862649 3.969992 16 H 4.587022 5.437099 4.457984 5.211768 3.934356 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081210 0.000000 10 H 2.127287 2.479511 1.080010 1.804413 0.000000 11 C 3.818967 4.557513 3.802540 3.513771 4.514921 12 H 4.587104 5.437157 4.458304 3.934747 5.212202 13 H 3.708075 4.320822 4.063485 3.970157 4.862691 14 C 3.554667 4.198326 3.234544 3.062592 3.677249 15 H 3.171006 3.564744 2.989067 3.183903 3.261360 16 H 4.163707 4.856293 3.503926 3.137084 3.757748 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126074 2.523761 3.100502 1.081631 1.806061 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): 4.0178464 2.2184913 1.6396458 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 134.4140551188 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016209184E-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 -0.000312530 0.000020016 0.000079409 2 1 -0.000032330 -0.000004007 0.000032029 3 6 -0.000133492 -0.000023169 -0.000093760 4 1 -0.000011394 -0.000001614 -0.000005175 5 1 -0.000006393 0.000003576 -0.000033611 6 6 -0.000312592 -0.000019180 0.000079480 7 1 -0.000032314 0.000004101 0.000032077 8 6 -0.000133308 0.000023628 -0.000093838 9 1 -0.000006400 -0.000003556 -0.000033662 10 1 -0.000011380 0.000001652 -0.000005173 11 6 0.000424317 0.000218666 0.000019830 12 1 -0.000089927 -0.000148441 -0.000310148 13 1 0.000161548 -0.000146732 0.000311447 14 6 0.000423776 -0.000219900 0.000019898 15 1 0.000161944 0.000146337 0.000311392 16 1 -0.000089525 0.000148623 -0.000310196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424317 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 = 0.333077378 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88253 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434483 0.736153 -0.238644 2 1 0 -2.010139 1.187801 -1.052522 3 6 0 -0.805055 1.506344 0.652534 4 1 0 -0.829144 2.585628 0.620673 5 1 0 -0.219002 1.117290 1.473682 6 6 0 -1.436611 -0.732085 -0.238770 7 1 0 -2.013622 -1.181920 -1.052693 8 6 0 -0.809367 -1.504251 0.652237 9 1 0 -0.222140 -1.117039 1.473417 10 1 0 -0.836587 -2.583455 0.620191 11 6 0 2.142072 0.660799 -0.429236 12 1 0 2.722392 1.258263 0.261038 13 1 0 1.555934 1.255915 -1.118457 14 6 0 2.140268 -0.666673 -0.429072 15 1 0 1.552514 -1.260363 -1.118147 16 1 0 2.718963 -1.265542 0.261348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094423 0.000000 3 C 1.335504 2.112087 0.000000 4 H 2.127303 2.479567 1.080023 0.000000 5 H 2.134178 3.097555 1.081252 1.804416 0.000000 6 C 1.468240 2.162657 2.490753 3.480643 2.799152 7 H 2.162657 2.369723 3.405172 4.289238 3.858704 8 C 2.490753 3.405172 3.010598 4.090049 2.809943 9 H 2.799152 3.858704 2.809943 3.847775 2.234331 10 H 3.480643 4.289238 4.090049 5.169089 3.847775 11 C 3.582422 4.231675 3.251266 3.692615 3.066619 12 H 4.219228 4.911950 3.557765 3.808497 3.184679 13 H 3.160192 3.567333 2.961991 3.237485 3.144646 14 C 3.844870 4.588425 3.816648 4.527343 3.516980 15 H 3.698885 4.323229 4.043279 4.846384 3.938156 16 H 4.637659 5.487217 4.500564 5.248780 3.972313 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.134178 3.097555 1.081252 0.000000 10 H 2.127303 2.479567 1.080023 1.804416 0.000000 11 C 3.844916 4.588475 3.816807 3.517143 4.527571 12 H 4.637737 5.487277 4.500871 3.972681 5.249202 13 H 3.698827 4.323088 4.043330 3.938308 4.846423 14 C 3.582535 4.231924 3.251324 3.066474 3.692787 15 H 3.160261 3.567598 2.961793 3.144223 3.237313 16 H 4.219418 4.912337 3.557932 3.184533 3.808884 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 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): 4.0286628 2.1914060 1.6230705 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 134.2619975855 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231652208E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000291867 0.000023291 0.000079391 2 1 -0.000029191 -0.000004575 0.000034313 3 6 -0.000114736 -0.000026734 -0.000105002 4 1 -0.000009528 -0.000001799 -0.000005957 5 1 -0.000006201 0.000003997 -0.000036616 6 6 -0.000291947 -0.000022523 0.000079474 7 1 -0.000029171 0.000004662 0.000034368 8 6 -0.000114556 0.000027143 -0.000105072 9 1 -0.000006213 -0.000003979 -0.000036673 10 1 -0.000009515 0.000001833 -0.000005952 11 6 0.000386246 0.000260692 0.000031670 12 1 -0.000144524 -0.000177285 -0.000354332 13 1 0.000209592 -0.000174915 0.000356560 14 6 0.000385600 -0.000261812 0.000031736 15 1 0.000210059 0.000174394 0.000356488 16 1 -0.000144047 0.000177611 -0.000354396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386246 RMS 0.000172993 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 = 0.420116842 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434117 0.736154 -0.238769 2 1 0 -2.009466 1.187802 -1.052814 3 6 0 -0.805004 1.506342 0.652586 4 1 0 -0.829066 2.585627 0.620714 5 1 0 -0.219284 1.117288 1.473923 6 6 0 -1.436245 -0.732086 -0.238895 7 1 0 -2.012948 -1.181924 -1.052985 8 6 0 -0.809316 -1.504249 0.652289 9 1 0 -0.222423 -1.117036 1.473658 10 1 0 -0.836509 -2.583454 0.620232 11 6 0 2.141682 0.660800 -0.429172 12 1 0 2.722965 1.258253 0.259090 13 1 0 1.554583 1.255896 -1.116395 14 6 0 2.139878 -0.666673 -0.429008 15 1 0 1.551163 -1.260340 -1.116085 16 1 0 2.719535 -1.265534 0.259401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.127286 2.479506 1.080024 0.000000 5 H 2.134102 3.097437 1.081215 1.804389 0.000000 6 C 1.468241 2.162641 2.490735 3.480634 2.799093 7 H 2.162641 2.369728 3.405124 4.289205 3.858609 8 C 2.490735 3.405124 3.010594 4.090045 2.809924 9 H 2.799093 3.858609 2.809924 3.847759 2.234326 10 H 3.480634 4.289205 4.090045 5.169086 3.847758 11 C 3.581657 4.230685 3.250862 3.692230 3.066645 12 H 4.219215 4.911411 3.558505 3.809149 3.186302 13 H 3.157956 3.565267 2.959674 3.235354 3.142541 14 C 3.844158 4.587512 3.816303 4.527030 3.517003 15 H 3.696967 4.321514 4.041566 4.844938 3.936463 16 H 4.637645 5.486731 4.501141 5.249244 3.973608 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804389 0.000000 11 C 3.844204 4.587562 3.816463 3.517166 4.527257 12 H 4.637722 5.486791 4.501448 3.973976 5.249666 13 H 3.696909 4.321373 4.041616 3.936614 4.844977 14 C 3.581770 4.230933 3.250920 3.066501 3.692402 15 H 3.158026 3.565533 2.959477 3.142119 3.235183 16 H 4.219405 4.911797 3.558671 3.186156 3.809536 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082173 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 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): 4.0288688 2.1921826 1.6234659 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 134.2733030450 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216807084E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000306495 0.000000558 0.000059508 2 1 -0.000041735 0.000000037 0.000016365 3 6 -0.000103987 -0.000000368 -0.000083702 4 1 -0.000009902 0.000000003 -0.000006035 5 1 0.000007315 0.000000013 -0.000018451 6 6 -0.000306533 0.000000304 0.000059564 7 1 -0.000041756 0.000000077 0.000016384 8 6 -0.000103863 0.000000700 -0.000083748 9 1 0.000007342 -0.000000027 -0.000018470 10 1 -0.000009897 0.000000028 -0.000006033 11 6 0.000389082 -0.000000247 0.000027733 12 1 0.000103248 -0.000000509 -0.000059042 13 1 -0.000037610 -0.000000715 0.000063632 14 6 0.000389134 -0.000000886 0.000027711 15 1 -0.000037599 0.000000824 0.000063628 16 1 0.000103257 0.000000209 -0.000059046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389134 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 = 0.0007625890 Magnitude of analytic gradient = 0.0007610921 Magnitude of difference = 0.0000048450 Angle between gradients (degrees)= 0.3466 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 = 0.692939114 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 = 9.14374 # 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 -1.446398 0.736174 -0.236312 2 1 0 -2.029649 1.187824 -1.044783 3 6 0 -0.808887 1.506336 0.649113 4 1 0 -0.833513 2.585635 0.617705 5 1 0 -0.215228 1.117298 1.464843 6 6 0 -1.448529 -0.732071 -0.236435 7 1 0 -2.033142 -1.181890 -1.044944 8 6 0 -0.813194 -1.504230 0.648814 9 1 0 -0.218353 -1.117055 1.464569 10 1 0 -0.840955 -2.583448 0.617225 11 6 0 2.156987 0.660770 -0.428007 12 1 0 2.769908 1.258223 0.233623 13 1 0 1.538379 1.255773 -1.088625 14 6 0 2.155185 -0.666688 -0.427845 15 1 0 1.534963 -1.260170 -1.088318 16 1 0 2.766482 -1.265641 0.233932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094438 0.000000 3 C 1.335495 2.112106 0.000000 4 H 2.127318 2.479614 1.080037 0.000000 5 H 2.134236 3.097631 1.081294 1.804421 0.000000 6 C 1.468246 2.162666 2.490743 3.480657 2.799204 7 H 2.162666 2.369716 3.405170 4.289261 3.858770 8 C 2.490743 3.405171 3.010569 4.090034 2.809960 9 H 2.799204 3.858770 2.809960 3.847793 2.234354 10 H 3.480657 4.289261 4.090034 5.169089 3.847793 11 C 3.609269 4.264519 3.266738 3.706982 3.068991 12 H 4.274414 4.967396 3.611366 3.859298 3.232150 13 H 3.147271 3.568944 2.931240 3.210291 3.100727 14 C 3.869897 4.618729 3.829829 4.539063 3.519052 15 H 3.687794 4.324469 4.020678 4.828086 3.903095 16 H 4.687937 5.536919 4.543071 5.285790 4.010503 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112106 0.000000 9 H 2.134236 3.097632 1.081295 0.000000 10 H 2.127318 2.479613 1.080037 1.804421 0.000000 11 C 3.869942 4.618786 3.829980 3.519197 4.539286 12 H 4.688010 5.536982 4.543363 4.010845 5.286201 13 H 3.687732 4.324334 4.020722 3.903232 4.828123 14 C 3.609386 4.264777 3.266794 3.068834 3.707155 15 H 3.147351 3.569228 2.931047 3.100296 3.210129 16 H 4.274607 4.967789 3.611528 3.231994 3.859680 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806934 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): 4.0403609 2.1661663 1.6073433 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 134.1247979589 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468444072E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274236 0.000025421 0.000078804 2 1 -0.000026384 -0.000004909 0.000035418 3 6 -0.000103613 -0.000028983 -0.000110605 4 1 -0.000008360 -0.000001902 -0.000006381 5 1 -0.000006552 0.000004207 -0.000037902 6 6 -0.000274331 -0.000024714 0.000078900 7 1 -0.000026358 0.000004991 0.000035483 8 6 -0.000103443 0.000029365 -0.000110665 9 1 -0.000006572 -0.000004190 -0.000037965 10 1 -0.000008349 0.000001932 -0.000006373 11 6 0.000358739 0.000284835 0.000038512 12 1 -0.000186703 -0.000193941 -0.000372671 13 1 0.000246900 -0.000190828 0.000374860 14 6 0.000358047 -0.000285872 0.000038567 15 1 0.000247402 0.000190198 0.000374769 16 1 -0.000186188 0.000194389 -0.000372751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374860 RMS 0.000179127 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 = 0.462185068 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445958 0.736174 -0.236470 2 1 0 -2.028829 1.187825 -1.045161 3 6 0 -0.808843 1.506333 0.649188 4 1 0 -0.833439 2.585634 0.617766 5 1 0 -0.215592 1.117296 1.465164 6 6 0 -1.448089 -0.732073 -0.236594 7 1 0 -2.032321 -1.181894 -1.045323 8 6 0 -0.813150 -1.504228 0.648890 9 1 0 -0.218718 -1.117052 1.464890 10 1 0 -0.840880 -2.583447 0.617286 11 6 0 2.156533 0.660771 -0.427935 12 1 0 2.770400 1.258211 0.231449 13 1 0 1.536986 1.255752 -1.086329 14 6 0 2.154731 -0.666688 -0.427773 15 1 0 1.533571 -1.260145 -1.086022 16 1 0 2.766975 -1.265630 0.231757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335460 2.112021 0.000000 4 H 2.127299 2.479547 1.080038 0.000000 5 H 2.134154 3.097504 1.081255 1.804393 0.000000 6 C 1.468248 2.162648 2.490724 3.480647 2.799141 7 H 2.162648 2.369722 3.405119 4.289225 3.858668 8 C 2.490724 3.405119 3.010564 4.090030 2.809940 9 H 2.799141 3.858668 2.809941 3.847776 2.234350 10 H 3.480647 4.289225 4.090030 5.169086 3.847776 11 C 3.608363 4.263333 3.266286 3.706551 3.069074 12 H 4.274242 4.966617 3.612070 3.859915 3.233892 13 H 3.144865 3.566699 2.928775 3.208027 3.098518 14 C 3.869054 4.617636 3.829443 4.538712 3.519124 15 H 3.685731 4.322605 4.018863 4.826556 3.901326 16 H 4.687777 5.536217 4.543622 5.286229 4.011899 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134153 3.097504 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804393 0.000000 11 C 3.869098 4.617692 3.829594 3.519270 4.538935 12 H 4.687850 5.536279 4.543915 4.012241 5.286639 13 H 3.685670 4.322470 4.018906 3.901463 4.826593 14 C 3.608480 4.263591 3.266342 3.068918 3.706724 15 H 3.144945 3.566982 2.928582 3.098087 3.207866 16 H 4.274435 4.967010 3.612232 3.233737 3.860297 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099611 1.080997 1.804953 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): 4.0405429 2.1670475 1.6078028 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 134.1373870891 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450950681E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 -0.000290726 0.000000577 0.000057049 2 1 -0.000040035 0.000000026 0.000016143 3 6 -0.000091448 -0.000000148 -0.000086879 4 1 -0.000008734 0.000000022 -0.000006401 5 1 0.000007880 0.000000066 -0.000018614 6 6 -0.000290774 0.000000236 0.000057115 7 1 -0.000040057 0.000000083 0.000016166 8 6 -0.000091339 0.000000444 -0.000086913 9 1 0.000007908 -0.000000082 -0.000018633 10 1 -0.000008732 0.000000005 -0.000006395 11 6 0.000361881 -0.000000010 0.000033321 12 1 0.000098776 -0.000000645 -0.000063311 13 1 -0.000037673 -0.000000870 0.000068703 14 6 0.000361943 -0.000001042 0.000033273 15 1 -0.000037659 0.000000982 0.000068694 16 1 0.000098787 0.000000356 -0.000063319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361943 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 = 0.0007206575 Magnitude of analytic gradient = 0.0007184485 Magnitude of difference = 0.0000063869 Angle between gradients (degrees)= 0.4772 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 = 0.765738387 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 = 9.40497 # 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 -1.458094 0.736194 -0.234003 2 1 0 -2.048896 1.187845 -1.036991 3 6 0 -0.812494 1.506336 0.645543 4 1 0 -0.837617 2.585652 0.614552 5 1 0 -0.211323 1.117328 1.455821 6 6 0 -1.460227 -0.732059 -0.234124 7 1 0 -2.052400 -1.181860 -1.037141 8 6 0 -0.816797 -1.504219 0.645244 9 1 0 -0.214435 -1.117092 1.455538 10 1 0 -0.845058 -2.583452 0.614075 11 6 0 2.171471 0.660742 -0.426605 12 1 0 2.816531 1.258186 0.203842 13 1 0 1.520875 1.255622 -1.056138 14 6 0 2.169672 -0.666702 -0.426445 15 1 0 1.517467 -1.259967 -1.055836 16 1 0 2.813111 -1.265741 0.204145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.335485 2.112119 0.000000 4 H 2.127330 2.479648 1.080053 0.000000 5 H 2.134293 3.097703 1.081335 1.804427 0.000000 6 C 1.468254 2.162674 2.490740 3.480675 2.799269 7 H 2.162674 2.369708 3.405171 4.289281 3.858846 8 C 2.490740 3.405171 3.010558 4.090039 2.810008 9 H 2.799269 3.858846 2.810008 3.847848 2.234422 10 H 3.480675 4.289281 4.090039 5.169109 3.847847 11 C 3.635455 4.296732 3.281552 3.720739 3.070782 12 H 4.328580 5.021653 3.664219 3.909431 3.279511 13 H 3.133683 3.570466 2.898826 3.181615 3.054435 14 C 3.894333 4.648487 3.842469 4.550304 3.520628 15 H 3.676143 4.325631 3.996979 4.808888 3.866351 16 H 4.737394 5.585662 4.585221 5.322544 4.048815 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112119 0.000000 9 H 2.134293 3.097703 1.081335 0.000000 10 H 2.127330 2.479647 1.080053 1.804427 0.000000 11 C 3.894377 4.648551 3.842611 3.520753 4.550523 12 H 4.737462 5.585728 4.585498 4.049129 5.322942 13 H 3.676079 4.325503 3.997016 3.866470 4.808923 14 C 3.635577 4.297002 3.281608 3.070615 3.720915 15 H 3.133777 3.570770 2.898641 3.053997 3.181468 16 H 4.328777 5.022054 3.664379 3.279346 3.909809 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 1.081899 1.807285 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): 4.0526083 2.1421059 1.5921690 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 133.9969264298 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000403 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728774574E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000258836 0.000025783 0.000076837 2 1 -0.000024101 -0.000004904 0.000034868 3 6 -0.000098806 -0.000029216 -0.000109722 4 1 -0.000007802 -0.000001865 -0.000006421 5 1 -0.000007086 0.000004126 -0.000037000 6 6 -0.000258938 -0.000025123 0.000076942 7 1 -0.000024072 0.000004981 0.000034938 8 6 -0.000098651 0.000029584 -0.000109766 9 1 -0.000007112 -0.000004108 -0.000037065 10 1 -0.000007792 0.000001895 -0.000006411 11 6 0.000339811 0.000302717 0.000040312 12 1 -0.000226958 -0.000206501 -0.000379756 13 1 0.000283572 -0.000202483 0.000380930 14 6 0.000339103 -0.000303694 0.000040354 15 1 0.000284089 0.000201734 0.000380817 16 1 -0.000226422 0.000207077 -0.000379856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380930 RMS 0.000184082 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 = 0.511731555 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457593 0.736194 -0.234189 2 1 0 -2.047958 1.187847 -1.037444 3 6 0 -0.812453 1.506334 0.645642 4 1 0 -0.837543 2.585651 0.614632 5 1 0 -0.211751 1.117327 1.456216 6 6 0 -1.459726 -0.732060 -0.234310 7 1 0 -2.051461 -1.181863 -1.037595 8 6 0 -0.816757 -1.504217 0.645343 9 1 0 -0.214864 -1.117091 1.455934 10 1 0 -0.844984 -2.583451 0.614155 11 6 0 2.170963 0.660743 -0.426529 12 1 0 2.816945 1.258173 0.201445 13 1 0 1.519461 1.255601 -1.053624 14 6 0 2.169164 -0.666702 -0.426369 15 1 0 1.516053 -1.259943 -1.053322 16 1 0 2.813525 -1.265729 0.201748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.127311 2.479580 1.080054 0.000000 5 H 2.134211 3.097575 1.081296 1.804399 0.000000 6 C 1.468256 2.162657 2.490720 3.480664 2.799206 7 H 2.162657 2.369713 3.405119 4.289244 3.858744 8 C 2.490721 3.405119 3.010554 4.090036 2.809990 9 H 2.799207 3.858744 2.809990 3.847833 2.234420 10 H 3.480664 4.289244 4.090036 5.169108 3.847832 11 C 3.634434 4.295387 3.281059 3.720268 3.070916 12 H 4.328269 5.020664 3.664891 3.910014 3.281354 13 H 3.131152 3.568099 2.896239 3.179242 3.052133 14 C 3.893381 4.647244 3.842048 4.549920 3.520744 15 H 3.673977 4.323667 3.995085 4.807294 3.864518 16 H 4.737107 5.584769 4.585749 5.322959 4.050301 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081296 0.000000 10 H 2.127311 2.479579 1.080054 1.804400 0.000000 11 C 3.893425 4.647308 3.842191 3.520871 4.550138 12 H 4.737175 5.584834 4.586025 4.050615 5.323357 13 H 3.673912 4.323538 3.995122 3.864639 4.807329 14 C 3.634557 4.295656 3.281116 3.070750 3.720445 15 H 3.131246 3.568403 2.896055 3.051696 3.179096 16 H 4.328467 5.021065 3.665051 3.281191 3.910391 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099624 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099623 1.081002 1.805179 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): 4.0527622 2.1430668 1.5926788 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 134.0104871505 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709210856E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000276011 0.000000598 0.000054802 2 1 -0.000037928 0.000000016 0.000015566 3 6 -0.000086444 0.000000040 -0.000085026 4 1 -0.000008179 0.000000040 -0.000006368 5 1 0.000007322 0.000000117 -0.000017980 6 6 -0.000276064 0.000000170 0.000054874 7 1 -0.000037949 0.000000087 0.000015589 8 6 -0.000086356 0.000000241 -0.000085046 9 1 0.000007347 -0.000000131 -0.000017998 10 1 -0.000008178 -0.000000014 -0.000006360 11 6 0.000343161 0.000000252 0.000033725 12 1 0.000092347 -0.000000814 -0.000065762 13 1 -0.000034343 -0.000001026 0.000071064 14 6 0.000343240 -0.000001247 0.000033642 15 1 -0.000034327 0.000001130 0.000071050 16 1 0.000092362 0.000000542 -0.000065775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343240 RMS 0.000098758 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 = 0.0006871103 Magnitude of analytic gradient = 0.0006842126 Magnitude of difference = 0.0000079456 Angle between gradients (degrees)= 0.6182 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822087703 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 = 9.66618 # 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 -1.469679 0.736215 -0.231694 2 1 0 -2.067802 1.187867 -1.029262 3 6 0 -0.816191 1.506344 0.642003 4 1 0 -0.841760 2.585677 0.611378 5 1 0 -0.207789 1.117380 1.446937 6 6 0 -1.471815 -0.732048 -0.231812 7 1 0 -2.071317 -1.181830 -1.029401 8 6 0 -0.820490 -1.504215 0.641702 9 1 0 -0.210889 -1.117151 1.446645 10 1 0 -0.849201 -2.583464 0.610906 11 6 0 2.185940 0.660714 -0.425225 12 1 0 2.861672 1.258149 0.172262 13 1 0 1.504853 1.255472 -1.021968 14 6 0 2.184144 -0.666716 -0.425069 15 1 0 1.501452 -1.259769 -1.021676 16 1 0 2.858259 -1.265837 0.172557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.335475 2.112128 0.000000 4 H 2.127337 2.479668 1.080070 0.000000 5 H 2.134351 3.097769 1.081372 1.804432 0.000000 6 C 1.468264 2.162683 2.490741 3.480695 2.799346 7 H 2.162683 2.369699 3.405174 4.289298 3.858931 8 C 2.490742 3.405174 3.010563 4.090060 2.810083 9 H 2.799346 3.858931 2.810083 3.847936 2.234533 10 H 3.480695 4.289298 4.090060 5.169147 3.847935 11 C 3.661517 4.328633 3.296491 3.734568 3.073023 12 H 4.381347 5.074279 3.716037 3.958607 3.326590 13 H 3.121218 3.573301 2.866876 3.153388 3.007940 14 C 3.918677 4.677988 3.855236 4.561621 3.522605 15 H 3.665466 4.327881 3.973748 4.790090 3.829672 16 H 4.785674 5.633037 4.626764 5.358812 4.087103 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 C 1.335475 2.112128 0.000000 9 H 2.134351 3.097770 1.081372 0.000000 10 H 2.127337 2.479667 1.080070 1.804433 0.000000 11 C 3.918719 4.678058 3.855369 3.522710 4.561835 12 H 4.785736 5.633105 4.627024 4.087387 5.359196 13 H 3.665397 4.327758 3.973776 3.829773 4.790124 14 C 3.661646 4.328915 3.296549 3.072847 3.734750 15 H 3.121328 3.573627 2.866705 3.007500 3.153262 16 H 4.381550 5.074690 3.716197 3.326421 3.958984 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083384 0.000000 16 H 2.126254 2.523988 3.100903 1.081912 1.807527 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): 4.0650351 2.1184309 1.5771757 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 133.8718007392 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000402 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018830572E-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 -0.000244079 0.000024835 0.000073566 2 1 -0.000022023 -0.000004651 0.000032965 3 6 -0.000099146 -0.000027994 -0.000102816 4 1 -0.000007729 -0.000001751 -0.000006086 5 1 -0.000007876 0.000003833 -0.000034361 6 6 -0.000244183 -0.000024214 0.000073671 7 1 -0.000021995 0.000004722 0.000033032 8 6 -0.000099008 0.000028357 -0.000102841 9 1 -0.000007902 -0.000003813 -0.000034420 10 1 -0.000007721 0.000001780 -0.000006073 11 6 0.000326865 0.000305160 0.000037182 12 1 -0.000253137 -0.000208559 -0.000366398 13 1 0.000306930 -0.000203658 0.000366014 14 6 0.000326187 -0.000306098 0.000037205 15 1 0.000307429 0.000202815 0.000365881 16 1 -0.000252614 0.000209235 -0.000366519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366519 RMS 0.000182874 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 = 0.553036388 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469141 0.736215 -0.231902 2 1 0 -2.066793 1.187868 -1.029770 3 6 0 -0.816148 1.506343 0.642114 4 1 0 -0.841682 2.585677 0.611465 5 1 0 -0.208251 1.117381 1.447381 6 6 0 -1.471276 -0.732049 -0.232020 7 1 0 -2.070307 -1.181834 -1.029910 8 6 0 -0.820448 -1.504214 0.641813 9 1 0 -0.211352 -1.117151 1.447090 10 1 0 -0.849123 -2.583465 0.610993 11 6 0 2.185395 0.660715 -0.425140 12 1 0 2.862033 1.258135 0.169694 13 1 0 1.503424 1.255455 -1.019276 14 6 0 2.183599 -0.666716 -0.424984 15 1 0 1.500024 -1.259747 -1.018984 16 1 0 2.858620 -1.265824 0.169989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112045 0.000000 4 H 2.127319 2.479601 1.080071 0.000000 5 H 2.134273 3.097648 1.081335 1.804407 0.000000 6 C 1.468265 2.162667 2.490723 3.480684 2.799287 7 H 2.162667 2.369704 3.405124 4.289262 3.858835 8 C 2.490723 3.405125 3.010560 4.090059 2.810068 9 H 2.799288 3.858835 2.810069 3.847924 2.234534 10 H 3.480685 4.289263 4.090059 5.169147 3.847924 11 C 3.660420 4.327190 3.295963 3.734063 3.073177 12 H 4.380953 5.073162 3.716692 3.959171 3.328504 13 H 3.118607 3.570872 2.864189 3.150926 3.005544 14 C 3.917653 4.676653 3.854785 4.561208 3.522740 15 H 3.663236 4.325866 3.971794 4.788449 3.827779 16 H 4.785309 5.632026 4.627281 5.359216 4.088653 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081335 0.000000 10 H 2.127319 2.479601 1.080071 1.804408 0.000000 11 C 3.917695 4.676722 3.854919 3.522846 4.561422 12 H 4.785371 5.632093 4.627541 4.088938 5.359599 13 H 3.663166 4.325742 3.971822 3.827881 4.788482 14 C 3.660549 4.327471 3.296022 3.073003 3.734244 15 H 3.118718 3.571198 2.864018 3.005105 3.150800 16 H 4.381156 5.073572 3.716851 3.328335 3.959547 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805401 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099638 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805402 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): 4.0651656 2.1194395 1.5777170 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 133.8858326311 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999106179E-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 -0.000261036 0.000000605 0.000052367 2 1 -0.000035323 0.000000011 0.000014579 3 6 -0.000087497 0.000000179 -0.000078270 4 1 -0.000008113 0.000000052 -0.000005945 5 1 0.000005795 0.000000158 -0.000016548 6 6 -0.000261090 0.000000118 0.000052443 7 1 -0.000035344 0.000000084 0.000014602 8 6 -0.000087426 0.000000105 -0.000078272 9 1 0.000005818 -0.000000167 -0.000016565 10 1 -0.000008114 -0.000000026 -0.000005935 11 6 0.000330231 0.000000523 0.000029416 12 1 0.000084085 -0.000000990 -0.000065648 13 1 -0.000028218 -0.000001156 0.000070084 14 6 0.000330326 -0.000001478 0.000029296 15 1 -0.000028198 0.000001243 0.000070063 16 1 0.000084103 0.000000740 -0.000065667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330326 RMS 0.000094336 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 = 0.0006569103 Magnitude of analytic gradient = 0.0006535810 Magnitude of difference = 0.0000090758 Angle between gradients (degrees)= 0.7383 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 = 0.856041652 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 = 9.92734 # 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 -1.481244 0.736236 -0.229377 2 1 0 -2.086270 1.187889 -1.021737 3 6 0 -0.820268 1.506358 0.638658 4 1 0 -0.846224 2.585709 0.608342 5 1 0 -0.205101 1.117451 1.438505 6 6 0 -1.483382 -0.732037 -0.229491 7 1 0 -2.089796 -1.181803 -1.021863 8 6 0 -0.824565 -1.504216 0.638358 9 1 0 -0.208190 -1.117226 1.438205 10 1 0 -0.853666 -2.583482 0.607875 11 6 0 2.200767 0.660685 -0.424043 12 1 0 2.904986 1.258109 0.139552 13 1 0 1.491400 1.255334 -0.987130 14 6 0 2.198976 -0.666730 -0.423893 15 1 0 1.488009 -1.259589 -0.986850 16 1 0 2.901582 -1.265925 0.139836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.335463 2.112131 0.000000 4 H 2.127339 2.479672 1.080088 0.000000 5 H 2.134407 3.097830 1.081404 1.804437 0.000000 6 C 1.468275 2.162694 2.490746 3.480715 2.799431 7 H 2.162694 2.369694 3.405179 4.289311 3.859022 8 C 2.490746 3.405179 3.010578 4.090093 2.810179 9 H 2.799432 3.859022 2.810180 3.848050 2.234679 10 H 3.480715 4.289311 4.090093 5.169197 3.848049 11 C 3.687927 4.360489 3.312272 3.749092 3.076673 12 H 4.432547 5.125053 3.766730 4.006728 3.373382 13 H 3.111312 3.578473 2.837254 3.127286 2.963247 14 C 3.943370 4.707479 3.868742 4.573523 3.525821 15 H 3.656986 4.332071 3.952327 4.772798 3.794639 16 H 4.832611 5.678831 4.667606 5.394500 4.125349 6 7 8 9 10 6 C 0.000000 7 H 1.094478 0.000000 8 C 1.335463 2.112131 0.000000 9 H 2.134407 3.097830 1.081404 0.000000 10 H 2.127339 2.479672 1.080088 1.804437 0.000000 11 C 3.943409 4.707556 3.868866 3.525905 4.573733 12 H 4.832665 5.678900 4.667847 4.125601 5.394869 13 H 3.656910 4.331952 3.952344 3.794720 4.772828 14 C 3.688064 4.360784 3.312334 3.076492 3.749281 15 H 3.111442 3.578822 2.837101 2.962811 3.127185 16 H 4.432758 5.125473 3.766892 3.373211 4.007107 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807664 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.124201 3.100872 2.514926 1.083455 0.000000 16 H 2.126247 2.524036 3.100873 1.081887 1.807664 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): 4.0772558 2.0944715 1.5620520 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 133.7432438490 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000404 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348546219E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.000228987 0.000022593 0.000068663 2 1 -0.000020151 -0.000004162 0.000029761 3 6 -0.000102614 -0.000025371 -0.000090642 4 1 -0.000007981 -0.000001566 -0.000005420 5 1 -0.000008649 0.000003351 -0.000030224 6 6 -0.000229086 -0.000022012 0.000068767 7 1 -0.000020125 0.000004228 0.000029825 8 6 -0.000102496 0.000025740 -0.000090647 9 1 -0.000008674 -0.000003329 -0.000030280 10 1 -0.000007973 0.000001595 -0.000005406 11 6 0.000316885 0.000294467 0.000029943 12 1 -0.000264635 -0.000201564 -0.000337300 13 1 0.000315958 -0.000196020 0.000335302 14 6 0.000316272 -0.000295375 0.000029944 15 1 0.000316411 0.000195115 0.000335154 16 1 -0.000264155 0.000202310 -0.000337441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337441 RMS 0.000175911 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 = 0.580029807 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480702 0.736236 -0.229594 2 1 0 -2.085262 1.187890 -1.022264 3 6 0 -0.820218 1.506358 0.638767 4 1 0 -0.846138 2.585710 0.608423 5 1 0 -0.205554 1.117454 1.438958 6 6 0 -1.482840 -0.732038 -0.229708 7 1 0 -2.088787 -1.181806 -1.022391 8 6 0 -0.824515 -1.504216 0.638467 9 1 0 -0.208644 -1.117227 1.438659 10 1 0 -0.853579 -2.583483 0.607956 11 6 0 2.200211 0.660687 -0.423946 12 1 0 2.905306 1.258094 0.136887 13 1 0 1.489995 1.255321 -0.984326 14 6 0 2.198420 -0.666730 -0.423797 15 1 0 1.486604 -1.259572 -0.984046 16 1 0 2.901902 -1.265911 0.137170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.127322 2.479611 1.080090 0.000000 5 H 2.134337 3.097721 1.081372 1.804415 0.000000 6 C 1.468276 2.162679 2.490730 3.480705 2.799380 7 H 2.162679 2.369698 3.405134 4.289278 3.858937 8 C 2.490730 3.405134 3.010577 4.090094 2.810169 9 H 2.799380 3.858938 2.810169 3.848043 2.234683 10 H 3.480705 4.289279 4.090093 5.169199 3.848043 11 C 3.686814 4.359037 3.311723 3.748566 3.076809 12 H 4.432123 5.123897 3.767366 4.007274 3.375296 13 H 3.108715 3.576094 2.834525 3.124789 2.960777 14 C 3.942330 4.706135 3.868272 4.573093 3.525941 15 H 3.654771 4.330098 3.950356 4.771146 3.792703 16 H 4.832217 5.677783 4.668110 5.394893 4.126907 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097721 1.081372 0.000000 10 H 2.127322 2.479610 1.080090 1.804415 0.000000 11 C 3.942369 4.706210 3.868396 3.526026 4.573303 12 H 4.832271 5.677852 4.668351 4.127160 5.395261 13 H 3.654695 4.329979 3.950374 3.792785 4.771176 14 C 3.686951 4.359330 3.311785 3.076629 3.748754 15 H 3.108845 3.576442 2.834373 2.960343 3.124688 16 H 4.432333 5.124317 3.767528 3.375126 4.007652 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 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): 4.0773760 2.0954804 1.5625963 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 133.7571681353 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330336260E-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 -0.000244777 0.000000585 0.000049364 2 1 -0.000032231 0.000000010 0.000013188 3 6 -0.000092498 0.000000258 -0.000067439 4 1 -0.000008371 0.000000056 -0.000005186 5 1 0.000003585 0.000000178 -0.000014440 6 6 -0.000244829 0.000000091 0.000049443 7 1 -0.000032250 0.000000075 0.000013211 8 6 -0.000092441 0.000000041 -0.000067424 9 1 0.000003605 -0.000000182 -0.000014455 10 1 -0.000008374 -0.000000030 -0.000005174 11 6 0.000320055 0.000000715 0.000021532 12 1 0.000074639 -0.000001104 -0.000062774 13 1 -0.000020478 -0.000001206 0.000065800 14 6 0.000320161 -0.000001641 0.000021379 15 1 -0.000020457 0.000001271 0.000065774 16 1 0.000074659 0.000000882 -0.000062798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320161 RMS 0.000089952 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 = 0.0006264797 Magnitude of analytic gradient = 0.0006232080 Magnitude of difference = 0.0000093259 Angle between gradients (degrees)= 0.8008 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 = 0.872967125 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 = 10.18841 # 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 -1.492846 0.736258 -0.227055 2 1 0 -2.104205 1.187913 -1.014554 3 6 0 -0.824958 1.506375 0.635658 4 1 0 -0.851236 2.585743 0.605589 5 1 0 -0.203639 1.117534 1.430803 6 6 0 -1.494987 -0.732027 -0.227164 7 1 0 -2.107742 -1.181779 -1.014667 8 6 0 -0.829252 -1.504217 0.635359 9 1 0 -0.206717 -1.117309 1.430496 10 1 0 -0.858679 -2.583500 0.605129 11 6 0 2.216239 0.660656 -0.423204 12 1 0 2.946252 1.258063 0.106456 13 1 0 1.481299 1.255215 -0.952640 14 6 0 2.214453 -0.666746 -0.423063 15 1 0 1.477920 -1.259438 -0.952376 16 1 0 2.942858 -1.266001 0.106724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094489 0.000000 3 C 1.335451 2.112129 0.000000 4 H 2.127335 2.479662 1.080107 0.000000 5 H 2.134460 3.097882 1.081430 1.804439 0.000000 6 C 1.468287 2.162706 2.490752 3.480732 2.799520 7 H 2.162706 2.369695 3.405184 4.289320 3.859116 8 C 2.490752 3.405185 3.010595 4.090128 2.810285 9 H 2.799520 3.859116 2.810286 3.848178 2.234845 10 H 3.480732 4.289320 4.090128 5.169249 3.848178 11 C 3.715037 4.392485 3.329460 3.764807 3.082514 12 H 4.482087 5.173847 3.816247 4.053737 3.419863 13 H 3.105050 3.586670 2.811511 3.104690 2.922118 14 C 3.968742 4.737133 3.883473 4.586422 3.530956 15 H 3.651622 4.338779 3.933804 4.757903 3.762602 16 H 4.878106 5.722918 4.707683 5.429544 4.163517 6 7 8 9 10 6 C 0.000000 7 H 1.094489 0.000000 8 C 1.335451 2.112130 0.000000 9 H 2.134460 3.097883 1.081430 0.000000 10 H 2.127335 2.479661 1.080107 1.804440 0.000000 11 C 3.968778 4.737215 3.883587 3.531017 4.586626 12 H 4.878152 5.722989 4.707904 4.163734 5.429897 13 H 3.651538 4.338664 3.933810 3.762659 4.757928 14 C 3.715183 4.392793 3.329528 3.082329 3.765006 15 H 3.105200 3.587043 2.811380 2.921691 3.104618 16 H 4.482307 5.174280 3.816414 3.419693 4.054120 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807699 0.000000 14 C 1.327404 2.126219 2.124124 0.000000 15 H 2.124123 3.100795 2.514656 1.083484 0.000000 16 H 2.126219 2.524066 3.100796 1.081829 1.807700 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): 4.0889071 2.0697520 1.5465813 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 133.6063220126 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000407 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726401910E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000212744 0.000019407 0.000062189 2 1 -0.000018407 -0.000003515 0.000025631 3 6 -0.000106762 -0.000021763 -0.000075044 4 1 -0.000008341 -0.000001343 -0.000004528 5 1 -0.000009208 0.000002759 -0.000025202 6 6 -0.000212835 -0.000018868 0.000062293 7 1 -0.000018383 0.000003576 0.000025693 8 6 -0.000106658 0.000022141 -0.000075036 9 1 -0.000009230 -0.000002735 -0.000025254 10 1 -0.000008335 0.000001373 -0.000004513 11 6 0.000306454 0.000272516 0.000020239 12 1 -0.000260740 -0.000186694 -0.000297145 13 1 0.000309596 -0.000180971 0.000293956 14 6 0.000305929 -0.000273399 0.000020215 15 1 0.000309988 0.000180054 0.000293802 16 1 -0.000260322 0.000187463 -0.000297295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309988 RMS 0.000163765 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 = 0.587922474 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492332 0.736258 -0.227269 2 1 0 -2.103257 1.187913 -1.015065 3 6 0 -0.824898 1.506376 0.635753 4 1 0 -0.851141 2.585746 0.605653 5 1 0 -0.204049 1.117539 1.431230 6 6 0 -1.494472 -0.732028 -0.227379 7 1 0 -2.106793 -1.181782 -1.015179 8 6 0 -0.829192 -1.504219 0.635454 9 1 0 -0.207127 -1.117313 1.430923 10 1 0 -0.858583 -2.583503 0.605193 11 6 0 2.215698 0.660658 -0.423096 12 1 0 2.946550 1.258049 0.103765 13 1 0 1.479948 1.255207 -0.949790 14 6 0 2.213913 -0.666746 -0.422954 15 1 0 1.476568 -1.259425 -0.949526 16 1 0 2.943155 -1.265988 0.104034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094460 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.127320 2.479608 1.080108 0.000000 5 H 2.134401 3.097790 1.081403 1.804421 0.000000 6 C 1.468288 2.162693 2.490739 3.480724 2.799478 7 H 2.162693 2.369698 3.405146 4.289292 3.859045 8 C 2.490739 3.405147 3.010597 4.090132 2.810280 9 H 2.799478 3.859045 2.810281 3.848177 2.234854 10 H 3.480724 4.289292 4.090131 5.169254 3.848176 11 C 3.713967 4.391104 3.328907 3.764278 3.082603 12 H 4.481687 5.172741 3.816870 4.054272 3.421721 13 H 3.102546 3.584431 2.808798 3.102211 2.919598 14 C 3.967740 4.735853 3.883000 4.585988 3.531035 15 H 3.649489 4.336924 3.931858 4.756275 3.760642 16 H 4.877735 5.721913 4.708179 5.429932 4.165039 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097790 1.081403 0.000000 10 H 2.127320 2.479608 1.080108 1.804422 0.000000 11 C 3.967775 4.735935 3.883113 3.531097 4.586192 12 H 4.877780 5.721983 4.708401 4.165257 5.430284 13 H 3.649405 4.336808 3.931864 3.760700 4.756300 14 C 3.714112 4.391411 3.328975 3.082419 3.764476 15 H 3.102696 3.584804 2.808668 2.919172 3.102139 16 H 4.481907 5.173172 3.817036 3.421553 4.054654 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123714 3.099669 2.514634 1.082693 0.000000 16 H 2.125799 2.524039 3.099668 1.081019 1.805799 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): 4.0890298 2.0707160 1.5471016 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 133.6196058572 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710893058E-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 -0.000226615 0.000000538 0.000045551 2 1 -0.000028766 0.000000015 0.000011492 3 6 -0.000098726 0.000000262 -0.000054184 4 1 -0.000008742 0.000000054 -0.000004213 5 1 0.000001095 0.000000178 -0.000011920 6 6 -0.000226666 0.000000086 0.000045633 7 1 -0.000028785 0.000000061 0.000011515 8 6 -0.000098673 0.000000056 -0.000054159 9 1 0.000001114 -0.000000174 -0.000011933 10 1 -0.000008744 -0.000000026 -0.000004200 11 6 0.000309351 0.000000816 0.000011922 12 1 0.000064911 -0.000001142 -0.000057749 13 1 -0.000012584 -0.000001179 0.000059154 14 6 0.000309461 -0.000001712 0.000011743 15 1 -0.000012562 0.000001220 0.000059124 16 1 0.000064932 0.000000948 -0.000057777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309461 RMS 0.000085245 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 = 0.0005933862 Magnitude of analytic gradient = 0.0005905971 Magnitude of difference = 0.0000087792 Angle between gradients (degrees)= 0.8057 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869022279 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44942 # 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 -1.504474 0.736280 -0.224752 2 1 0 -2.121467 1.187940 -1.007856 3 6 0 -0.830390 1.506390 0.633114 4 1 0 -0.856924 2.585776 0.603230 5 1 0 -0.203646 1.117622 1.424051 6 6 0 -1.506618 -0.732017 -0.224857 7 1 0 -2.125017 -1.181761 -1.007954 8 6 0 -0.834681 -1.504215 0.632816 9 1 0 -0.206710 -1.117392 1.423735 10 1 0 -0.864368 -2.583515 0.602778 11 6 0 2.232474 0.660627 -0.422800 12 1 0 2.985437 1.258011 0.073560 13 1 0 1.474799 1.255119 -0.919232 14 6 0 2.230694 -0.666763 -0.422669 15 1 0 1.471431 -1.259320 -0.918988 16 1 0 2.982054 -1.266066 0.073809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094499 0.000000 3 C 1.335437 2.112126 0.000000 4 H 2.127325 2.479640 1.080126 0.000000 5 H 2.134509 3.097928 1.081448 1.804438 0.000000 6 C 1.468299 2.162721 2.490756 3.480745 2.799607 7 H 2.162721 2.369703 3.405190 4.289325 3.859207 8 C 2.490756 3.405191 3.010608 4.090159 2.810389 9 H 2.799607 3.859207 2.810390 3.848306 2.235016 10 H 3.480745 4.289325 4.090159 5.169297 3.848306 11 C 3.742957 4.424607 3.348343 3.781972 3.091016 12 H 4.529956 5.220617 3.864625 4.099665 3.466091 13 H 3.102832 3.597985 2.790486 3.086336 2.885664 14 C 3.994895 4.766936 3.899681 4.600529 3.538420 15 H 3.649712 4.348090 3.918743 4.745855 3.734376 16 H 4.922141 5.765247 4.747006 5.463948 4.201643 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 C 1.335437 2.112126 0.000000 9 H 2.134509 3.097928 1.081449 0.000000 10 H 2.127324 2.479639 1.080126 1.804439 0.000000 11 C 3.994927 4.767025 3.899782 3.538454 4.600728 12 H 4.922177 5.765319 4.747206 4.201823 5.464284 13 H 3.649618 4.347980 3.918734 3.734404 4.745875 14 C 3.743113 4.424930 3.348417 3.090827 3.782181 15 H 3.103005 3.598384 2.790380 2.885247 3.086296 16 H 4.530187 5.221063 3.864799 3.465923 4.100054 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126179 2.124049 0.000000 15 H 2.124049 3.100696 2.514441 1.083484 0.000000 16 H 2.126179 2.524079 3.100697 1.081756 1.807671 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): 4.0997039 2.0441134 1.5307045 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 133.4585383700 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000409 -0.000001 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157422929E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=9.12D-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 -0.000195084 0.000015667 0.000054436 2 1 -0.000016774 -0.000002791 0.000021027 3 6 -0.000109274 -0.000017589 -0.000058280 4 1 -0.000008607 -0.000001099 -0.000003554 5 1 -0.000009373 0.000002133 -0.000019912 6 6 -0.000195168 -0.000015176 0.000054547 7 1 -0.000016754 0.000002848 0.000021090 8 6 -0.000109177 0.000017974 -0.000058270 9 1 -0.000009391 -0.000002110 -0.000019966 10 1 -0.000008602 0.000001129 -0.000003537 11 6 0.000292821 0.000245218 0.000010173 12 1 -0.000246630 -0.000167962 -0.000253974 13 1 0.000292792 -0.000162565 0.000250185 14 6 0.000292386 -0.000246068 0.000010127 15 1 0.000293116 0.000161667 0.000250033 16 1 -0.000246282 0.000168722 -0.000254127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293116 RMS 0.000148965 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 = 0.573570035 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504009 0.736280 -0.224953 2 1 0 -2.120622 1.187939 -1.008325 3 6 0 -0.830322 1.506392 0.633189 4 1 0 -0.856824 2.585780 0.603274 5 1 0 -0.203993 1.117629 1.424428 6 6 0 -1.506153 -0.732018 -0.225058 7 1 0 -2.124171 -1.181763 -1.008424 8 6 0 -0.834613 -1.504218 0.632891 9 1 0 -0.207059 -1.117398 1.424113 10 1 0 -0.864268 -2.583519 0.602822 11 6 0 2.231972 0.660628 -0.422684 12 1 0 2.985713 1.257998 0.070918 13 1 0 1.473546 1.255114 -0.916416 14 6 0 2.230193 -0.666763 -0.422553 15 1 0 1.470178 -1.259311 -0.916171 16 1 0 2.982330 -1.266054 0.071167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335416 2.112073 0.000000 4 H 2.127312 2.479595 1.080127 0.000000 5 H 2.134462 3.097854 1.081427 1.804425 0.000000 6 C 1.468300 2.162710 2.490746 3.480739 2.799575 7 H 2.162710 2.369705 3.405160 4.289302 3.859152 8 C 2.490746 3.405161 3.010613 4.090165 2.810390 9 H 2.799575 3.859152 2.810390 3.848311 2.235029 10 H 3.480739 4.289302 4.090164 5.169304 3.848310 11 C 3.741975 4.423359 3.347810 3.781462 3.091051 12 H 4.529607 5.219610 3.865226 4.100182 3.467840 13 H 3.100507 3.595970 2.787871 3.083950 2.883156 14 C 3.993975 4.765778 3.899223 4.600111 3.538453 15 H 3.647733 4.346420 3.916878 4.744299 3.732439 16 H 4.921816 5.764331 4.747488 5.464326 4.203084 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134462 3.097854 1.081427 0.000000 10 H 2.127312 2.479595 1.080127 1.804426 0.000000 11 C 3.994007 4.765866 3.899325 3.538489 4.600309 12 H 4.921852 5.764402 4.747688 4.203265 5.464661 13 H 3.647639 4.346309 3.916869 3.732468 4.744318 14 C 3.742130 4.423681 3.347884 3.090864 3.781670 15 H 3.100680 3.596369 2.787765 2.882740 3.083910 16 H 4.529837 5.220055 3.865399 3.467674 4.100571 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 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): 4.0998341 2.0449932 1.5311782 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 133.4707592758 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144864446E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000206514 0.000000475 0.000040916 2 1 -0.000025125 0.000000022 0.000009649 3 6 -0.000103557 0.000000210 -0.000040513 4 1 -0.000009017 0.000000046 -0.000003180 5 1 -0.000001261 0.000000160 -0.000009315 6 6 -0.000206568 0.000000092 0.000041005 7 1 -0.000025146 0.000000044 0.000009673 8 6 -0.000103498 0.000000123 -0.000040487 9 1 -0.000001240 -0.000000150 -0.000009329 10 1 -0.000009019 -0.000000017 -0.000003167 11 6 0.000295469 0.000000807 0.000002600 12 1 0.000055761 -0.000001090 -0.000051662 13 1 -0.000005831 -0.000001080 0.000051565 14 6 0.000295576 -0.000001667 0.000002404 15 1 -0.000005810 0.000001100 0.000051533 16 1 0.000055781 0.000000923 -0.000051693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295576 RMS 0.000079952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560213 Magnitude of analytic gradient = 0.0005539247 Magnitude of difference = 0.0000076856 Angle between gradients (degrees)= 0.7634 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 = 0.854674341 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71042 # 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 -1.516064 0.736302 -0.222504 2 1 0 -2.137926 1.187969 -1.001756 3 6 0 -0.836582 1.506402 0.631082 4 1 0 -0.863311 2.585805 0.601328 5 1 0 -0.205194 1.117708 1.418370 6 6 0 -1.518211 -0.732007 -0.222603 7 1 0 -2.141493 -1.181748 -1.001836 8 6 0 -0.840869 -1.504207 0.630786 9 1 0 -0.208242 -1.117469 1.418042 10 1 0 -0.870756 -2.583523 0.600886 11 6 0 2.249431 0.660597 -0.422854 12 1 0 3.022668 1.257954 0.041164 13 1 0 1.471676 1.255043 -0.887227 14 6 0 2.247658 -0.666783 -0.422734 15 1 0 1.468320 -1.259232 -0.887005 16 1 0 3.019297 -1.266121 0.041390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094509 0.000000 3 C 1.335424 2.112121 0.000000 4 H 2.127309 2.479610 1.080144 0.000000 5 H 2.134553 3.097967 1.081460 1.804434 0.000000 6 C 1.468311 2.162738 2.490757 3.480752 2.799688 7 H 2.162738 2.369720 3.405196 4.289328 3.859294 8 C 2.490757 3.405196 3.010612 4.090180 2.810482 9 H 2.799689 3.859294 2.810483 3.848425 2.235179 10 H 3.480752 4.289328 4.090179 5.169334 3.848424 11 C 3.771581 4.456698 3.368923 3.800597 3.102296 12 H 4.576213 5.265388 3.911974 4.144611 3.512186 13 H 3.104438 3.612041 2.774256 3.072277 2.854212 14 C 4.021734 4.796741 3.917372 4.615860 3.548317 15 H 3.651064 4.359699 3.907159 4.736660 3.710154 16 H 4.964759 5.805830 4.785647 5.497773 4.239817 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 C 1.335424 2.112121 0.000000 9 H 2.134553 3.097967 1.081460 0.000000 10 H 2.127309 2.479610 1.080144 1.804435 0.000000 11 C 4.021763 4.796839 3.917459 3.548320 4.616051 12 H 4.964786 5.805906 4.785823 4.239953 5.498090 13 H 3.650961 4.359595 3.907133 3.710148 4.736672 14 C 3.771748 4.457039 3.369004 3.102100 3.800816 15 H 3.104636 3.612470 2.774177 2.853805 3.072271 16 H 4.576456 5.265851 3.912154 3.512018 4.145009 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126136 2.123986 0.000000 15 H 2.123985 3.100600 2.514277 1.083472 0.000000 16 H 2.126137 2.524077 3.100601 1.081685 1.807621 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): 4.1094870 2.0176752 1.5144945 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 133.2998910235 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642847529E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-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 -0.000176106 0.000011900 0.000046036 2 1 -0.000015172 -0.000002088 0.000016483 3 6 -0.000108803 -0.000013402 -0.000042465 4 1 -0.000008645 -0.000000855 -0.000002626 5 1 -0.000009153 0.000001553 -0.000014943 6 6 -0.000176191 -0.000011466 0.000046163 7 1 -0.000015155 0.000002143 0.000016555 8 6 -0.000108700 0.000013794 -0.000042466 9 1 -0.000009167 -0.000001531 -0.000015005 10 1 -0.000008640 0.000000886 -0.000002608 11 6 0.000274691 0.000218582 0.000001535 12 1 -0.000229266 -0.000149552 -0.000214463 13 1 0.000272347 -0.000144806 0.000210546 14 6 0.000274335 -0.000219387 0.000001472 15 1 0.000272610 0.000143943 0.000210399 16 1 -0.000228985 0.000150287 -0.000214613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274691 RMS 0.000134119 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 = 0.543300416 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515654 0.736302 -0.222687 2 1 0 -2.137191 1.187969 -1.002175 3 6 0 -0.836511 1.506405 0.631139 4 1 0 -0.863210 2.585809 0.601354 5 1 0 -0.205481 1.117717 1.418695 6 6 0 -1.517801 -0.732008 -0.222787 7 1 0 -2.140757 -1.181749 -1.002256 8 6 0 -0.840798 -1.504210 0.630843 9 1 0 -0.208530 -1.117476 1.418368 10 1 0 -0.870656 -2.583528 0.600912 11 6 0 2.248978 0.660598 -0.422737 12 1 0 3.022910 1.257944 0.038617 13 1 0 1.470550 1.255041 -0.884499 14 6 0 2.247205 -0.666782 -0.422617 15 1 0 1.467194 -1.259227 -0.884277 16 1 0 3.019539 -1.266111 0.038843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335407 2.112081 0.000000 4 H 2.127299 2.479575 1.080145 0.000000 5 H 2.134518 3.097911 1.081445 1.804425 0.000000 6 C 1.468312 2.162730 2.490750 3.480748 2.799666 7 H 2.162730 2.369721 3.405174 4.289311 3.859254 8 C 2.490751 3.405174 3.010618 4.090187 2.810488 9 H 2.799666 3.859254 2.810488 3.848434 2.235195 10 H 3.480748 4.289311 4.090187 5.169342 3.848433 11 C 3.770704 4.455598 3.368425 3.800121 3.102289 12 H 4.575910 5.264484 3.912537 4.145097 3.513799 13 H 3.102338 3.610283 2.771800 3.070039 2.851778 14 C 4.020911 4.795719 3.916944 4.615469 3.548315 15 H 3.649277 4.358241 3.905415 4.735207 3.708286 16 H 4.964477 5.805006 4.786103 5.498131 4.241153 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097911 1.081445 0.000000 10 H 2.127299 2.479574 1.080145 1.804426 0.000000 11 C 4.020940 4.795816 3.917032 3.548318 4.615660 12 H 4.964504 5.805081 4.786279 4.241290 5.498448 13 H 3.649174 4.358136 3.905388 3.708281 4.735219 14 C 3.770870 4.455938 3.368505 3.102094 3.800340 15 H 3.102536 3.610711 2.771720 2.851372 3.070033 16 H 4.576152 5.264946 3.912717 3.513632 4.145494 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099699 2.514270 1.082838 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806093 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): 4.1096206 2.0184569 1.5149144 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 133.3109045184 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632789551E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184960 0.000000411 0.000035672 2 1 -0.000021506 0.000000026 0.000007819 3 6 -0.000105324 0.000000139 -0.000028056 4 1 -0.000009059 0.000000036 -0.000002224 5 1 -0.000003195 0.000000137 -0.000006896 6 6 -0.000185026 0.000000098 0.000035774 7 1 -0.000021531 0.000000028 0.000007848 8 6 -0.000105246 0.000000202 -0.000028038 9 1 -0.000003168 -0.000000120 -0.000006914 10 1 -0.000009061 -0.000000007 -0.000002210 11 6 0.000277183 0.000000738 -0.000004980 12 1 0.000047632 -0.000000989 -0.000045605 13 1 -0.000000846 -0.000000951 0.000044334 14 6 0.000277283 -0.000001550 -0.000005185 15 1 -0.000000827 0.000000957 0.000044300 16 1 0.000047651 0.000000846 -0.000045638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277283 RMS 0.000073949 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 = 0.0005137991 Magnitude of analytic gradient = 0.0005123324 Magnitude of difference = 0.0000065048 Angle between gradients (degrees)= 0.7077 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 = 0.847996021 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 = 10.97146 # 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 -1.527525 0.736324 -0.220352 2 1 0 -2.153472 1.188002 -0.996334 3 6 0 -0.843475 1.506409 0.629570 4 1 0 -0.870343 2.585829 0.599897 5 1 0 -0.208235 1.117791 1.413799 6 6 0 -1.529678 -0.731998 -0.220443 7 1 0 -2.157063 -1.181741 -0.996389 8 6 0 -0.847756 -1.504192 0.629274 9 1 0 -0.211258 -1.117536 1.413454 10 1 0 -0.877790 -2.583524 0.599467 11 6 0 2.266969 0.660567 -0.423338 12 1 0 3.058179 1.257896 0.009225 13 1 0 1.471400 1.254982 -0.856506 14 6 0 2.265203 -0.666805 -0.423232 15 1 0 1.468057 -1.259169 -0.856310 16 1 0 3.054821 -1.266169 0.009425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094519 0.000000 3 C 1.335411 2.112117 0.000000 4 H 2.127290 2.479576 1.080162 0.000000 5 H 2.134594 3.098002 1.081466 1.804427 0.000000 6 C 1.468323 2.162758 2.490755 3.480755 2.799763 7 H 2.162758 2.369745 3.405202 4.289330 3.859375 8 C 2.490756 3.405203 3.010604 4.090189 2.810562 9 H 2.799764 3.859375 2.810562 3.848529 2.235329 10 H 3.480755 4.289331 4.090188 5.169359 3.848529 11 C 3.800675 4.488520 3.391007 3.820520 3.116209 12 H 4.620977 5.308233 3.958471 4.188745 3.558359 13 H 3.109220 3.628186 2.762297 3.062029 2.827415 14 C 4.049039 4.826328 3.936385 4.632285 3.560528 15 H 3.655126 4.373068 3.898646 4.729975 3.689619 16 H 5.006063 5.844726 4.823741 5.531135 4.278208 6 7 8 9 10 6 C 0.000000 7 H 1.094519 0.000000 8 C 1.335411 2.112117 0.000000 9 H 2.134594 3.098002 1.081466 0.000000 10 H 2.127290 2.479575 1.080161 1.804428 0.000000 11 C 4.049065 4.826442 3.936456 3.560486 4.632469 12 H 5.006082 5.844812 4.823890 4.278289 5.531433 13 H 3.655015 4.372977 3.898598 3.689566 4.729977 14 C 3.800854 4.488886 3.391091 3.115996 3.820750 15 H 3.109446 3.628651 2.762243 2.827010 3.062059 16 H 4.621234 5.308721 3.958657 3.558182 4.189153 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.083464 1.807586 0.000000 14 C 1.327372 2.126100 2.123938 0.000000 15 H 2.123937 3.100525 2.514154 1.083464 0.000000 16 H 2.126101 2.524067 3.100526 1.081631 1.807586 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): 4.1182162 1.9907228 1.4980997 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 133.1321592258 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181653322E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.000156231 0.000008490 0.000037600 2 1 -0.000013542 -0.000001470 0.000012359 3 6 -0.000105131 -0.000009600 -0.000028823 4 1 -0.000008419 -0.000000629 -0.000001824 5 1 -0.000008648 0.000001060 -0.000010618 6 6 -0.000156327 -0.000008122 0.000037762 7 1 -0.000013529 0.000001525 0.000012448 8 6 -0.000105014 0.000009996 -0.000028850 9 1 -0.000008658 -0.000001042 -0.000010698 10 1 -0.000008414 0.000000661 -0.000001803 11 6 0.000252346 0.000197201 -0.000004799 12 1 -0.000215122 -0.000134699 -0.000182402 13 1 0.000254661 -0.000130678 0.000178608 14 6 0.000252056 -0.000197951 -0.000004876 15 1 0.000254871 0.000129843 0.000178465 16 1 -0.000214898 0.000135417 -0.000182548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254871 RMS 0.000121220 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 = 0.580030238 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527160 0.736324 -0.220520 2 1 0 -2.152825 1.188001 -0.996713 3 6 0 -0.843403 1.506413 0.629615 4 1 0 -0.870244 2.585834 0.599912 5 1 0 -0.208475 1.117801 1.414084 6 6 0 -1.529313 -0.731998 -0.220612 7 1 0 -2.156415 -1.181741 -0.996769 8 6 0 -0.847684 -1.504196 0.629319 9 1 0 -0.211499 -1.117545 1.413740 10 1 0 -0.877691 -2.583530 0.599481 11 6 0 2.266557 0.660567 -0.423223 12 1 0 3.058375 1.257887 0.006770 13 1 0 1.470399 1.254982 -0.853869 14 6 0 2.264790 -0.666804 -0.423118 15 1 0 1.467055 -1.259166 -0.853674 16 1 0 3.055017 -1.266160 0.006970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335399 2.112088 0.000000 4 H 2.127283 2.479549 1.080162 0.000000 5 H 2.134569 3.097962 1.081455 1.804421 0.000000 6 C 1.468324 2.162752 2.490752 3.480753 2.799750 7 H 2.162752 2.369745 3.405187 4.289317 3.859349 8 C 2.490752 3.405188 3.010613 4.090198 2.810571 9 H 2.799750 3.859349 2.810572 3.848542 2.235348 10 H 3.480753 4.289318 4.090198 5.169369 3.848542 11 C 3.799884 4.487540 3.390542 3.820075 3.116174 12 H 4.620695 5.307398 3.958987 4.189190 3.559841 13 H 3.107330 3.626657 2.760004 3.059943 2.825075 14 C 4.048296 4.825416 3.935986 4.631920 3.560501 15 H 3.653518 4.371799 3.897024 4.728626 3.687831 16 H 5.005801 5.843963 4.824161 5.531465 4.279441 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134569 3.097962 1.081455 0.000000 10 H 2.127283 2.479548 1.080162 1.804422 0.000000 11 C 4.048322 4.825529 3.936056 3.560461 4.632103 12 H 5.005819 5.844049 4.824310 4.279524 5.531763 13 H 3.653406 4.371706 3.896976 3.687780 4.728628 14 C 3.800063 4.487905 3.390626 3.115963 3.820305 15 H 3.107555 3.627121 2.759950 2.824671 3.059973 16 H 4.620952 5.307884 3.959173 3.559665 4.189597 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327372 2.125797 2.123645 0.000000 15 H 2.123645 3.099712 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099712 1.081046 1.806205 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): 4.1183457 1.9914212 1.4984750 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 133.1421318935 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173352755E-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 -0.000162685 0.000000350 0.000030118 2 1 -0.000018045 0.000000029 0.000006105 3 6 -0.000103654 0.000000081 -0.000017585 4 1 -0.000008834 0.000000027 -0.000001415 5 1 -0.000004614 0.000000115 -0.000004794 6 6 -0.000162778 0.000000098 0.000030244 7 1 -0.000018081 0.000000017 0.000006142 8 6 -0.000103545 0.000000260 -0.000017584 9 1 -0.000004576 -0.000000094 -0.000004821 10 1 -0.000008838 0.000000001 -0.000001399 11 6 0.000254801 0.000000677 -0.000010299 12 1 0.000040536 -0.000000894 -0.000040219 13 1 0.000002424 -0.000000844 0.000038152 14 6 0.000254893 -0.000001433 -0.000010509 15 1 0.000002441 0.000000839 0.000038118 16 1 0.000040554 0.000000772 -0.000040253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254893 RMS 0.000067300 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 = 0.0004673040 Magnitude of analytic gradient = 0.0004662700 Magnitude of difference = 0.0000056002 Angle between gradients (degrees)= 0.6756 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 = 0.860356647 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 = 11.23256 # 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 -1.538764 0.736345 -0.218337 2 1 0 -2.168008 1.188036 -0.991655 3 6 0 -0.850983 1.506414 0.628565 4 1 0 -0.877939 2.585849 0.598926 5 1 0 -0.212682 1.117871 1.410341 6 6 0 -1.540926 -0.731988 -0.218418 7 1 0 -2.171638 -1.181738 -0.991670 8 6 0 -0.855254 -1.504172 0.628268 9 1 0 -0.215664 -1.117596 1.409967 10 1 0 -0.885389 -2.583519 0.598512 11 6 0 2.284914 0.660536 -0.424200 12 1 0 3.092229 1.257837 -0.022541 13 1 0 1.473368 1.254933 -0.826674 14 6 0 2.283155 -0.666828 -0.424110 15 1 0 1.470038 -1.259125 -0.826508 16 1 0 3.088884 -1.266213 -0.022371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094528 0.000000 3 C 1.335399 2.112115 0.000000 4 H 2.127269 2.479538 1.080178 0.000000 5 H 2.134631 3.098033 1.081466 1.804417 0.000000 6 C 1.468335 2.162780 2.490751 3.480753 2.799834 7 H 2.162780 2.369777 3.405210 4.289332 3.859452 8 C 2.490752 3.405210 3.010589 4.090189 2.810631 9 H 2.799834 3.859453 2.810631 3.848623 2.235469 10 H 3.480753 4.289332 4.090188 5.169374 3.848622 11 C 3.829967 4.519821 3.414334 3.841517 3.132520 12 H 4.664375 5.349219 4.004330 4.232266 3.604883 13 H 3.116399 3.645725 2.753828 3.054884 2.804601 14 C 4.076555 4.855459 3.956504 4.649626 3.574852 15 H 3.661238 4.387624 3.892632 4.725323 3.672213 16 H 5.046164 5.881986 4.861454 5.564178 4.317043 6 7 8 9 10 6 C 0.000000 7 H 1.094528 0.000000 8 C 1.335399 2.112115 0.000000 9 H 2.134632 3.098034 1.081467 0.000000 10 H 2.127269 2.479537 1.080178 1.804418 0.000000 11 C 4.076583 4.855601 3.956552 3.574747 4.649802 12 H 5.046177 5.882095 4.861570 4.317050 5.564456 13 H 3.661120 4.387557 3.892556 3.672095 4.725315 14 C 3.830164 4.520226 3.414418 3.132272 3.841762 15 H 3.116657 3.646241 2.753798 2.804183 3.054954 16 H 4.664652 5.349745 4.004520 3.604680 4.232687 11 12 13 14 15 11 C 0.000000 12 H 1.081598 0.000000 13 H 1.083467 1.807581 0.000000 14 C 1.327365 2.126074 2.123906 0.000000 15 H 2.123905 3.100478 2.514060 1.083466 0.000000 16 H 2.126075 2.524052 3.100479 1.081599 1.807581 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): 4.1259127 1.9635738 1.4816800 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 132.9577782812 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771951209E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=9.02D-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 -0.000135994 0.000005587 0.000029524 2 1 -0.000011875 -0.000000955 0.000008783 3 6 -0.000098791 -0.000006341 -0.000017641 4 1 -0.000007963 -0.000000429 -0.000001166 5 1 -0.000007960 0.000000660 -0.000007010 6 6 -0.000136124 -0.000005292 0.000029745 7 1 -0.000011869 0.000001013 0.000008904 8 6 -0.000098647 0.000006740 -0.000017708 9 1 -0.000007964 -0.000000649 -0.000007119 10 1 -0.000007960 0.000000461 -0.000001141 11 6 0.000226944 0.000182796 -0.000008834 12 1 -0.000207512 -0.000124636 -0.000158155 13 1 0.000243085 -0.000121251 0.000154594 14 6 0.000226715 -0.000183482 -0.000008926 15 1 0.000243250 0.000120422 0.000154451 16 1 -0.000207335 0.000125357 -0.000158301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243250 RMS 0.000111109 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 = 0.575347801 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538425 0.736345 -0.218497 2 1 0 -2.167413 1.188034 -0.992012 3 6 0 -0.850908 1.506419 0.628603 4 1 0 -0.877839 2.585854 0.598934 5 1 0 -0.212890 1.117882 1.410605 6 6 0 -1.540586 -0.731988 -0.218578 7 1 0 -2.171042 -1.181738 -0.992029 8 6 0 -0.855179 -1.504177 0.628306 9 1 0 -0.215873 -1.117607 1.410232 10 1 0 -0.885289 -2.583525 0.598519 11 6 0 2.284523 0.660537 -0.424086 12 1 0 3.092374 1.257829 -0.024959 13 1 0 1.472458 1.254934 -0.824074 14 6 0 2.282763 -0.666827 -0.423997 15 1 0 1.469128 -1.259124 -0.823909 16 1 0 3.089029 -1.266205 -0.024789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335392 2.112095 0.000000 4 H 2.127264 2.479518 1.080179 0.000000 5 H 2.134616 3.098007 1.081460 1.804414 0.000000 6 C 1.468335 2.162776 2.490750 3.480753 2.799827 7 H 2.162776 2.369775 3.405200 4.289323 3.859438 8 C 2.490751 3.405201 3.010599 4.090200 2.810644 9 H 2.799828 3.859438 2.810644 3.848640 2.235491 10 H 3.480753 4.289323 4.090199 5.169385 3.848639 11 C 3.829222 4.518908 3.413883 3.841087 3.132463 12 H 4.664086 5.348404 4.004799 4.232669 3.606272 13 H 3.114654 3.644357 2.751644 3.052900 2.802315 14 C 4.075856 4.854609 3.956117 4.649273 3.574805 15 H 3.659753 4.386488 3.891090 4.724044 3.670475 16 H 5.045895 5.881241 4.861837 5.564479 4.318205 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.134616 3.098007 1.081460 0.000000 10 H 2.127263 2.479518 1.080179 1.804415 0.000000 11 C 4.075883 4.854749 3.956165 3.574703 4.649448 12 H 5.045907 5.881348 4.861955 4.318214 5.564758 13 H 3.659634 4.386419 3.891014 3.670359 4.724035 14 C 3.829418 4.519311 3.413968 3.132217 3.841331 15 H 3.114912 3.644872 2.751614 2.801899 3.052969 16 H 4.664362 5.348928 4.004989 3.606071 4.233090 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806300 0.000000 14 C 1.327366 2.125795 2.123634 0.000000 15 H 2.123634 3.099725 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099725 1.081057 1.806300 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): 4.1260331 1.9642229 1.4820303 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 132.9670867430 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764704356E-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 -0.000140376 0.000000297 0.000024518 2 1 -0.000014808 0.000000027 0.000004547 3 6 -0.000099089 0.000000051 -0.000009127 4 1 -0.000008384 0.000000021 -0.000000760 5 1 -0.000005562 0.000000099 -0.000003024 6 6 -0.000140521 0.000000091 0.000024690 7 1 -0.000014862 0.000000009 0.000004599 8 6 -0.000098933 0.000000282 -0.000009155 9 1 -0.000005506 -0.000000075 -0.000003065 10 1 -0.000008390 0.000000006 -0.000000741 11 6 0.000229497 0.000000684 -0.000013560 12 1 0.000034261 -0.000000849 -0.000035650 13 1 0.000004393 -0.000000795 0.000033116 14 6 0.000229590 -0.000001376 -0.000013782 15 1 0.000004410 0.000000782 0.000033080 16 1 0.000034279 0.000000746 -0.000035686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229590 RMS 0.000060212 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 = 0.0004179518 Magnitude of analytic gradient = 0.0004171585 Magnitude of difference = 0.0000051525 Angle between gradients (degrees)= 0.6986 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 = 0.867841835 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 = 11.49371 # 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 -1.234224 0.701455 -0.283040 2 1 0 -1.823198 1.228175 -1.033157 3 6 0 -0.333663 1.405740 0.509538 4 1 0 -0.230470 2.477688 0.401871 5 1 0 -0.049384 1.044015 1.493635 6 6 0 -1.236315 -0.697963 -0.283119 7 1 0 -1.826898 -1.222826 -1.033278 8 6 0 -0.337880 -1.405044 0.509345 9 1 0 -0.052381 -1.044318 1.493435 10 1 0 -0.237867 -2.477268 0.401463 11 6 0 1.467850 0.696229 -0.243326 12 1 0 2.022634 1.241669 0.510512 13 1 0 1.331204 1.238622 -1.171651 14 6 0 1.465913 -0.700123 -0.243189 15 1 0 1.327817 -1.242317 -1.171409 16 1 0 2.018952 -1.246945 0.510909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.391117 2.151779 0.000000 4 H 2.152122 2.481405 1.082273 0.000000 5 H 2.162814 3.092735 1.086327 1.811121 0.000000 6 C 1.399420 2.148720 2.422530 3.400837 2.756836 7 H 2.148716 2.451005 3.394023 4.278089 3.831894 8 C 2.422528 3.394013 2.810787 3.885704 2.655173 9 H 2.756870 3.831929 2.655175 3.691578 2.088335 10 H 3.400816 4.278051 3.885693 4.954962 3.691585 11 C 2.702371 3.426047 2.077416 2.544438 2.332378 12 H 3.395390 4.144095 2.362002 2.572163 2.301925 13 H 2.767598 3.157459 2.371942 2.539702 3.007931 14 C 3.042491 3.893666 2.870493 3.659550 2.890450 15 H 3.336390 4.006412 3.549409 4.329192 3.771798 16 H 3.874244 4.824156 3.545636 4.352548 3.239176 6 7 8 9 10 6 C 0.000000 7 H 1.089499 0.000000 8 C 1.391096 2.151758 0.000000 9 H 2.162822 3.092741 1.086308 0.000000 10 H 2.152086 2.481355 1.082269 1.811120 0.000000 11 C 3.042673 3.893862 2.870979 2.890838 3.660097 12 H 3.874631 4.824512 3.546423 3.239994 4.353418 13 H 3.336466 4.006430 3.549726 3.772109 4.329493 14 C 2.702524 3.426377 2.077712 2.332284 2.544934 15 H 2.767698 3.157797 2.371910 3.007581 2.539763 16 H 3.395382 4.144352 2.362129 2.301486 2.572724 11 12 13 14 15 11 C 0.000000 12 H 1.083310 0.000000 13 H 1.083813 1.818724 0.000000 14 C 1.396354 2.156052 2.153815 0.000000 15 H 2.153813 3.079256 2.480941 1.083807 0.000000 16 H 2.156040 2.488617 3.079293 1.083295 1.818759 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): 4.4149629 3.9046476 2.4736703 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 144.1644281889 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.002128 0.000003 0.000318 Rot= 0.999953 0.000014 0.009671 0.000000 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550446092 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 -0.002148178 -0.005693645 -0.002613679 2 1 -0.000442089 0.000181819 0.000568838 3 6 0.015818012 -0.003684860 -0.003217401 4 1 0.000251358 -0.000203491 -0.000172107 5 1 -0.001145192 0.000425936 0.000473794 6 6 -0.002131398 0.005704856 -0.002616783 7 1 -0.000441809 -0.000180283 0.000567187 8 6 0.015820755 0.003648713 -0.003209777 9 1 -0.001150596 -0.000422074 0.000481222 10 1 0.000262289 0.000205714 -0.000173825 11 6 -0.013998485 0.008182110 0.005669578 12 1 0.000796520 -0.000327936 -0.000480976 13 1 0.000853216 -0.000322258 -0.000222350 14 6 -0.014002358 -0.008153938 0.005649589 15 1 0.000855807 0.000317707 -0.000220922 16 1 0.000802146 0.000321630 -0.000482389 ------------------------------------------------------------------- Cartesian Forces: Max 0.015820755 RMS 0.005070163 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 = 0.000020285 at pt 45 Maximum DWI gradient std dev = 0.028764159 at pt 33 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 -1.236515 0.695291 -0.285842 2 1 0 -1.829594 1.230972 -1.025809 3 6 0 -0.316379 1.401707 0.505738 4 1 0 -0.227629 2.475453 0.399730 5 1 0 -0.064110 1.049103 1.502199 6 6 0 -1.238586 -0.691788 -0.285924 7 1 0 -1.833284 -1.225600 -1.025948 8 6 0 -0.320590 -1.401049 0.505555 9 1 0 -0.067177 -1.049362 1.502039 10 1 0 -0.234918 -2.475012 0.399300 11 6 0 1.452426 0.704915 -0.237049 12 1 0 2.034498 1.238298 0.505130 13 1 0 1.342566 1.235290 -1.176087 14 6 0 1.450485 -0.708780 -0.236929 15 1 0 1.339208 -1.239038 -1.175852 16 1 0 2.030863 -1.243637 0.505499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089151 0.000000 3 C 1.404376 2.159770 0.000000 4 H 2.157971 2.479353 1.082610 0.000000 5 H 2.167212 3.088824 1.086694 1.810152 0.000000 6 C 1.387080 2.143298 2.420726 3.394638 2.758166 7 H 2.143294 2.456574 3.398500 4.278841 3.833508 8 C 2.420716 3.398485 2.802759 3.879060 2.657504 9 H 2.758203 3.833543 2.657529 3.696641 2.098467 10 H 3.394618 4.278814 3.879036 4.950471 3.696613 11 C 2.689400 3.416216 2.041059 2.522474 2.333094 12 H 3.408815 4.156325 2.356550 2.580480 2.331115 13 H 2.781329 3.175720 2.368191 2.546903 3.030943 14 C 3.032123 3.891514 2.850880 3.655235 2.899778 15 H 3.341870 4.020543 3.541504 4.328381 3.791681 16 H 3.880904 4.834431 3.536579 4.352425 3.261745 6 7 8 9 10 6 C 0.000000 7 H 1.089155 0.000000 8 C 1.404353 2.159752 0.000000 9 H 2.167227 3.088838 1.086684 0.000000 10 H 2.157955 2.479343 1.082602 1.810152 0.000000 11 C 3.032278 3.891676 2.851338 2.900191 3.655681 12 H 3.881247 4.834742 3.537314 3.262553 4.353174 13 H 3.341910 4.020515 3.541791 3.792013 4.328584 14 C 2.689571 3.416547 2.041378 2.333089 2.522884 15 H 2.781452 3.176060 2.368186 3.030676 2.546882 16 H 3.408839 4.156596 2.356715 2.330795 2.580954 11 12 13 14 15 11 C 0.000000 12 H 1.083575 0.000000 13 H 1.084048 1.818040 0.000000 14 C 1.413697 2.163986 2.161729 0.000000 15 H 2.161741 3.073488 2.474330 1.084036 0.000000 16 H 2.163983 2.481938 3.073526 1.083564 1.818062 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): 4.4259496 3.9383896 2.4887062 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 144.2406775566 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000203 -0.000001 0.000166 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293495209 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=2.60D-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 -0.004052293 -0.010443261 -0.005168118 2 1 -0.001042917 0.000454433 0.001254832 3 6 0.032903099 -0.007897183 -0.007434276 4 1 0.000487002 -0.000406783 -0.000359002 5 1 -0.002349052 0.000873882 0.001117285 6 6 -0.004019304 0.010458731 -0.005169457 7 1 -0.001042866 -0.000451220 0.001253495 8 6 0.032920468 0.007816258 -0.007419945 9 1 -0.002355567 -0.000867030 0.001119064 10 1 0.000494679 0.000407071 -0.000360817 11 6 -0.029478388 0.016300842 0.012093956 12 1 0.001759108 -0.000650173 -0.000959658 13 1 0.001756909 -0.000639407 -0.000540611 14 6 -0.029504499 -0.016232647 0.012076510 15 1 0.001761390 0.000633624 -0.000542368 16 1 0.001762230 0.000642862 -0.000960890 ------------------------------------------------------------------- Cartesian Forces: Max 0.032920468 RMS 0.010511675 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010500409 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 -1.238624 0.689938 -0.288569 2 1 0 -1.836531 1.234047 -1.017779 3 6 0 -0.299007 1.397590 0.501706 4 1 0 -0.224617 2.473111 0.397503 5 1 0 -0.078586 1.054442 1.509722 6 6 0 -1.240679 -0.686428 -0.288652 7 1 0 -1.840224 -1.228654 -1.017924 8 6 0 -0.303208 -1.396975 0.501529 9 1 0 -0.081688 -1.054658 1.509575 10 1 0 -0.231866 -2.472668 0.397063 11 6 0 1.436832 0.713456 -0.230613 12 1 0 2.045891 1.234396 0.499478 13 1 0 1.353420 1.231425 -1.179883 14 6 0 1.434876 -0.717283 -0.230502 15 1 0 1.350089 -1.235207 -1.179659 16 1 0 2.042272 -1.239781 0.499843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 C 1.417105 2.167847 0.000000 4 H 2.163010 2.477211 1.083115 0.000000 5 H 2.170807 3.083974 1.087398 1.808584 0.000000 6 C 1.376368 2.138899 2.419616 3.389082 2.759572 7 H 2.138896 2.462703 3.403202 4.279800 3.834696 8 C 2.419601 3.403183 2.794569 3.872282 2.660142 9 H 2.759609 3.834731 2.660179 3.701660 2.109103 10 H 3.389061 4.279774 3.872255 4.945785 3.701623 11 C 2.676188 3.406693 2.004362 2.500266 2.332709 12 H 3.421329 4.168366 2.350571 2.588439 2.359317 13 H 2.793983 3.194069 2.363444 2.553455 3.052203 14 C 3.021796 3.889679 2.831107 3.650606 2.908257 15 H 3.346889 4.034597 3.532439 4.326519 3.810037 16 H 3.887118 4.844390 3.526657 4.351416 3.283497 6 7 8 9 10 6 C 0.000000 7 H 1.088716 0.000000 8 C 1.417080 2.167831 0.000000 9 H 2.170822 3.083986 1.087385 0.000000 10 H 2.162999 2.477212 1.083106 1.808587 0.000000 11 C 3.021938 3.889826 2.831553 2.908674 3.651016 12 H 3.887448 4.844689 3.527376 3.284305 4.352125 13 H 3.346909 4.034548 3.532712 3.810367 4.326684 14 C 2.676365 3.407024 2.004691 2.332736 2.500648 15 H 2.794125 3.194417 2.363463 3.051977 2.553418 16 H 3.421357 4.168634 2.350742 2.359032 2.588875 11 12 13 14 15 11 C 0.000000 12 H 1.084142 0.000000 13 H 1.084603 1.816530 0.000000 14 C 1.430740 2.171465 2.169199 0.000000 15 H 2.169217 3.066363 2.466634 1.084589 0.000000 16 H 2.171464 2.474179 3.066407 1.084129 1.816553 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): 4.4371941 3.9732354 2.5035988 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 144.3270851623 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100372208914 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=9.22D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-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 -0.004996769 -0.012399915 -0.006883805 2 1 -0.001586456 0.000717322 0.001898181 3 6 0.046261407 -0.011482219 -0.011357661 4 1 0.000728542 -0.000572527 -0.000531296 5 1 -0.003167535 0.001239500 0.001418149 6 6 -0.004958104 0.012418546 -0.006884286 7 1 -0.001587207 -0.000712626 0.001897019 8 6 0.046290227 0.011365324 -0.011341518 9 1 -0.003175113 -0.001230171 0.001420466 10 1 0.000736438 0.000572463 -0.000533207 11 6 -0.041938133 0.021993898 0.017461490 12 1 0.002369759 -0.000982990 -0.001337498 13 1 0.002312271 -0.000967582 -0.000663762 14 6 -0.041981379 -0.021893243 0.017441783 15 1 0.002318701 0.000960744 -0.000666046 16 1 0.002373350 0.000973477 -0.001338009 ------------------------------------------------------------------- Cartesian Forces: Max 0.046290227 RMS 0.014733900 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006500976 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 = 0.78383 # 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 -1.240376 0.685594 -0.291095 2 1 0 -1.843918 1.237455 -1.008994 3 6 0 -0.281542 1.393196 0.497222 4 1 0 -0.221114 2.470547 0.395004 5 1 0 -0.092326 1.059884 1.515984 6 6 0 -1.242417 -0.682077 -0.291177 7 1 0 -1.847615 -1.232040 -1.009144 8 6 0 -0.285731 -1.392625 0.497051 9 1 0 -0.095461 -1.060059 1.515846 10 1 0 -0.228330 -2.470106 0.394556 11 6 0 1.420886 0.721545 -0.223928 12 1 0 2.056325 1.229960 0.493749 13 1 0 1.363321 1.227037 -1.182825 14 6 0 1.418913 -0.725334 -0.223823 15 1 0 1.360019 -1.230848 -1.182611 16 1 0 2.052721 -1.235386 0.494113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088206 0.000000 3 C 1.428813 2.175766 0.000000 4 H 2.166953 2.474918 1.083876 0.000000 5 H 2.173395 3.078168 1.088474 1.806420 0.000000 6 C 1.367672 2.135806 2.419010 3.384220 2.760972 7 H 2.135803 2.469498 3.407871 4.280922 3.835391 8 C 2.418990 3.407850 2.785824 3.865060 2.662786 9 H 2.761009 3.835426 2.662833 3.706381 2.119945 10 H 3.384198 4.280898 3.865031 4.940658 3.706335 11 C 2.662353 3.397269 1.967087 2.477549 2.330574 12 H 3.432282 4.179736 2.343562 2.595291 2.385496 13 H 2.804921 3.211962 2.357062 2.558573 3.070898 14 C 3.011156 3.887814 2.810627 3.645037 2.915094 15 H 3.351060 4.048194 3.521671 4.323098 3.826117 16 H 3.892455 4.853665 3.515428 4.349033 3.303590 6 7 8 9 10 6 C 0.000000 7 H 1.088209 0.000000 8 C 1.428787 2.175751 0.000000 9 H 2.173411 3.078180 1.088460 0.000000 10 H 2.166945 2.474927 1.083866 1.806426 0.000000 11 C 3.011289 3.887951 2.811062 2.915516 3.645418 12 H 3.892775 4.853955 3.516133 3.304399 4.349709 13 H 3.351062 4.048127 3.521929 3.826444 4.323233 14 C 2.662534 3.397600 1.967422 2.330626 2.477908 15 H 2.805081 3.212321 2.357102 3.070710 2.558528 16 H 3.432312 4.180002 2.343735 2.385238 2.595696 11 12 13 14 15 11 C 0.000000 12 H 1.085048 0.000000 13 H 1.085504 1.814157 0.000000 14 C 1.446881 2.178160 2.175897 0.000000 15 H 2.175918 3.057875 2.457887 1.085489 0.000000 16 H 2.178159 2.465348 3.057927 1.085034 1.814183 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): 4.4498654 4.0105055 2.5189572 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 144.4347425680 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000110 0.000000 0.000167 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915971224455E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=9.12D-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 -0.004821096 -0.011833980 -0.007528384 2 1 -0.001976135 0.000930055 0.002428655 3 6 0.054791098 -0.014312463 -0.014775804 4 1 0.000999619 -0.000721164 -0.000700339 5 1 -0.003498691 0.001462435 0.001367006 6 6 -0.004784383 0.011852554 -0.007528416 7 1 -0.001977658 -0.000924331 0.002427673 8 6 0.054831460 0.014173920 -0.014758947 9 1 -0.003507065 -0.001452240 0.001369366 10 1 0.001007816 0.000720398 -0.000702213 11 6 -0.050484369 0.024533039 0.021348309 12 1 0.002526767 -0.001276062 -0.001560498 13 1 0.002445841 -0.001255998 -0.000575472 14 6 -0.050537884 -0.024411059 0.021327832 15 1 0.002453706 0.001249113 -0.000578059 16 1 0.002530975 0.001265784 -0.001560709 ------------------------------------------------------------------- Cartesian Forces: Max 0.054831460 RMS 0.017438108 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529816 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # 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 -1.241739 0.682177 -0.293398 2 1 0 -1.851622 1.241164 -0.999464 3 6 0 -0.264037 1.388516 0.492264 4 1 0 -0.216976 2.467742 0.392166 5 1 0 -0.105024 1.065310 1.520864 6 6 0 -1.243770 -0.678654 -0.293480 7 1 0 -1.855326 -1.235727 -0.999617 8 6 0 -0.268212 -1.387990 0.492099 9 1 0 -0.108189 -1.065449 1.520735 10 1 0 -0.224162 -2.467305 0.391712 11 6 0 1.404607 0.729108 -0.216996 12 1 0 2.065487 1.225041 0.488093 13 1 0 1.371990 1.222175 -1.184817 14 6 0 1.402617 -0.732858 -0.216897 15 1 0 1.368718 -1.226010 -1.184613 16 1 0 2.061898 -1.230504 0.488456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087636 0.000000 3 C 1.439473 2.183436 0.000000 4 H 2.169881 2.472489 1.084879 0.000000 5 H 2.174963 3.071415 1.089847 1.803693 0.000000 6 C 1.360832 2.133916 2.418773 3.379975 2.762246 7 H 2.133914 2.476893 3.412413 4.282165 3.835513 8 C 2.418750 3.412388 2.776509 3.857367 2.665271 9 H 2.762284 3.835548 2.665331 3.710653 2.130762 10 H 3.379952 4.282141 3.857338 4.935052 3.710600 11 C 2.647865 3.387844 1.929311 2.454274 2.326408 12 H 3.441391 4.190087 2.335256 2.600605 2.408992 13 H 2.813860 3.228992 2.348798 2.561860 3.086566 14 C 3.000133 3.885775 2.789422 3.638390 2.919967 15 H 3.354091 4.061012 3.509067 4.317924 3.839489 16 H 3.896622 4.861964 3.502750 4.345062 3.321473 6 7 8 9 10 6 C 0.000000 7 H 1.087640 0.000000 8 C 1.439446 2.183422 0.000000 9 H 2.174979 3.071426 1.089832 0.000000 10 H 2.169875 2.472504 1.084868 1.803702 0.000000 11 C 3.000258 3.885902 2.789846 2.920394 3.638746 12 H 3.896933 4.862245 3.503440 3.322282 4.345710 13 H 3.354076 4.060929 3.509312 3.839814 4.318033 14 C 2.648049 3.388174 1.929648 2.326482 2.454612 15 H 2.814038 3.229362 2.348859 3.086413 2.561812 16 H 3.441425 4.190350 2.335429 2.408760 2.600982 11 12 13 14 15 11 C 0.000000 12 H 1.086214 0.000000 13 H 1.086673 1.810960 0.000000 14 C 1.461967 2.183981 2.181733 0.000000 15 H 2.181756 3.048128 2.448187 1.086656 0.000000 16 H 2.183981 2.455548 3.048188 1.086198 1.810988 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): 4.4643260 4.0505078 2.5349383 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 144.5673617439 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817192713083E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=6.69D-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=5.69D-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 -0.003931521 -0.010018652 -0.007432473 2 1 -0.002219814 0.001088284 0.002845476 3 6 0.059495666 -0.016410925 -0.017617265 4 1 0.001279895 -0.000845898 -0.000862569 5 1 -0.003459385 0.001561307 0.001103307 6 6 -0.003900325 0.010034978 -0.007432246 7 1 -0.002221943 -0.001081946 0.002844700 8 6 0.059547074 0.016261796 -0.017601055 9 1 -0.003468076 -0.001551292 0.001105535 10 1 0.001288257 0.000844350 -0.000864327 11 6 -0.055809561 0.024787826 0.023970291 12 1 0.002355769 -0.001503561 -0.001639571 13 1 0.002271575 -0.001480813 -0.000363887 14 6 -0.055868501 -0.024653683 0.023950330 15 1 0.002280329 0.001474668 -0.000366547 16 1 0.002360561 0.001493560 -0.001639700 ------------------------------------------------------------------- Cartesian Forces: Max 0.059547074 RMS 0.018979188 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 = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303665 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 = 1.30636 # 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 -1.242711 0.679550 -0.295478 2 1 0 -1.859539 1.245130 -0.989192 3 6 0 -0.246545 1.383581 0.486841 4 1 0 -0.212122 2.464704 0.388944 5 1 0 -0.116463 1.070633 1.524341 6 6 0 -1.244733 -0.676023 -0.295561 7 1 0 -1.863251 -1.239670 -0.989347 8 6 0 -0.250704 -1.383098 0.486680 9 1 0 -0.119658 -1.070739 1.524220 10 1 0 -0.219280 -2.464273 0.388484 11 6 0 1.388045 0.736113 -0.209832 12 1 0 2.073178 1.219712 0.482655 13 1 0 1.379240 1.216903 -1.185846 14 6 0 1.386037 -0.739823 -0.209740 15 1 0 1.375999 -1.220758 -1.185650 16 1 0 2.069606 -1.225209 0.483018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087013 0.000000 3 C 1.449148 2.190797 0.000000 4 H 2.171940 2.469940 1.086092 0.000000 5 H 2.175574 3.063758 1.091450 1.800475 0.000000 6 C 1.355574 2.133058 2.418780 3.376240 2.763302 7 H 2.133057 2.484803 3.416770 4.283492 3.835023 8 C 2.418752 3.416742 2.766681 3.849236 2.667500 9 H 2.763342 3.835058 2.667572 3.714398 2.141374 10 H 3.376216 4.283469 3.849207 4.928982 3.714337 11 C 2.632757 3.378358 1.891151 2.430451 2.320088 12 H 3.448534 4.199196 2.325508 2.604109 2.429375 13 H 2.820661 3.244866 2.338555 2.563084 3.098973 14 C 2.988693 3.883471 2.767561 3.630637 2.922720 15 H 3.355773 4.072825 3.494632 4.310928 3.849931 16 H 3.899437 4.869102 3.488604 4.339423 3.336787 6 7 8 9 10 6 C 0.000000 7 H 1.087016 0.000000 8 C 1.449120 2.190785 0.000000 9 H 2.175590 3.063768 1.091435 0.000000 10 H 2.171937 2.469962 1.086080 1.800488 0.000000 11 C 2.988812 3.883592 2.767974 2.923152 3.630970 12 H 3.899739 4.869377 3.489278 3.337597 4.340043 13 H 3.355742 4.072728 3.494862 3.850254 4.311013 14 C 2.632943 3.378685 1.891488 2.320181 2.430769 15 H 2.820856 3.245248 2.338633 3.098853 2.563033 16 H 3.448570 4.199457 2.325679 2.429165 2.604461 11 12 13 14 15 11 C 0.000000 12 H 1.087573 0.000000 13 H 1.088043 1.807057 0.000000 14 C 1.475938 2.188915 2.186688 0.000000 15 H 2.186712 3.037301 2.437663 1.088026 0.000000 16 H 2.188915 2.444923 3.037371 1.087556 1.807087 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): 4.4807561 4.0933401 2.5516082 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 144.7266674934 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000017 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712747483125E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.002724054 -0.007919654 -0.006937142 2 1 -0.002347664 0.001195700 0.003165764 3 6 0.061442967 -0.017793124 -0.019829038 4 1 0.001543691 -0.000938117 -0.001011626 5 1 -0.003184120 0.001571134 0.000745814 6 6 -0.002698904 0.007932725 -0.006936682 7 1 -0.002350232 -0.001189087 0.003165195 8 6 0.061504537 0.017641324 -0.019814680 9 1 -0.003192699 -0.001561941 0.000747756 10 1 0.001552047 0.000935841 -0.001013210 11 6 -0.058657249 0.023682952 0.025581391 12 1 0.001993394 -0.001660202 -0.001605188 13 1 0.001914731 -0.001638930 -0.000106742 14 6 -0.058718919 -0.023543643 0.025563040 15 1 0.001923862 0.001633933 -0.000109312 16 1 0.001998612 0.001651090 -0.001605339 ------------------------------------------------------------------- Cartesian Forces: Max 0.061504537 RMS 0.019695671 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475601 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 = 1.56762 # 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 -1.243305 0.677557 -0.297349 2 1 0 -1.867594 1.249314 -0.978165 3 6 0 -0.229115 1.378436 0.480979 4 1 0 -0.206523 2.461462 0.385304 5 1 0 -0.126528 1.075800 1.526469 6 6 0 -1.245321 -0.674027 -0.297431 7 1 0 -1.871316 -1.243832 -0.978322 8 6 0 -0.233256 -1.377995 0.480822 9 1 0 -0.129751 -1.075876 1.526354 10 1 0 -0.213653 -2.461040 0.384839 11 6 0 1.371257 0.742561 -0.202461 12 1 0 2.079318 1.214050 0.477560 13 1 0 1.384985 1.211284 -1.185959 14 6 0 1.369232 -0.746232 -0.202373 15 1 0 1.381775 -1.215154 -1.185773 16 1 0 2.075764 -1.219576 0.477922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086349 0.000000 3 C 1.457946 2.197814 0.000000 4 H 2.173304 2.467288 1.087479 0.000000 5 H 2.175338 3.055259 1.093234 1.796863 0.000000 6 C 1.351585 2.133040 2.418925 3.372909 2.764091 7 H 2.133039 2.493148 3.420916 4.284882 3.833921 8 C 2.418893 3.420886 2.756434 3.840739 2.669434 9 H 2.764131 3.833956 2.669518 3.717614 2.151678 10 H 3.372885 4.284860 3.840710 4.922508 3.717545 11 C 2.617091 3.368779 1.852733 2.406134 2.311624 12 H 3.453713 4.206958 2.314281 2.605690 2.446442 13 H 2.825314 3.259432 2.326358 2.562170 3.108101 14 C 2.976834 3.880863 2.745159 3.621833 2.923353 15 H 3.355993 4.083515 3.478467 4.302148 3.857421 16 H 3.900817 4.875006 3.473060 4.332143 3.349372 6 7 8 9 10 6 C 0.000000 7 H 1.086352 0.000000 8 C 1.457918 2.197804 0.000000 9 H 2.175355 3.055267 1.093218 0.000000 10 H 2.173303 2.467316 1.087466 1.796879 0.000000 11 C 2.976948 3.880978 2.745559 2.923789 3.622143 12 H 3.901111 4.875272 3.473717 3.350182 4.332736 13 H 3.355948 4.083405 3.478682 3.857741 4.302210 14 C 2.617276 3.369102 1.853064 2.311733 2.406431 15 H 2.825526 3.259824 2.326452 3.108012 2.562117 16 H 3.453751 4.207216 2.314449 2.446253 2.606017 11 12 13 14 15 11 C 0.000000 12 H 1.089073 0.000000 13 H 1.089568 1.802610 0.000000 14 C 1.488795 2.192997 2.190789 0.000000 15 H 2.190813 3.025603 2.426439 1.089550 0.000000 16 H 2.192997 2.433629 3.025683 1.089056 1.802642 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): 4.4991932 4.1389583 2.5689668 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 144.9128297258 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606431471851E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-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 -0.001445119 -0.006007456 -0.006255278 2 1 -0.002386967 0.001257641 0.003404471 3 6 0.061324231 -0.018476845 -0.021378858 4 1 0.001770006 -0.000992644 -0.001142920 5 1 -0.002775866 0.001523118 0.000371026 6 6 -0.001425172 0.006017002 -0.006254599 7 1 -0.002389789 -0.001251005 0.003404124 8 6 0.061394826 0.018328286 -0.021367397 9 1 -0.002783973 -0.001515067 0.000372583 10 1 0.001778205 0.000989748 -0.001144322 11 6 -0.059517955 0.021812668 0.026346958 12 1 0.001541045 -0.001749465 -0.001487521 13 1 0.001471000 -0.001735649 0.000145331 14 6 -0.059581031 -0.021673831 0.026331178 15 1 0.001480081 0.001731943 0.000142995 16 1 0.001546477 0.001741557 -0.001487771 ------------------------------------------------------------------- Cartesian Forces: Max 0.061394826 RMS 0.019788237 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= -0.0038867796 Current lowest Hessian eigenvalue = 0.0003128556 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967096 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 = 1.82889 # 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 -1.243543 0.676051 -0.299028 2 1 0 -1.875748 1.253685 -0.966343 3 6 0 -0.211788 1.373138 0.474711 4 1 0 -0.200184 2.458065 0.381215 5 1 0 -0.135186 1.080800 1.527350 6 6 0 -1.245554 -0.672518 -0.299110 7 1 0 -1.879479 -1.248180 -0.966500 8 6 0 -0.215908 -1.372739 0.474556 9 1 0 -0.138436 -1.080852 1.527239 10 1 0 -0.207287 -2.457653 0.380745 11 6 0 1.354301 0.748472 -0.194905 12 1 0 2.083911 1.208122 0.472904 13 1 0 1.389225 1.205362 -1.185246 14 6 0 1.352257 -0.752104 -0.194821 15 1 0 1.386045 -1.209243 -1.185067 16 1 0 2.080375 -1.213673 0.473265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085658 0.000000 3 C 1.465988 2.204465 0.000000 4 H 2.174144 2.464540 1.089010 0.000000 5 H 2.174381 3.045972 1.095161 1.792960 0.000000 6 C 1.348570 2.133683 2.419128 3.369894 2.764597 7 H 2.133682 2.501868 3.424849 4.286329 3.832231 8 C 2.419092 3.424816 2.745880 3.831973 2.671094 9 H 2.764638 3.832267 2.671191 3.720365 2.161655 10 H 3.369869 4.286308 3.831945 4.915722 3.720289 11 C 2.600939 3.359103 1.814174 2.381395 2.301124 12 H 3.457012 4.213360 2.301623 2.605351 2.460175 13 H 2.827900 3.272660 2.312325 2.559157 3.114084 14 C 2.964569 3.877945 2.722345 3.612073 2.921968 15 H 3.354717 4.093060 3.460726 4.291679 3.862078 16 H 3.900760 4.879676 3.456242 4.323319 3.359229 6 7 8 9 10 6 C 0.000000 7 H 1.085660 0.000000 8 C 1.465961 2.204457 0.000000 9 H 2.174397 3.045976 1.095144 0.000000 10 H 2.174145 2.464574 1.088996 1.792978 0.000000 11 C 2.964678 3.878056 2.722732 2.922408 3.612363 12 H 3.901045 4.879935 3.456879 3.360037 4.323885 13 H 3.354658 4.092939 3.460925 3.862395 4.291719 14 C 2.601122 3.359420 1.814496 2.301246 2.381670 15 H 2.828127 3.273062 2.312430 3.114021 2.559101 16 H 3.457053 4.213616 2.301786 2.460005 2.605656 11 12 13 14 15 11 C 0.000000 12 H 1.090677 0.000000 13 H 1.091212 1.797792 0.000000 14 C 1.500578 2.196283 2.194079 0.000000 15 H 2.194101 3.013227 2.414607 1.091194 0.000000 16 H 2.196281 2.421798 3.013317 1.090660 1.797826 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): 4.5195742 4.1872404 2.5869682 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 145.1250287226 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501195552531E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.000229881 -0.004437900 -0.005499271 2 1 -0.002358262 0.001279126 0.003570348 3 6 0.059513030 -0.018474820 -0.022240321 4 1 0.001943306 -0.001006317 -0.001253464 5 1 -0.002307006 0.001441596 0.000024626 6 6 -0.000213779 0.004444090 -0.005498369 7 1 -0.002361175 -0.001272674 0.003570215 8 6 0.059591274 0.018334254 -0.022232638 9 1 -0.002314372 -0.001434811 0.000025719 10 1 0.001951202 0.001002975 -0.001254679 11 6 -0.058658441 0.019500289 0.026351048 12 1 0.001068006 -0.001777714 -0.001312089 13 1 0.001008102 -0.001778554 0.000362363 14 6 -0.058722198 -0.019366699 0.026338621 15 1 0.001016775 0.001776072 0.000360348 16 1 0.001073420 0.001771089 -0.001312456 ------------------------------------------------------------------- Cartesian Forces: Max 0.059591274 RMS 0.019354144 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 = 0.001660537 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # 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 -1.243448 0.674908 -0.300539 2 1 0 -1.884002 1.258228 -0.953640 3 6 0 -0.194601 1.367749 0.468067 4 1 0 -0.193118 2.454565 0.376629 5 1 0 -0.142472 1.085668 1.527105 6 6 0 -1.245454 -0.671374 -0.300621 7 1 0 -1.887744 -1.252701 -0.953797 8 6 0 -0.198696 -1.367390 0.467914 9 1 0 -0.145745 -1.085698 1.526998 10 1 0 -0.200193 -2.454165 0.376155 11 6 0 1.337227 0.753868 -0.187183 12 1 0 2.087019 1.201970 0.468758 13 1 0 1.392017 1.199154 -1.183809 14 6 0 1.335165 -0.757461 -0.187102 15 1 0 1.388866 -1.203042 -1.183637 16 1 0 2.083502 -1.207543 0.469117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084948 0.000000 3 C 1.473385 2.210728 0.000000 4 H 2.174610 2.461692 1.090657 0.000000 5 H 2.172822 3.035918 1.097200 1.788865 0.000000 6 C 1.346284 2.134841 2.419338 3.367132 2.764842 7 H 2.134840 2.510932 3.428584 4.287845 3.829990 8 C 2.419299 3.428548 2.735142 3.823049 2.672553 9 H 2.764883 3.830025 2.672662 3.722775 2.171369 10 H 3.367105 4.287824 3.823023 4.908736 3.722693 11 C 2.584370 3.349351 1.775585 2.356313 2.288751 12 H 3.458558 4.218458 2.287635 2.603172 2.470679 13 H 2.828546 3.284626 2.296623 2.554149 3.117144 14 C 2.951913 3.874741 2.699250 3.601465 2.918739 15 H 3.351960 4.101514 3.441578 4.279625 3.864105 16 H 3.899306 4.883170 3.438297 4.313072 3.366469 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473358 2.210724 0.000000 9 H 2.172835 3.035917 1.097184 0.000000 10 H 2.174613 2.461731 1.090643 1.788884 0.000000 11 C 2.952020 3.874849 2.699620 2.919182 3.601734 12 H 3.899582 4.883423 3.438911 3.367274 4.313611 13 H 3.351888 4.101382 3.441760 3.864419 4.279645 14 C 2.584548 3.349661 1.775892 2.288880 2.356563 15 H 2.828786 3.285037 2.296734 3.117105 2.554089 16 H 3.458601 4.218710 2.287790 2.470526 2.603454 11 12 13 14 15 11 C 0.000000 12 H 1.092356 0.000000 13 H 1.092953 1.792767 0.000000 14 C 1.511330 2.198820 2.196588 0.000000 15 H 2.196607 3.000318 2.402198 1.092935 0.000000 16 H 2.198815 2.409516 3.000418 1.092340 1.792801 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): 4.5417816 4.2380389 2.6055408 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 145.3619678328 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399626887537E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000847279 -0.003215966 -0.004722299 2 1 -0.002276002 0.001263556 0.003666146 3 6 0.056171862 -0.017784377 -0.022379409 4 1 0.002052013 -0.000976859 -0.001341158 5 1 -0.001827697 0.001344926 -0.000266846 6 6 0.000860896 0.003219201 -0.004721201 7 1 -0.002278842 -0.001257451 0.003666224 8 6 0.056255977 0.017655960 -0.022376183 9 1 -0.001834129 -0.001339386 -0.000266259 10 1 0.002059462 0.000973270 -0.001342189 11 6 -0.056184135 0.016901232 0.025618698 12 1 0.000620824 -0.001751292 -0.001099326 13 1 0.000573201 -0.001774397 0.000527524 14 6 -0.056247895 -0.016777252 0.025610193 15 1 0.000581188 0.001772950 0.000525892 16 1 0.000625997 0.001745883 -0.001099807 ------------------------------------------------------------------- Cartesian Forces: Max 0.056255977 RMS 0.018426535 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 = 0.001488888 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35146 # 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 -1.243032 0.674032 -0.301901 2 1 0 -1.892405 1.262947 -0.939900 3 6 0 -0.177590 1.362338 0.461069 4 1 0 -0.185323 2.451028 0.371463 5 1 0 -0.148464 1.090487 1.525856 6 6 0 -1.245034 -0.670498 -0.301982 7 1 0 -1.896157 -1.257398 -0.940057 8 6 0 -0.181658 -1.362017 0.460917 9 1 0 -0.151759 -1.090498 1.525751 10 1 0 -0.192371 -2.450642 0.370986 11 6 0 1.320082 0.758758 -0.179309 12 1 0 2.088735 1.195609 0.465178 13 1 0 1.393459 1.192636 -1.181755 14 6 0 1.318000 -0.762314 -0.179230 15 1 0 1.390336 -1.196528 -1.181588 16 1 0 2.085236 -1.201201 0.465535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084228 0.000000 3 C 1.480221 2.216570 0.000000 4 H 2.174829 2.458727 1.092399 0.000000 5 H 2.170762 3.025067 1.099328 1.784673 0.000000 6 C 1.344532 2.136408 2.419526 3.364586 2.764873 7 H 2.136408 2.520348 3.432148 4.289459 3.827234 8 C 2.419484 3.432110 2.724358 3.814097 2.673943 9 H 2.764914 3.827268 2.674064 3.725039 2.180987 10 H 3.364559 4.289438 3.814073 4.901676 3.724949 11 C 2.567443 3.339578 1.737071 2.330960 2.274700 12 H 3.458486 4.222352 2.272453 2.599269 2.478134 13 H 2.827398 3.295503 2.279444 2.547271 3.117550 14 C 2.938881 3.871305 2.675989 3.590099 2.913881 15 H 3.347757 4.108993 3.421186 4.266068 3.863754 16 H 3.896514 4.885581 3.419376 4.301519 3.371279 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480196 2.216569 0.000000 9 H 2.170773 3.025060 1.099313 0.000000 10 H 2.174833 2.458770 1.092386 1.784692 0.000000 11 C 2.938987 3.871410 2.676341 2.914325 3.590347 12 H 3.896781 4.885826 3.419964 3.372078 4.302031 13 H 3.347673 4.108852 3.421348 3.864063 4.266069 14 C 2.567614 3.339876 1.737356 2.274831 2.331183 15 H 2.827648 3.295919 2.279556 3.117529 2.547205 16 H 3.458529 4.222599 2.272596 2.477995 2.599527 11 12 13 14 15 11 C 0.000000 12 H 1.094089 0.000000 13 H 1.094775 1.787682 0.000000 14 C 1.521073 2.200627 2.198313 0.000000 15 H 2.198327 2.986959 2.389167 1.094758 0.000000 16 H 2.200619 2.396813 2.987068 1.094073 1.787715 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): 4.5656727 4.2912140 2.6245965 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 145.6221958003 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304244511995E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=1.32D-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 0.001739443 -0.002288933 -0.003944438 2 1 -0.002149807 0.001211955 0.003688854 3 6 0.051328045 -0.016382689 -0.021748263 4 1 0.002086597 -0.000902046 -0.001404235 5 1 -0.001373057 0.001246917 -0.000488189 6 6 0.001751741 0.002289762 -0.003943210 7 1 -0.002152403 -0.001206330 0.003689136 8 6 0.051415553 0.016270272 -0.021749860 9 1 -0.001378436 -0.001242505 -0.000488113 10 1 0.002093453 0.000898417 -0.001405095 11 6 -0.052085866 0.014075548 0.024133103 12 1 0.000231309 -0.001674684 -0.000865021 13 1 0.000199397 -0.001727345 0.000631680 14 6 -0.052148502 -0.013965335 0.024128789 15 1 0.000206495 0.001726663 0.000630466 16 1 0.000236038 0.001670332 -0.000865605 ------------------------------------------------------------------- Cartesian Forces: Max 0.052148502 RMS 0.016998918 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431165 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61275 # 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 -1.242300 0.673350 -0.303128 2 1 0 -1.901075 1.267866 -0.924854 3 6 0 -0.160799 1.356992 0.453721 4 1 0 -0.176765 2.447534 0.365566 5 1 0 -0.153278 1.095409 1.523709 6 6 0 -1.244298 -0.669815 -0.303209 7 1 0 -1.904837 -1.262294 -0.925009 8 6 0 -0.164836 -1.356707 0.453567 9 1 0 -0.156593 -1.095403 1.523604 10 1 0 -0.183787 -2.447162 0.365085 11 6 0 1.302911 0.763129 -0.171288 12 1 0 2.089161 1.189017 0.462220 13 1 0 1.393666 1.185737 -1.179183 14 6 0 1.300808 -0.766649 -0.171210 15 1 0 1.390570 -1.189631 -1.179021 16 1 0 2.085680 -1.194625 0.462575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083502 0.000000 3 C 1.486550 2.221930 0.000000 4 H 2.174913 2.455614 1.094216 0.000000 5 H 2.168280 3.013303 1.101525 1.780475 0.000000 6 C 1.343167 2.138319 2.419682 3.362254 2.764773 7 H 2.138319 2.530163 3.435582 4.291228 3.823996 8 C 2.419638 3.435542 2.713702 3.805277 2.675483 9 H 2.764814 3.824030 2.675614 3.727447 2.190815 10 H 3.362225 4.291207 3.805256 4.894701 3.727352 11 C 2.550205 3.329887 1.698751 2.305401 2.259184 12 H 3.456921 4.225183 2.256237 2.593767 2.482751 13 H 2.824594 3.305563 2.260987 2.538628 3.115577 14 C 2.925474 3.867723 2.652675 3.578033 2.907641 15 H 3.342139 4.115680 3.399688 4.251030 3.861298 16 H 3.892439 4.887027 3.399631 4.288751 3.373899 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486529 2.221934 0.000000 9 H 2.168287 3.013289 1.101511 0.000000 10 H 2.174917 2.455661 1.094203 1.780493 0.000000 11 C 2.925578 3.867827 2.653004 2.908084 3.578259 12 H 3.892696 4.887264 3.400189 3.374688 4.289233 13 H 3.342044 4.115530 3.399827 3.861601 4.251009 14 C 2.550365 3.330171 1.699007 2.259312 2.305593 15 H 2.824851 3.305981 2.261094 3.115569 2.538553 16 H 3.456964 4.225422 2.256363 2.482623 2.594000 11 12 13 14 15 11 C 0.000000 12 H 1.095856 0.000000 13 H 1.096671 1.782674 0.000000 14 C 1.529779 2.201673 2.199192 0.000000 15 H 2.199200 2.973157 2.375370 1.096656 0.000000 16 H 2.201660 2.383644 2.973277 1.095842 1.782705 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): 4.5910931 4.3466523 2.6440286 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 145.9042649585 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217677416421E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.002405725 -0.001590264 -0.003166082 2 1 -0.001985023 0.001121898 0.003628807 3 6 0.044924890 -0.014227215 -0.020284795 4 1 0.002037418 -0.000779330 -0.001440709 5 1 -0.000968332 0.001158214 -0.000630259 6 6 0.002417652 0.001589370 -0.003164830 7 1 -0.001987201 -0.001116873 0.003629272 8 6 0.045012172 0.014134385 -0.020291098 9 1 -0.000972615 -0.001154752 -0.000630667 10 1 0.002043508 0.000775877 -0.001441396 11 6 -0.046272657 0.011035792 0.021847927 12 1 -0.000077785 -0.001549164 -0.000621246 13 1 -0.000089033 -0.001637455 0.000670093 14 6 -0.046332086 -0.010943338 0.021847599 15 1 -0.000082968 0.001637214 0.000669289 16 1 -0.000073665 0.001545641 -0.000621905 ------------------------------------------------------------------- Cartesian Forces: Max 0.046332086 RMS 0.015040297 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509197 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # 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 -1.241238 0.672807 -0.304228 2 1 0 -1.910244 1.273035 -0.908022 3 6 0 -0.144296 1.351840 0.445996 4 1 0 -0.167342 2.444197 0.358647 5 1 0 -0.157061 1.100715 1.520742 6 6 0 -1.243231 -0.669273 -0.304309 7 1 0 -1.914016 -1.267441 -0.908175 8 6 0 -0.148299 -1.351588 0.445839 9 1 0 -0.160394 -1.100695 1.520634 10 1 0 -0.174336 -2.443841 0.358164 11 6 0 1.285773 0.766920 -0.163108 12 1 0 2.088395 1.182124 0.459966 13 1 0 1.392768 1.178311 -1.176181 14 6 0 1.283646 -0.770408 -0.163029 15 1 0 1.389699 -1.182206 -1.176022 16 1 0 2.084931 -1.187748 0.460318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082779 0.000000 3 C 1.492382 2.226690 0.000000 4 H 2.174967 2.452301 1.096087 0.000000 5 H 2.165424 3.000373 1.103768 1.776377 0.000000 6 C 1.342082 2.140546 2.419817 3.360171 2.764676 7 H 2.140547 2.540479 3.438941 4.293247 3.820299 8 C 2.419771 3.438900 2.703430 3.796834 2.677551 9 H 2.764716 3.820332 2.677691 3.730485 2.201412 10 H 3.360140 4.293224 3.796816 4.888043 3.730384 11 C 2.532697 3.320478 1.660793 2.279699 2.242440 12 H 3.453962 4.227146 2.239175 2.586782 2.484742 13 H 2.820253 3.315233 2.241459 2.528262 3.111492 14 C 2.911674 3.864144 2.629423 3.565276 2.900314 15 H 3.335106 4.121851 3.377199 4.234429 3.857036 16 H 3.887107 4.887661 3.379225 4.274821 3.374625 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492364 2.226699 0.000000 9 H 2.165427 3.000350 1.103756 0.000000 10 H 2.174971 2.452349 1.096076 1.776393 0.000000 11 C 2.911778 3.864245 2.629725 2.900753 3.565477 12 H 3.887354 4.887890 3.379747 3.375401 4.275271 13 H 3.335000 4.121693 3.377310 3.857330 4.234386 14 C 2.532844 3.320742 1.661011 2.242557 2.279854 15 H 2.820515 3.315650 2.241553 3.111492 2.528172 16 H 3.454003 4.227375 2.239279 2.484620 2.586986 11 12 13 14 15 11 C 0.000000 12 H 1.097642 0.000000 13 H 1.098639 1.777888 0.000000 14 C 1.537329 2.201845 2.199066 0.000000 15 H 2.199065 2.958833 2.360520 1.098626 0.000000 16 H 2.201827 2.369875 2.958962 1.097630 1.777916 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): 4.6178636 4.4042717 2.6636868 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 146.2066469036 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142763311293E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.002793899 -0.001057012 -0.002372654 2 1 -0.001782302 0.000985741 0.003466532 3 6 0.036867767 -0.011262831 -0.017917985 4 1 0.001891985 -0.000606019 -0.001447593 5 1 -0.000632653 0.001087541 -0.000687144 6 6 0.002806124 0.001055237 -0.002371536 7 1 -0.001783871 -0.000981425 0.003467143 8 6 0.036949453 0.011192746 -0.017928125 9 1 -0.000635876 -0.001084809 -0.000687956 10 1 0.001897096 0.000602954 -0.001448094 11 6 -0.038602931 0.007788087 0.018699675 12 1 -0.000288618 -0.001371151 -0.000377571 13 1 -0.000272111 -0.001498693 0.000640795 14 6 -0.038655568 -0.007717115 0.018702433 15 1 -0.000267161 0.001498542 0.000640353 16 1 -0.000285233 0.001368206 -0.000378273 ------------------------------------------------------------------- Cartesian Forces: Max 0.038655568 RMS 0.012508805 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814017 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # 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 -1.239806 0.672366 -0.305184 2 1 0 -1.920388 1.278531 -0.888504 3 6 0 -0.128217 1.347124 0.437807 4 1 0 -0.156826 2.441227 0.350097 5 1 0 -0.160015 1.106975 1.516979 6 6 0 -1.241793 -0.668833 -0.305264 7 1 0 -1.924167 -1.272912 -0.888653 8 6 0 -0.132182 -1.346901 0.437644 9 1 0 -0.163364 -1.106940 1.516866 10 1 0 -0.163793 -2.440888 0.349612 11 6 0 1.268779 0.769979 -0.154733 12 1 0 2.086515 1.174799 0.458590 13 1 0 1.390929 1.170092 -1.172817 14 6 0 1.266628 -0.773437 -0.154652 15 1 0 1.387885 -1.173988 -1.172660 16 1 0 2.083069 -1.180440 0.458937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082076 0.000000 3 C 1.497653 2.230624 0.000000 4 H 2.175111 2.448703 1.097986 0.000000 5 H 2.162200 2.985748 1.106026 1.772527 0.000000 6 C 1.341201 2.143102 2.419977 3.358441 2.764834 7 H 2.143104 2.551446 3.442314 4.295676 3.816171 8 C 2.419931 3.442272 2.694028 3.789220 2.680904 9 H 2.764873 3.816203 2.681051 3.735088 2.213918 10 H 3.358409 4.295652 3.789205 4.882120 3.734982 11 C 2.514987 3.311771 1.623514 2.253946 2.224778 12 H 3.449667 4.228557 2.221523 2.578408 2.484287 13 H 2.814477 3.325268 2.221093 2.516068 3.105545 14 C 2.897451 3.860852 2.606412 3.551768 2.892337 15 H 3.326605 4.127985 3.353830 4.216005 3.851356 16 H 3.880499 4.887719 3.358394 4.259747 3.373892 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497639 2.230639 0.000000 9 H 2.162198 2.985715 1.106017 0.000000 10 H 2.175114 2.448751 1.097978 1.772540 0.000000 11 C 2.897552 3.860951 2.606680 2.892767 3.551941 12 H 3.880732 4.887937 3.358873 3.374646 4.260159 13 H 3.326487 4.127818 3.353909 3.851635 4.215936 14 C 2.515115 3.312010 1.623683 2.224877 2.254059 15 H 2.814740 3.325678 2.221167 3.105546 2.515959 16 H 3.449703 4.228770 2.221599 2.484165 2.578579 11 12 13 14 15 11 C 0.000000 12 H 1.099426 0.000000 13 H 1.100684 1.773514 0.000000 14 C 1.543417 2.200887 2.197592 0.000000 15 H 2.197582 2.943783 2.344082 1.100674 0.000000 16 H 2.200862 2.355242 2.943922 1.099418 1.773537 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): 4.6456928 4.4639806 2.6832820 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 146.5269822377 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825435644077E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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 0.002816383 -0.000634233 -0.001531716 2 1 -0.001534409 0.000786651 0.003164924 3 6 0.027100545 -0.007446470 -0.014587466 4 1 0.001630751 -0.000380886 -0.001419352 5 1 -0.000381618 0.001042737 -0.000655302 6 6 0.002829196 0.000632646 -0.001530968 7 1 -0.001535146 -0.000783142 0.003165604 8 6 0.027168815 0.007401379 -0.014599448 9 1 -0.000383924 -0.001040490 -0.000656363 10 1 0.001634596 0.000378403 -0.001419625 11 6 -0.028940932 0.004394106 0.014631313 12 1 -0.000385390 -0.001129656 -0.000143047 13 1 -0.000329331 -0.001295195 0.000545059 14 6 -0.028981207 -0.004347704 0.014635276 15 1 -0.000325525 0.001294793 0.000544872 16 1 -0.000382804 0.001127061 -0.000143760 ------------------------------------------------------------------- Cartesian Forces: Max 0.028981207 RMS 0.009376550 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626965 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # 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 -1.237929 0.672006 -0.305889 2 1 0 -1.932617 1.284401 -0.864394 3 6 0 -0.112920 1.343450 0.428900 4 1 0 -0.144755 2.439127 0.338378 5 1 0 -0.162495 1.115633 1.512330 6 6 0 -1.239907 -0.668474 -0.305968 7 1 0 -1.936400 -1.278755 -0.864538 8 6 0 -0.116844 -1.343250 0.428728 9 1 0 -0.165860 -1.115580 1.512209 10 1 0 -0.151697 -2.438804 0.337891 11 6 0 1.252262 0.771939 -0.146075 12 1 0 2.083572 1.166828 0.458547 13 1 0 1.388487 1.160577 -1.169116 14 6 0 1.250089 -0.775374 -0.145992 15 1 0 1.385469 -1.164479 -1.168961 16 1 0 2.080144 -1.172490 0.458889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.502131 2.233247 0.000000 4 H 2.175506 2.444688 1.099871 0.000000 5 H 2.158538 2.968271 1.108233 1.769213 0.000000 6 C 1.340481 2.146021 2.420324 3.357338 2.765875 7 H 2.146024 2.563159 3.445870 4.298795 3.811736 8 C 2.420279 3.445830 2.686702 3.783558 2.687449 9 H 2.765913 3.811769 2.687599 3.743563 2.231216 10 H 3.357304 4.298770 3.783548 4.877936 3.743454 11 C 2.497315 3.304853 1.587747 2.228422 2.206800 12 H 3.444065 4.230103 2.203781 2.568780 2.481511 13 H 2.807477 3.337352 2.200299 2.501611 3.098019 14 C 2.882831 3.858549 2.584126 3.537403 2.884672 15 H 3.316593 4.135151 3.329870 4.195192 3.845052 16 H 3.872553 4.887704 3.337721 4.243640 3.372637 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502122 2.233267 0.000000 9 H 2.158529 2.968225 1.108227 0.000000 10 H 2.175506 2.444732 1.099866 1.769221 0.000000 11 C 2.882926 3.858640 2.584351 2.885083 3.537541 12 H 3.872768 4.887904 3.338145 3.373357 4.244004 13 H 3.316459 4.134970 3.329906 3.845308 4.195090 14 C 2.497419 3.305059 1.587857 2.206871 2.228485 15 H 2.807735 3.337746 2.200344 3.098013 2.501477 16 H 3.444093 4.230293 2.203820 2.481382 2.568912 11 12 13 14 15 11 C 0.000000 12 H 1.101173 0.000000 13 H 1.102819 1.769879 0.000000 14 C 1.547315 2.198252 2.194048 0.000000 15 H 2.194028 2.927648 2.325058 1.102813 0.000000 16 H 2.198221 2.339321 2.927797 1.101169 1.769896 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): 4.6737266 4.5253449 2.7019661 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 146.8579981831 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399943413242E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.002298260 -0.000274539 -0.000579162 2 1 -0.001213804 0.000489246 0.002649903 3 6 0.015838380 -0.002845378 -0.010320841 4 1 0.001219991 -0.000111906 -0.001343624 5 1 -0.000227172 0.001030290 -0.000537476 6 6 0.002311275 0.000274613 -0.000579124 7 1 -0.001213453 -0.000486657 0.002650498 8 6 0.015882736 0.002825391 -0.010331135 9 1 -0.000228861 -0.001028291 -0.000538523 10 1 0.001222181 0.000110189 -0.001343578 11 6 -0.017349842 0.001133128 0.009673294 12 1 -0.000353451 -0.000802231 0.000069791 13 1 -0.000233368 -0.000993262 0.000392783 14 6 -0.017370539 -0.001112817 0.009675434 15 1 -0.000230694 0.000992334 0.000392664 16 1 -0.000351640 0.000799891 0.000069096 ------------------------------------------------------------------- Cartesian Forces: Max 0.017370539 RMS 0.005713965 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 = 0.005018424 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65748 # 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 -1.235695 0.671736 -0.305706 2 1 0 -1.949988 1.290008 -0.831494 3 6 0 -0.099864 1.343015 0.418483 4 1 0 -0.130593 2.439660 0.318392 5 1 0 -0.165437 1.131761 1.506364 6 6 0 -1.237655 -0.668201 -0.305786 7 1 0 -1.953760 -1.284324 -0.831632 8 6 0 -0.103750 -1.342827 0.418301 9 1 0 -0.168827 -1.131678 1.506230 10 1 0 -0.137517 -2.439355 0.317910 11 6 0 1.237907 0.771930 -0.137020 12 1 0 2.079695 1.158240 0.461480 13 1 0 1.387099 1.149090 -1.164888 14 6 0 1.235722 -0.775355 -0.136937 15 1 0 1.384113 -1.153012 -1.164736 16 1 0 2.076288 -1.163935 0.461811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.505050 2.233431 0.000000 4 H 2.176305 2.440110 1.101632 0.000000 5 H 2.154222 2.945377 1.110141 1.767227 0.000000 6 C 1.339938 2.149039 2.421596 3.357676 2.770091 7 H 2.149043 2.574334 3.450018 4.302854 3.808121 8 C 2.421558 3.449985 2.685844 3.783901 2.703936 9 H 2.770130 3.808156 2.704081 3.763892 2.263442 10 H 3.357644 4.302828 3.783894 4.879020 3.763784 11 C 2.481371 3.303540 1.557033 2.204885 2.190791 12 H 3.437596 4.234086 2.187799 2.558883 2.476510 13 H 2.800912 3.356660 2.180764 2.483763 3.089702 14 C 2.868877 3.859648 2.565106 3.522848 2.881107 15 H 3.306211 4.146761 3.307404 4.171486 3.841363 16 H 3.863676 4.889312 3.319987 4.228095 3.374410 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 1.505046 2.233448 0.000000 9 H 2.154207 2.945316 1.110139 0.000000 10 H 2.176301 2.440140 1.101632 1.767230 0.000000 11 C 2.868949 3.859715 2.565272 2.881474 3.522939 12 H 3.863857 4.889479 3.320335 3.375067 4.228395 13 H 3.306046 4.146553 3.307381 3.841573 4.171340 14 C 2.481448 3.303702 1.557080 2.190827 2.204896 15 H 2.801162 3.357022 2.180774 3.089683 2.483601 16 H 3.437612 4.234238 2.187798 2.476367 2.558971 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.104998 1.767723 0.000000 14 C 1.547286 2.192984 2.187027 0.000000 15 H 2.187002 2.910377 2.302103 1.104996 0.000000 16 H 2.192955 2.322177 2.910535 1.102744 1.767733 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): 4.6972904 4.5842392 2.7156025 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 147.1564991701 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165399794392E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=9.30D-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 0.000894858 0.000048084 0.000586659 2 1 -0.000732018 0.000038116 0.001785028 3 6 0.004761502 0.001784912 -0.005690861 4 1 0.000623041 0.000131817 -0.001187409 5 1 -0.000157500 0.001037038 -0.000374449 6 6 0.000906001 -0.000044394 0.000585570 7 1 -0.000730423 -0.000036650 0.001785194 8 6 0.004773108 -0.001785427 -0.005694936 9 1 -0.000159125 -0.001035190 -0.000375074 10 1 0.000623256 -0.000132631 -0.001186889 11 6 -0.005254132 -0.000926274 0.004421293 12 1 -0.000194456 -0.000368959 0.000235496 13 1 0.000044801 -0.000540875 0.000228621 14 6 -0.005251991 0.000923822 0.004418606 15 1 0.000046361 0.000539417 0.000228330 16 1 -0.000193285 0.000367194 0.000234821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694936 RMS 0.002187247 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014494137 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91539 # 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 -1.235469 0.671614 -0.301944 2 1 0 -1.972810 1.290315 -0.794924 3 6 0 -0.094346 1.351100 0.406117 4 1 0 -0.119519 2.446664 0.281577 5 1 0 -0.169574 1.165483 1.498760 6 6 0 -1.237404 -0.668066 -0.302029 7 1 0 -1.976536 -1.284575 -0.795070 8 6 0 -0.098227 -1.350905 0.405932 9 1 0 -0.173024 -1.165347 1.498613 10 1 0 -0.126461 -2.446365 0.281120 11 6 0 1.233136 0.770175 -0.129052 12 1 0 2.076239 1.152632 0.471524 13 1 0 1.394576 1.139548 -1.159381 14 6 0 1.230965 -0.773621 -0.128979 15 1 0 1.391621 -1.143522 -1.159240 16 1 0 2.072860 -1.158368 0.471832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 C 1.505063 2.230432 0.000000 4 H 2.176383 2.435301 1.102907 0.000000 5 H 2.150017 2.920313 1.110847 1.767898 0.000000 6 C 1.339681 2.149191 2.425919 3.360328 2.782984 7 H 2.149193 2.574893 3.454313 4.304629 3.811765 8 C 2.425901 3.454296 2.702009 3.799665 2.744372 9 H 2.783023 3.811800 2.744493 3.811910 2.330833 10 H 3.360306 4.304608 3.799658 4.893034 3.811818 11 C 2.476614 3.315422 1.544697 2.192922 2.184866 12 H 3.434682 4.244720 2.180620 2.555768 2.469626 13 H 2.805583 3.390405 2.170812 2.465237 3.084307 14 C 2.863899 3.868784 2.560707 3.516049 2.893298 15 H 3.306248 4.168415 3.298724 4.153184 3.851467 16 H 3.859094 4.895729 3.316403 4.223621 3.388713 6 7 8 9 10 6 C 0.000000 7 H 1.081430 0.000000 8 C 1.505059 2.230437 0.000000 9 H 2.150001 2.920248 1.110846 0.000000 10 H 2.176375 2.435307 1.102908 1.767898 0.000000 11 C 2.863918 3.868795 2.560804 2.893584 3.516088 12 H 3.859217 4.895838 3.316671 3.389266 4.223852 13 H 3.306030 4.168152 3.298640 3.851602 4.152996 14 C 2.476677 3.315541 1.544712 2.184877 2.192910 15 H 2.805823 3.390723 2.170811 3.084279 2.465079 16 H 3.434691 4.244829 2.180603 2.469478 2.555840 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106380 1.767679 0.000000 14 C 1.543798 2.187589 2.179155 0.000000 15 H 2.179137 2.898347 2.283072 1.106379 0.000000 16 H 2.187573 2.311003 2.898507 1.103536 1.767683 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): 4.6962941 4.6135207 2.7083588 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 147.2164768112 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587096721176E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=9.05D-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 -0.000625306 0.000149818 0.001532458 2 1 -0.000260668 -0.000239689 0.000835697 3 6 0.000440874 0.003137814 -0.003416334 4 1 0.000154927 0.000054753 -0.000940533 5 1 -0.000067692 0.000933098 -0.000337100 6 6 -0.000619074 -0.000143968 0.001530725 7 1 -0.000259096 0.000240103 0.000835209 8 6 0.000436938 -0.003134753 -0.003416188 9 1 -0.000069628 -0.000931766 -0.000337042 10 1 0.000154562 -0.000055145 -0.000939781 11 6 0.000128161 -0.000310187 0.001845769 12 1 -0.000076287 -0.000070612 0.000304802 13 1 0.000301853 -0.000150258 0.000178250 14 6 0.000133631 0.000302001 0.001841975 15 1 0.000302420 0.000148880 0.000177903 16 1 -0.000075614 0.000069910 0.000304189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416334 RMS 0.001135331 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029667523 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16576 # 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 -1.238293 0.671506 -0.295333 2 1 0 -1.990399 1.286393 -0.770818 3 6 0 -0.093117 1.361902 0.393674 4 1 0 -0.115129 2.454636 0.240885 5 1 0 -0.171679 1.203877 1.490397 6 6 0 -1.240209 -0.667940 -0.295425 7 1 0 -1.994077 -1.280608 -0.770983 8 6 0 -0.097015 -1.361699 0.393490 9 1 0 -0.175214 -1.203696 1.490242 10 1 0 -0.122102 -2.454334 0.240459 11 6 0 1.234942 0.769659 -0.122908 12 1 0 2.073208 1.150471 0.486127 13 1 0 1.410339 1.135582 -1.152635 14 6 0 1.232782 -0.773133 -0.122846 15 1 0 1.407397 -1.139614 -1.152506 16 1 0 2.069850 -1.156227 0.486409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.504262 2.227425 0.000000 4 H 2.174529 2.430014 1.103583 0.000000 5 H 2.147071 2.903041 1.110831 1.768863 0.000000 6 C 1.339448 2.146672 2.431241 3.362129 2.799038 7 H 2.146672 2.567004 3.457301 4.301903 3.821994 8 C 2.431238 3.457298 2.723605 3.819428 2.791229 9 H 2.799071 3.822020 2.791325 3.866251 2.407575 10 H 3.362118 4.301890 3.819421 4.908975 3.866175 11 C 2.481180 3.330108 1.543162 2.189562 2.184006 12 H 3.436004 4.255736 2.178581 2.559260 2.459864 13 H 2.822337 3.425427 2.168565 2.451297 3.081082 14 C 2.867568 3.879486 2.565771 3.516769 2.912668 15 H 3.318822 4.192400 3.301485 4.144666 3.869156 16 H 3.859474 4.902309 3.320844 4.227618 3.406250 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504260 2.227424 0.000000 9 H 2.147057 2.902984 1.110831 0.000000 10 H 2.174520 2.430008 1.103584 1.768862 0.000000 11 C 2.867546 3.879453 2.565827 2.912889 3.516779 12 H 3.859556 4.902375 3.321062 3.406721 4.227808 13 H 3.318569 4.192097 3.301368 3.869237 4.144464 14 C 2.481236 3.330200 1.543170 2.184008 2.189552 15 H 2.822567 3.425707 2.168567 3.081052 2.451165 16 H 3.436012 4.255820 2.178568 2.459725 2.559341 11 12 13 14 15 11 C 0.000000 12 H 1.103917 0.000000 13 H 1.106797 1.767811 0.000000 14 C 1.542794 2.185731 2.176048 0.000000 15 H 2.176037 2.893598 2.275197 1.106796 0.000000 16 H 2.185722 2.306701 2.893753 1.103918 1.767813 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): 4.6809370 4.6164984 2.6886971 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 147.1093815941 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= -0.000104 0.000000 -0.000152 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138638748410E-03 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000772974 0.000065436 0.001578371 2 1 -0.000217757 -0.000129226 0.000457188 3 6 0.000194784 0.002407790 -0.002749904 4 1 0.000065624 -0.000062047 -0.000736891 5 1 -0.000012829 0.000741907 -0.000326865 6 6 -0.000769926 -0.000061551 0.001576999 7 1 -0.000217011 0.000129625 0.000456731 8 6 0.000190230 -0.002406126 -0.002749558 9 1 -0.000014649 -0.000741121 -0.000326644 10 1 0.000065674 0.000061683 -0.000736361 11 6 0.000515202 -0.000000505 0.001323191 12 1 -0.000087488 -0.000042715 0.000275934 13 1 0.000315566 -0.000065289 0.000180827 14 6 0.000516953 -0.000004576 0.001320908 15 1 0.000315682 0.000064224 0.000180567 16 1 -0.000087083 0.000042491 0.000275508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749904 RMS 0.000917339 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 = 0.025175181 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # 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 -1.242120 0.671362 -0.287885 2 1 0 -2.006653 1.282526 -0.749275 3 6 0 -0.092120 1.372171 0.380628 4 1 0 -0.111856 2.461141 0.199274 5 1 0 -0.172663 1.242428 1.480936 6 6 0 -1.244024 -0.667781 -0.287982 7 1 0 -2.010297 -1.276699 -0.749457 8 6 0 -0.096039 -1.371963 0.380447 9 1 0 -0.176294 -1.242214 1.480776 10 1 0 -0.118850 -2.460837 0.198874 11 6 0 1.237694 0.769454 -0.116873 12 1 0 2.069511 1.148422 0.502755 13 1 0 1.428990 1.132979 -1.144855 14 6 0 1.235540 -0.772949 -0.116820 15 1 0 1.426047 -1.137069 -1.144736 16 1 0 2.066167 -1.154188 0.503013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503511 2.224894 0.000000 4 H 2.172126 2.424693 1.104144 0.000000 5 H 2.144431 2.887727 1.110855 1.769638 0.000000 6 C 1.339144 2.144316 2.436253 3.362942 2.815277 7 H 2.144314 2.559227 3.460203 4.298327 3.833738 8 C 2.436257 3.460207 2.744137 3.837416 2.837602 9 H 2.815301 3.833752 2.837679 3.919342 2.484645 10 H 3.362937 4.298320 3.837408 4.921983 3.919279 11 C 2.487639 3.344991 1.542459 2.187016 2.183072 12 H 3.437965 4.266225 2.176609 2.563921 2.448065 13 H 2.842941 3.461573 2.167507 2.438217 3.077669 14 C 2.872994 3.890603 2.571318 3.517773 2.932167 15 H 3.335226 4.218324 3.305730 4.137466 3.887420 16 H 3.860429 4.908529 3.325007 4.231624 3.422347 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503510 2.224891 0.000000 9 H 2.144417 2.887679 1.110855 0.000000 10 H 2.172118 2.424682 1.104145 1.769636 0.000000 11 C 2.872951 3.890546 2.571350 2.932346 3.517768 12 H 3.860489 4.908572 3.325193 3.422764 4.231787 13 H 3.334962 4.218006 3.305600 3.887469 4.137262 14 C 2.487689 3.345063 1.542464 2.183070 2.187008 15 H 2.843157 3.461821 2.167511 3.077639 2.438105 16 H 3.437969 4.266291 2.176599 2.447938 2.564007 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542404 2.184273 2.174130 0.000000 15 H 2.174123 2.889938 2.270050 1.107018 0.000000 16 H 2.184268 2.302613 2.890086 1.104299 1.767802 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): 4.6664563 4.6144412 2.6679329 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 146.9856724665 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715999319908E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 -0.000645617 0.000061217 0.001280210 2 1 -0.000156382 -0.000088144 0.000344787 3 6 0.000138114 0.001726167 -0.002148174 4 1 0.000045037 -0.000124327 -0.000555347 5 1 0.000000835 0.000566542 -0.000315032 6 6 -0.000644500 -0.000058967 0.001279443 7 1 -0.000156013 0.000088422 0.000344535 8 6 0.000134067 -0.001725377 -0.002147917 9 1 -0.000000672 -0.000566114 -0.000314828 10 1 0.000045355 0.000124007 -0.000555045 11 6 0.000455012 0.000025995 0.001009264 12 1 -0.000091243 -0.000038177 0.000213902 13 1 0.000255885 -0.000046723 0.000171431 14 6 0.000455247 -0.000028651 0.001007915 15 1 0.000255862 0.000045969 0.000171221 16 1 -0.000090986 0.000038159 0.000213634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148174 RMS 0.000705418 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 = 0.033018174 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # 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 -1.246193 0.671206 -0.280257 2 1 0 -2.022569 1.278993 -0.727371 3 6 0 -0.091125 1.381769 0.367323 4 1 0 -0.108742 2.466208 0.157631 5 1 0 -0.173384 1.280511 1.470559 6 6 0 -1.248092 -0.667613 -0.280357 7 1 0 -2.026191 -1.273125 -0.727562 8 6 0 -0.095068 -1.381558 0.367143 9 1 0 -0.177116 -1.280276 1.470394 10 1 0 -0.115752 -2.465904 0.157248 11 6 0 1.240640 0.769249 -0.110810 12 1 0 2.065358 1.146376 0.519988 13 1 0 1.448395 1.130721 -1.136501 14 6 0 1.238486 -0.772758 -0.110764 15 1 0 1.445446 -1.134864 -1.136391 16 1 0 2.062021 -1.152145 0.520225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222474 0.000000 4 H 2.169694 2.419801 1.104667 0.000000 5 H 2.141852 2.872348 1.110923 1.770264 0.000000 6 C 1.338821 2.142174 2.440907 3.363151 2.831235 7 H 2.142173 2.552120 3.462905 4.294506 3.845216 8 C 2.440914 3.462911 2.763330 3.853490 2.882755 9 H 2.831252 3.845221 2.882819 3.970411 2.560790 10 H 3.363149 4.294503 3.853483 4.932117 3.970357 11 C 2.494527 3.359839 1.541879 2.184619 2.182104 12 H 3.439847 4.276053 2.174657 2.569040 2.435886 13 H 2.864457 3.498137 2.166710 2.425485 3.073982 14 C 2.878783 3.901841 2.576513 3.518232 2.951249 15 H 3.352578 4.245130 3.309932 4.130098 3.905232 16 H 3.861303 4.914346 3.328684 4.235111 3.437730 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502810 2.222470 0.000000 9 H 2.141839 2.872305 1.110924 0.000000 10 H 2.169687 2.419791 1.104667 1.770263 0.000000 11 C 2.878734 3.901777 2.576534 2.951405 3.518220 12 H 3.861354 4.914380 3.328852 3.438110 4.235255 13 H 3.352317 4.244815 3.309800 3.905265 4.129898 14 C 2.494571 3.359899 1.541882 2.182101 2.184613 15 H 2.864658 3.498359 2.166715 3.073951 2.425388 16 H 3.439847 4.276106 2.174649 2.435769 2.569126 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542009 2.182805 2.172425 0.000000 15 H 2.172420 2.886509 2.265587 1.107187 0.000000 16 H 2.182803 2.298524 2.886651 1.104668 1.767721 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): 4.6537036 4.6108809 2.6477619 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 146.8650953050 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115149411809E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.000468488 0.000068856 0.000958551 2 1 -0.000090844 -0.000069810 0.000268510 3 6 0.000092947 0.001208896 -0.001582049 4 1 0.000031214 -0.000160879 -0.000394993 5 1 0.000006017 0.000418059 -0.000293937 6 6 -0.000468343 -0.000067562 0.000958341 7 1 -0.000090641 0.000069957 0.000268425 8 6 0.000089787 -0.001208562 -0.001581909 9 1 0.000004876 -0.000417854 -0.000293795 10 1 0.000031670 0.000160651 -0.000394841 11 6 0.000330578 0.000038344 0.000744242 12 1 -0.000084821 -0.000031059 0.000149643 13 1 0.000185223 -0.000036644 0.000150532 14 6 0.000330286 -0.000039663 0.000743435 15 1 0.000185181 0.000036132 0.000150361 16 1 -0.000084642 0.000031138 0.000149484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582049 RMS 0.000516259 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 = 0.045039742 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 = 4.94897 # 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 -1.250229 0.671046 -0.272537 2 1 0 -2.038027 1.275673 -0.704987 3 6 0 -0.090136 1.390943 0.353876 4 1 0 -0.105730 2.470076 0.115887 5 1 0 -0.174008 1.318557 1.459361 6 6 0 -1.252126 -0.667444 -0.272637 7 1 0 -2.041636 -1.269767 -0.705180 8 6 0 -0.094103 -1.390732 0.353698 9 1 0 -0.177843 -1.318309 1.459192 10 1 0 -0.112749 -2.469774 0.115516 11 6 0 1.243545 0.769045 -0.104708 12 1 0 2.060817 1.144383 0.537361 13 1 0 1.467887 1.128585 -1.127751 14 6 0 1.241389 -0.772565 -0.104668 15 1 0 1.464929 -1.132779 -1.127648 16 1 0 2.057486 -1.150150 0.537579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.502152 2.220081 0.000000 4 H 2.167316 2.415410 1.105174 0.000000 5 H 2.139391 2.856713 1.111022 1.770756 0.000000 6 C 1.338491 2.140156 2.445342 3.362916 2.847166 7 H 2.140155 2.545442 3.465448 4.290491 3.856513 8 C 2.445348 3.465454 2.781678 3.868142 2.927306 9 H 2.847180 3.856514 2.927364 4.020140 2.636869 10 H 3.362915 4.290488 3.868134 4.939855 4.020090 11 C 2.501335 3.374274 1.541350 2.182363 2.181222 12 H 3.441367 4.284996 2.172800 2.574690 2.423812 13 H 2.885981 3.534373 2.165984 2.412986 3.070025 14 C 2.884502 3.912829 2.581470 3.518251 2.970240 15 H 3.370027 4.272000 3.313958 4.122367 3.922726 16 H 3.861868 4.919534 3.332144 4.238321 3.453080 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502152 2.220077 0.000000 9 H 2.139379 2.856674 1.111023 0.000000 10 H 2.167311 2.415401 1.105174 1.770755 0.000000 11 C 2.884454 3.912766 2.581487 2.970383 3.518236 12 H 3.861917 4.919568 3.332300 3.453436 4.238452 13 H 3.369779 4.271699 3.313829 3.922753 4.122173 14 C 2.501376 3.374327 1.541353 2.181218 2.182359 15 H 2.886168 3.534578 2.165989 3.069994 2.412899 16 H 3.441364 4.285039 2.172792 2.423704 2.574775 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181365 2.170800 0.000000 15 H 2.170796 2.883193 2.261366 1.107345 0.000000 16 H 2.181363 2.294536 2.883329 1.105018 1.767599 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): 4.6416737 4.6071101 2.6283822 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 146.7490016903 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146067161384E-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=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 -0.000290138 0.000077683 0.000665940 2 1 -0.000031735 -0.000056913 0.000196968 3 6 0.000050963 0.000807907 -0.001061825 4 1 0.000019502 -0.000186996 -0.000253057 5 1 0.000009883 0.000290410 -0.000272711 6 6 -0.000290352 -0.000076984 0.000666011 7 1 -0.000031588 0.000056947 0.000196971 8 6 0.000048736 -0.000807771 -0.001061771 9 1 0.000009091 -0.000290327 -0.000272633 10 1 0.000020034 0.000186861 -0.000252982 11 6 0.000199945 0.000050178 0.000507553 12 1 -0.000075004 -0.000024287 0.000090682 13 1 0.000117987 -0.000028901 0.000126651 14 6 0.000199570 -0.000050790 0.000507087 15 1 0.000117970 0.000028579 0.000126515 16 1 -0.000074864 0.000024404 0.000090602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061825 RMS 0.000351332 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 = 0.066044367 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # 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 -1.254075 0.670886 -0.264730 2 1 0 -2.052825 1.272481 -0.682353 3 6 0 -0.089165 1.399869 0.340354 4 1 0 -0.102831 2.472875 0.073944 5 1 0 -0.174552 1.356900 1.447368 6 6 0 -1.255972 -0.667275 -0.264828 7 1 0 -2.056425 -1.266539 -0.682541 8 6 0 -0.093157 -1.399657 0.340177 9 1 0 -0.178492 -1.356644 1.447195 10 1 0 -0.109857 -2.472574 0.073578 11 6 0 1.246278 0.768855 -0.098577 12 1 0 2.055897 1.142435 0.554682 13 1 0 1.487164 1.126501 -1.118690 14 6 0 1.244120 -0.772384 -0.098542 15 1 0 1.484199 -1.130744 -1.118593 16 1 0 2.052570 -1.148198 0.554884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217682 0.000000 4 H 2.165001 2.411515 1.105669 0.000000 5 H 2.137116 2.840905 1.111134 1.771112 0.000000 6 C 1.338162 2.138213 2.449646 3.362297 2.863279 7 H 2.138211 2.539023 3.467875 4.286259 3.867866 8 C 2.449652 3.467880 2.799529 3.881685 2.971717 9 H 2.863293 3.867867 2.971773 4.068999 2.713546 10 H 3.362296 4.286257 3.881677 4.945454 4.068950 11 C 2.507782 3.387995 1.540859 2.180261 2.180482 12 H 3.442341 4.292873 2.171060 2.580946 2.412010 13 H 2.907099 3.569765 2.165261 2.400663 3.065785 14 C 2.889918 3.923283 2.586302 3.517916 2.989367 15 H 3.387196 4.298410 3.317831 4.114229 3.940049 16 H 3.861960 4.923891 3.335521 4.241371 3.468734 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217678 0.000000 9 H 2.137105 2.840867 1.111135 0.000000 10 H 2.164996 2.411507 1.105669 1.771111 0.000000 11 C 2.889873 3.923225 2.586318 2.989503 3.517898 12 H 3.862011 4.923929 3.335668 3.469074 4.241491 13 H 3.386962 4.298127 3.317708 3.940074 4.114040 14 C 2.507819 3.388044 1.540862 2.180478 2.180258 15 H 2.907276 3.569958 2.165266 3.065753 2.400582 16 H 3.442334 4.292909 2.171054 2.411909 2.581030 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767451 0.000000 14 C 1.541241 2.179958 2.169225 0.000000 15 H 2.169221 2.879936 2.257247 1.107504 0.000000 16 H 2.179957 2.290636 2.880068 1.105348 1.767449 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): 4.6296493 4.6038748 2.6098524 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 146.6375604066 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165866340382E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000134809 0.000085791 0.000405559 2 1 0.000016718 -0.000045933 0.000130912 3 6 0.000014413 0.000482361 -0.000596919 4 1 0.000009630 -0.000206458 -0.000126839 5 1 0.000013200 0.000177158 -0.000252962 6 6 -0.000135091 -0.000085504 0.000405643 7 1 0.000016848 0.000045868 0.000130944 8 6 0.000013034 -0.000482286 -0.000596917 9 1 0.000012724 -0.000177136 -0.000252933 10 1 0.000010211 0.000206394 -0.000126795 11 6 0.000086729 0.000060479 0.000298348 12 1 -0.000063747 -0.000018378 0.000039099 13 1 0.000058669 -0.000022378 0.000102872 14 6 0.000086422 -0.000060695 0.000298136 15 1 0.000058685 0.000022209 0.000102775 16 1 -0.000063636 0.000018507 0.000039077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596919 RMS 0.000211503 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 = 0.109222813 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 = 5.47163 # 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 -1.257685 0.670728 -0.256835 2 1 0 -2.066904 1.269388 -0.659566 3 6 0 -0.088218 1.408599 0.326778 4 1 0 -0.100055 2.474625 0.031791 5 1 0 -0.175011 1.395610 1.434553 6 6 0 -1.259582 -0.667108 -0.256931 7 1 0 -2.070497 -1.263410 -0.659750 8 6 0 -0.092234 -1.408388 0.326601 9 1 0 -0.179057 -1.395352 1.434374 10 1 0 -0.107084 -2.474325 0.031426 11 6 0 1.248797 0.768684 -0.092424 12 1 0 2.050599 1.140526 0.571898 13 1 0 1.506134 1.124450 -1.109347 14 6 0 1.246637 -0.772220 -0.092391 15 1 0 1.503166 -1.128744 -1.109252 16 1 0 2.047274 -1.146279 0.572091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215277 0.000000 4 H 2.162742 2.408125 1.106150 0.000000 5 H 2.135048 2.824983 1.111246 1.771336 0.000000 6 C 1.337838 2.136329 2.453848 3.361302 2.879621 7 H 2.136327 2.532800 3.470201 4.281796 3.879351 8 C 2.453854 3.470206 2.816990 3.894196 3.016093 9 H 2.879637 3.879354 3.016150 4.117062 2.790965 10 H 3.361300 4.281793 3.894186 4.948955 4.117011 11 C 2.513778 3.400916 1.540400 2.178317 2.179891 12 H 3.442709 4.299643 2.169443 2.587826 2.400537 13 H 2.927684 3.604151 2.164522 2.388517 3.061242 14 C 2.894956 3.933116 2.591045 3.517244 3.008676 15 H 3.403970 4.324193 3.321565 4.105674 3.957219 16 H 3.861526 4.927361 3.338848 4.244277 3.484765 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215273 0.000000 9 H 2.135037 2.824944 1.111247 0.000000 10 H 2.162738 2.408118 1.106151 1.771335 0.000000 11 C 2.894914 3.933063 2.591060 3.008809 3.517224 12 H 3.861579 4.927402 3.338992 3.485098 4.244391 13 H 3.403745 4.323922 3.321445 3.957244 4.105486 14 C 2.513813 3.400962 1.540402 2.179887 2.178314 15 H 2.927855 3.604338 2.164526 3.061207 2.388439 16 H 3.442699 4.299673 2.169437 2.400441 2.587911 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167693 0.000000 15 H 2.167689 2.876723 2.253196 1.107665 0.000000 16 H 2.178584 2.286808 2.876852 1.105656 1.767280 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): 4.6174217 4.6014108 2.5921793 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 146.5308374428 Hartrees. Integral buffers will 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:\exercise\E1IRCtsPM6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967660849E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=9.41D-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 -0.000010987 0.000093006 0.000175505 2 1 0.000055089 -0.000036510 0.000072192 3 6 -0.000016161 0.000211320 -0.000189983 4 1 0.000001487 -0.000219743 -0.000015065 5 1 0.000015978 0.000075199 -0.000233853 6 6 -0.000011261 -0.000093018 0.000175507 7 1 0.000055206 0.000036357 0.000072211 8 6 -0.000016791 -0.000211264 -0.000190017 9 1 0.000015780 -0.000075206 -0.000233868 10 1 0.000002105 0.000219740 -0.000015032 11 6 -0.000001410 0.000068628 0.000115673 12 1 -0.000052068 -0.000013347 -0.000005051 13 1 0.000008314 -0.000016747 0.000080584 14 6 -0.000001633 -0.000068607 0.000115685 15 1 0.000008354 0.000016709 0.000080551 16 1 -0.000052002 0.000013482 -0.000005039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233868 RMS 0.000105502 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 = 0.228172147 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73299 # 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 -5.73299 2 -0.11452 -5.47163 3 -0.11432 -5.21030 4 -0.11401 -4.94897 5 -0.11358 -4.68766 6 -0.11300 -4.42638 7 -0.11226 -4.16576 8 -0.11120 -3.91539 9 -0.10886 -3.65748 10 -0.10461 -3.39654 11 -0.09858 -3.13531 12 -0.09109 -2.87403 13 -0.08244 -2.61275 14 -0.07290 -2.35146 15 -0.06274 -2.09017 16 -0.05222 -1.82889 17 -0.04159 -1.56762 18 -0.03114 -1.30636 19 -0.02126 -1.04510 20 -0.01249 -0.78383 21 -0.00557 -0.52256 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52231 26 -0.00628 0.78349 27 -0.00946 1.04470 28 -0.01264 1.30593 29 -0.01570 1.56719 30 -0.01858 1.82848 31 -0.02125 2.08977 32 -0.02368 2.35108 33 -0.02590 2.61239 34 -0.02788 2.87370 35 -0.02965 3.13501 36 -0.03122 3.39632 37 -0.03261 3.65763 38 -0.03382 3.91894 39 -0.03487 4.18024 40 -0.03578 4.44153 41 -0.03657 4.70283 42 -0.03724 4.96412 43 -0.03782 5.22542 44 -0.03832 5.48671 45 -0.03874 5.74801 46 -0.03910 6.00931 47 -0.03941 6.27060 48 -0.03967 6.53189 49 -0.03989 6.79316 50 -0.04008 7.05442 51 -0.04024 7.31566 52 -0.04037 7.57686 53 -0.04049 7.83803 54 -0.04060 8.09915 55 -0.04069 8.36026 56 -0.04078 8.62138 57 -0.04086 8.88253 58 -0.04094 9.14374 59 -0.04102 9.40497 60 -0.04109 9.66618 61 -0.04116 9.92734 62 -0.04123 10.18841 63 -0.04129 10.44942 64 -0.04135 10.71042 65 -0.04140 10.97146 66 -0.04144 11.23256 67 -0.04148 11.49371 -------------------------------------------------------------------------- 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 -1.257685 0.670728 -0.256835 2 1 0 -2.066904 1.269388 -0.659566 3 6 0 -0.088218 1.408599 0.326778 4 1 0 -0.100055 2.474625 0.031791 5 1 0 -0.175011 1.395610 1.434553 6 6 0 -1.259582 -0.667108 -0.256931 7 1 0 -2.070497 -1.263410 -0.659750 8 6 0 -0.092234 -1.408388 0.326601 9 1 0 -0.179057 -1.395352 1.434374 10 1 0 -0.107084 -2.474325 0.031426 11 6 0 1.248797 0.768684 -0.092424 12 1 0 2.050599 1.140526 0.571898 13 1 0 1.506134 1.124450 -1.109347 14 6 0 1.246637 -0.772220 -0.092391 15 1 0 1.503166 -1.128744 -1.109252 16 1 0 2.047274 -1.146279 0.572091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215277 0.000000 4 H 2.162742 2.408125 1.106150 0.000000 5 H 2.135048 2.824983 1.111246 1.771336 0.000000 6 C 1.337838 2.136329 2.453848 3.361302 2.879621 7 H 2.136327 2.532800 3.470201 4.281796 3.879351 8 C 2.453854 3.470206 2.816990 3.894196 3.016093 9 H 2.879637 3.879354 3.016150 4.117062 2.790965 10 H 3.361300 4.281793 3.894186 4.948955 4.117011 11 C 2.513778 3.400916 1.540400 2.178317 2.179891 12 H 3.442709 4.299643 2.169443 2.587826 2.400537 13 H 2.927684 3.604151 2.164522 2.388517 3.061242 14 C 2.894956 3.933116 2.591045 3.517244 3.008676 15 H 3.403970 4.324193 3.321565 4.105674 3.957219 16 H 3.861526 4.927361 3.338848 4.244277 3.484765 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215273 0.000000 9 H 2.135037 2.824944 1.111247 0.000000 10 H 2.162738 2.408118 1.106151 1.771335 0.000000 11 C 2.894914 3.933063 2.591060 3.008809 3.517224 12 H 3.861579 4.927402 3.338992 3.485098 4.244391 13 H 3.403745 4.323922 3.321445 3.957244 4.105486 14 C 2.513813 3.400962 1.540402 2.179887 2.178314 15 H 2.927855 3.604338 2.164526 3.061207 2.388439 16 H 3.442699 4.299673 2.169437 2.400441 2.587911 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167693 0.000000 15 H 2.167689 2.876723 2.253196 1.107665 0.000000 16 H 2.178584 2.286808 2.876852 1.105656 1.767280 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): 4.6174217 4.6014108 2.5921793 ********************************************************************** 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 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140913 6 C -0.156308 7 H 0.134607 8 C -0.254888 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007078 APT charges: 1 1 C -0.156310 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140913 6 C -0.156308 7 H 0.134607 8 C -0.254888 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021702 3 C 0.014622 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0007 Z= 0.2494 Tot= 0.5167 N-N= 1.465308374428D+02 E-N=-2.511307681756D+02 KE=-2.116453017491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.022 41.015 2.546 -0.002 21.043 This type of calculation cannot be archived. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:44:30 2017.