Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040573/Gau-11083.inp" -scrdir="/home/scan-user-1/run/10040573/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11084. 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: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.469295.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54404 0.20725 0. H -1.07097 -0.34937 0.76482 H -0.37989 -0.34483 -0.91753 C -0.54537 1.589 0.00002 H -0.38234 2.14144 -0.91751 H -1.07347 2.14457 0.76481 C 1.28998 2.30998 0.76376 H 0.97494 1.93968 1.73437 H 1.17522 3.38029 0.65494 C 2.17128 1.60619 -0.03106 H 2.75691 2.12408 -0.79014 C 2.1727 0.19508 -0.03108 H 2.7594 -0.32162 -0.79015 C 1.29283 -0.51053 0.76369 H 0.97689 -0.14089 1.73425 H 1.18019 -1.58104 0.65479 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544041 0.207254 0.000000 2 1 0 -1.070970 -0.349367 0.764822 3 1 0 -0.379894 -0.344834 -0.917527 4 6 0 -0.545370 1.589003 0.000017 5 1 0 -0.382340 2.141439 -0.917505 6 1 0 -1.073474 2.144573 0.764810 7 6 0 1.289981 2.309984 0.763761 8 1 0 0.974942 1.939679 1.734368 9 1 0 1.175217 3.380287 0.654944 10 6 0 2.171278 1.606186 -0.031063 11 1 0 2.756909 2.124085 -0.790137 12 6 0 2.172700 0.195078 -0.031078 13 1 0 2.759401 -0.321615 -0.790153 14 6 0 1.292828 -0.510526 0.763693 15 1 0 0.976895 -0.140889 1.734249 16 1 0 1.180195 -1.581042 0.654786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381750 2.149060 2.146857 0.000000 5 H 2.146866 3.083594 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892826 3.556155 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753282 2.332873 2.985859 9 H 3.667825 4.355198 4.332154 2.568666 2.536400 10 C 3.054658 3.869082 3.331783 2.716880 2.755583 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141964 3.898248 3.994170 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275303 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536584 3.668172 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085566 0.000000 9 H 2.568204 1.081924 1.811248 0.000000 10 C 3.384035 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145002 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407514 1.411109 13 H 4.815696 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654575 3.894109 2.425651 15 H 3.219808 2.654552 2.080569 3.688212 2.755930 16 H 4.355610 3.894100 3.688238 4.961331 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445701 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081920 1.811246 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): 4.3991591 3.8661868 2.4556509 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 144.0469404188 Hartrees. Integral buffers will 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) = 0.112860182434 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-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=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-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 4.280325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268471 0.000000 0.000000 15 H 0.000000 0.000000 0.850791 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 APT charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440469404188D+02 E-N=-2.461438587546D+02 KE=-2.102707570616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 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 -0.000003910 -0.000012217 -0.000004271 2 1 -0.000001534 -0.000000524 0.000001922 3 1 0.000002864 -0.000002099 0.000000913 4 6 0.000002551 0.000008020 0.000004533 5 1 0.000003539 -0.000000144 0.000000242 6 1 0.000002333 -0.000000974 0.000001542 7 6 -0.000004389 0.000005372 0.000003684 8 1 -0.000003072 -0.000000513 -0.000004131 9 1 0.000002441 0.000000419 0.000000460 10 6 0.000002392 -0.000003577 -0.000002197 11 1 0.000000135 -0.000000098 -0.000000183 12 6 0.000005899 0.000008238 -0.000008142 13 1 0.000000175 0.000000401 -0.000000401 14 6 -0.000007598 -0.000002734 0.000003911 15 1 -0.000000020 0.000000522 0.000001587 16 1 -0.000001806 -0.000000092 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012217 RMS 0.000003791 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 -1.466213 -0.699497 -0.243267 2 1 0 -2.019568 -1.246170 0.510706 3 1 0 -1.328281 -1.241646 -1.171537 4 6 0 -1.467551 0.696855 -0.243247 5 1 0 -1.330718 1.239301 -1.171513 6 1 0 -2.022066 1.242425 0.510693 7 6 0 0.334351 1.405642 0.509474 8 1 0 0.049907 1.044128 1.493599 9 1 0 0.231680 2.477634 0.401738 10 6 0 1.234566 0.700880 -0.283070 11 1 0 1.823800 1.227278 -1.033209 12 6 0 1.235976 -0.698540 -0.283085 13 1 0 1.826293 -1.223725 -1.033228 14 6 0 0.337192 -1.405144 0.509408 15 1 0 0.051870 -1.044237 1.493485 16 1 0 0.236642 -2.477322 0.401575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083296 0.000000 3 H 1.083806 1.818747 0.000000 4 C 1.396353 2.156042 2.153812 0.000000 5 H 2.153819 3.079277 2.480948 1.083812 0.000000 6 H 2.156036 2.488597 3.079260 1.083310 1.818733 7 C 2.870585 3.545849 3.549405 2.077454 2.371885 8 H 2.890597 3.239486 3.771884 2.332361 3.007830 9 H 3.659649 4.352782 4.329170 2.544516 2.539621 10 C 3.042506 3.874335 3.336309 2.702413 2.767654 11 H 3.893668 4.824220 4.006286 3.426131 3.157571 12 C 2.702482 3.395375 2.767620 3.042658 3.336533 13 H 3.426288 4.144260 3.157656 3.893855 4.006537 14 C 2.077674 2.362117 2.371942 2.870887 3.549720 15 H 2.332323 2.301628 3.007679 2.890724 3.772044 16 H 2.544837 2.572572 2.539795 3.659982 4.329493 6 7 8 9 10 6 H 0.000000 7 C 2.362062 0.000000 8 H 2.301846 1.086325 0.000000 9 H 2.572349 1.082273 1.811116 0.000000 10 C 3.395435 1.391116 2.162820 2.152114 0.000000 11 H 4.144218 2.151777 3.092733 2.481392 1.089496 12 C 3.874566 2.422531 2.756856 3.400834 1.399421 13 H 4.824464 3.394023 3.831913 4.278081 2.148716 14 C 3.546227 2.810788 2.655202 3.885703 2.422527 15 H 3.239740 2.655180 2.088366 3.691588 2.756874 16 H 4.353181 3.885692 3.691612 4.954958 3.400817 11 12 13 14 15 11 H 0.000000 12 C 2.148720 0.000000 13 H 2.451004 1.089500 0.000000 14 C 3.394012 1.391095 2.151758 0.000000 15 H 3.831932 2.162825 3.092746 1.086310 0.000000 16 H 4.278053 2.152090 2.481362 1.082268 1.811116 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 3.9046462 2.4736685 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 144.1644033316 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -1.773489 -1.699740 -0.471979 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111550330033 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.014003460 -0.008158677 0.005654165 2 1 -0.000800576 0.000322354 -0.000480938 3 1 -0.000855447 0.000317943 -0.000222046 4 6 0.013997973 0.008179669 0.005665454 5 1 -0.000853853 -0.000321976 -0.000222541 6 1 -0.000795929 -0.000325619 -0.000481445 7 6 -0.015817908 -0.003679108 -0.003213457 8 1 0.001145711 0.000424471 0.000473658 9 1 -0.000253772 -0.000204023 -0.000172792 10 6 0.002144247 -0.005696988 -0.002612926 11 1 0.000441991 0.000181663 0.000568189 12 6 0.002136415 0.005706351 -0.002618538 13 1 0.000442189 -0.000180447 0.000567785 14 6 -0.015825226 0.003652363 -0.003211320 15 1 0.001149893 -0.000422092 0.000479814 16 1 -0.000259168 0.000204116 -0.000173062 ------------------------------------------------------------------- Cartesian Forces: Max 0.015825226 RMS 0.005070620 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 = 0.000020160 at pt 45 Maximum DWI gradient std dev = 0.028275953 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 -1.450785 -0.708160 -0.237003 2 1 0 -2.031465 -1.242852 0.505308 3 1 0 -1.339667 -1.238362 -1.175979 4 6 0 -1.452126 0.705537 -0.236974 5 1 0 -1.342084 1.235973 -1.175955 6 1 0 -2.033922 1.239076 0.505306 7 6 0 0.317067 1.401616 0.505677 8 1 0 0.064635 1.049200 1.502161 9 1 0 0.228820 2.475395 0.399594 10 6 0 1.236852 0.694713 -0.285872 11 1 0 1.830193 1.230071 -1.025865 12 6 0 1.238251 -0.692365 -0.285891 13 1 0 1.832686 -1.226501 -1.025894 14 6 0 0.319900 -1.401144 0.505615 15 1 0 0.066655 -1.049283 1.502082 16 1 0 0.233720 -2.475074 0.399423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083565 0.000000 3 H 1.084037 1.818057 0.000000 4 C 1.413698 2.163987 2.161741 0.000000 5 H 2.161734 3.073510 2.474336 1.084046 0.000000 6 H 2.163978 2.481930 3.073502 1.083573 1.818045 7 C 2.850970 3.536781 3.541500 2.041103 2.368145 8 H 2.899914 3.262032 3.791759 2.333080 3.030850 9 H 3.655318 4.352635 4.328346 2.522538 2.546814 10 C 3.032133 3.880983 3.341785 2.689445 2.781389 11 H 3.891511 4.834485 4.020412 3.416300 3.175831 12 C 2.689526 3.408823 2.781372 3.032268 3.341980 13 H 3.416460 4.156502 3.175923 3.891677 4.020629 14 C 2.041332 2.356688 2.368211 2.851250 3.541787 15 H 2.333111 2.330908 3.030759 2.900070 3.791942 16 H 2.522812 2.580823 2.546938 3.655594 4.328608 6 7 8 9 10 6 H 0.000000 7 C 2.356602 0.000000 8 H 2.331033 1.086692 0.000000 9 H 2.580632 1.082609 1.810151 0.000000 10 C 3.408851 1.404374 2.167215 2.157967 0.000000 11 H 4.156435 2.159768 3.088823 2.479347 1.089151 12 C 3.881182 2.420726 2.758180 3.394635 1.387079 13 H 4.834697 3.398500 3.833520 4.278835 2.143294 14 C 3.537124 2.802761 2.657527 3.879058 2.420717 15 H 3.262296 2.657524 2.098484 3.696638 2.758200 16 H 4.352968 3.879041 3.696638 4.950472 3.394622 11 12 13 14 15 11 H 0.000000 12 C 2.143296 0.000000 13 H 2.456573 1.089154 0.000000 14 C 3.398486 1.404357 2.159754 0.000000 15 H 3.833541 2.167227 3.088840 1.086685 0.000000 16 H 4.278817 2.157959 2.479345 1.082603 1.810152 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): 4.4259463 3.9383902 2.4887045 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 144.2406549587 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000203 0.000000 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) = 0.107293242214 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029502114 -0.016243064 0.012081851 2 1 -0.001761475 0.000644193 -0.000960374 3 1 -0.001760791 0.000634547 -0.000542018 4 6 0.029482771 0.016290468 0.012088784 5 1 -0.001758504 -0.000638945 -0.000541487 6 1 -0.001758911 -0.000648139 -0.000959858 7 6 -0.032906039 -0.007885089 -0.007429979 8 1 0.002350306 0.000872492 0.001117725 9 1 -0.000488689 -0.000406973 -0.000359294 10 6 0.004046183 -0.010445803 -0.005167737 11 1 0.001042853 0.000453994 0.001254650 12 6 0.004024767 0.010456384 -0.005169597 13 1 0.001043104 -0.000451676 0.001253934 14 6 -0.032919268 0.007828641 -0.007424958 15 1 0.002354297 -0.000867917 0.001118602 16 1 -0.000492717 0.000406886 -0.000360244 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919268 RMS 0.010511918 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 = 0.000013476 at pt 17 Maximum DWI gradient std dev = 0.010501346 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 -1.435178 -0.716669 -0.230574 2 1 0 -2.042871 -1.238987 0.499654 3 1 0 -1.350544 -1.234526 -1.179783 4 6 0 -1.436531 0.714072 -0.230541 5 1 0 -1.352948 1.232111 -1.179756 6 1 0 -2.045313 1.235185 0.499654 7 6 0 0.299694 1.397506 0.501647 8 1 0 0.079117 1.054531 1.509687 9 1 0 0.225800 2.473052 0.397366 10 6 0 1.238959 0.689360 -0.288600 11 1 0 1.837130 1.233143 -1.017836 12 6 0 1.240346 -0.687006 -0.288619 13 1 0 1.839626 -1.229558 -1.017868 14 6 0 0.302519 -1.397064 0.501587 15 1 0 0.081159 -1.054585 1.509614 16 1 0 0.230678 -2.472731 0.397189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084131 0.000000 3 H 1.084592 1.816548 0.000000 4 C 1.430741 2.171468 2.169214 0.000000 5 H 2.169205 3.066388 2.466638 1.084601 0.000000 6 H 2.171458 2.474173 3.066381 1.084141 1.816535 7 C 2.831194 3.526855 3.532433 2.004409 2.363408 8 H 2.908392 3.283782 3.810114 2.332701 3.052122 9 H 3.650681 4.351616 4.326476 2.500324 2.553369 10 C 3.021803 3.887193 3.346800 2.676234 2.794051 11 H 3.889672 4.844441 4.034463 3.406776 3.194185 12 C 2.676318 3.421341 2.794041 3.021931 3.346985 13 H 3.406938 4.168542 3.194280 3.889830 4.034668 14 C 2.004642 2.350712 2.363482 2.831467 3.532711 15 H 2.332749 2.359137 3.052050 2.908552 3.810296 16 H 2.500584 2.588754 2.553479 3.650938 4.326717 6 7 8 9 10 6 H 0.000000 7 C 2.350619 0.000000 8 H 2.359239 1.087396 0.000000 9 H 2.588577 1.083114 1.808584 0.000000 10 C 3.421361 1.417103 2.170810 2.163007 0.000000 11 H 4.168471 2.167846 3.083972 2.477207 1.088713 12 C 3.887384 2.419615 2.759585 3.389078 1.376367 13 H 4.844645 3.403201 3.834708 4.279794 2.138896 14 C 3.527188 2.794571 2.660167 3.872279 2.419603 15 H 3.284045 2.660170 2.109117 3.701654 2.759605 16 H 4.351928 3.872262 3.701649 4.945786 3.389065 11 12 13 14 15 11 H 0.000000 12 C 2.138898 0.000000 13 H 2.462702 1.088715 0.000000 14 C 3.403185 1.417084 2.167833 0.000000 15 H 3.834728 2.170823 3.083988 1.087387 0.000000 16 H 4.279777 2.163002 2.477212 1.083107 1.808586 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): 4.4371908 3.9732368 2.5035975 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 144.3270674505 Hartrees. Integral buffers will 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: "chk.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) = 0.100371861156 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=9.21D-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=2.60D-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=9.62D-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 0.041975648 -0.021908788 0.017447924 2 1 -0.002372711 0.000975341 -0.001337762 3 1 -0.002317498 0.000961704 -0.000665467 4 6 0.041945275 0.021978386 0.017455436 5 1 -0.002314312 -0.000967017 -0.000664751 6 1 -0.002369492 -0.000980703 -0.001337543 7 6 -0.046266369 -0.011464463 -0.011352390 8 1 0.003169055 0.001237872 0.001418540 9 1 -0.000730176 -0.000572645 -0.000531537 10 6 0.004989713 -0.012402892 -0.006883312 11 1 0.001586549 0.000716677 0.001898051 12 6 0.004964549 0.012415492 -0.006884578 13 1 0.001587279 -0.000713296 0.001897361 14 6 -0.046286440 0.011383483 -0.011347217 15 1 0.003173550 -0.001231482 0.001419941 16 1 -0.000734622 0.000572330 -0.000532696 ------------------------------------------------------------------- Cartesian Forces: Max 0.046286440 RMS 0.014734063 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006500860 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # 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 -1.419217 -0.724726 -0.223893 2 1 0 -2.053318 -1.234584 0.493925 3 1 0 -1.360468 -1.230163 -1.182733 4 6 0 -1.420582 0.722156 -0.223859 5 1 0 -1.362857 1.227725 -1.182702 6 1 0 -2.055746 1.230759 0.493926 7 6 0 0.282227 1.393118 0.497165 8 1 0 0.092864 1.059965 1.515950 9 1 0 0.222290 2.470488 0.394865 10 6 0 1.240709 0.685014 -0.291125 11 1 0 1.844517 1.236549 -1.009051 12 6 0 1.242087 -0.682656 -0.291145 13 1 0 1.847017 -1.232947 -1.009086 14 6 0 0.285045 -1.392707 0.497107 15 1 0 0.094925 -1.059992 1.515883 16 1 0 0.227150 -2.470169 0.394684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085035 0.000000 3 H 1.085491 1.814178 0.000000 4 C 1.446882 2.178164 2.175914 0.000000 5 H 2.175903 3.057905 2.457890 1.085502 0.000000 6 H 2.178153 2.465344 3.057897 1.085046 1.814162 7 C 2.810711 3.515621 3.521662 1.967136 2.357034 8 H 2.915230 3.303874 3.826192 2.330572 3.070829 9 H 3.645106 4.349225 4.323050 2.477602 2.558490 10 C 3.011161 3.892527 3.350968 2.662399 2.804995 11 H 3.887806 4.853715 4.048057 3.397352 3.212084 12 C 2.662486 3.432295 2.804993 3.011284 3.351144 13 H 3.397514 4.179911 3.212183 3.887957 4.048252 14 C 1.967371 2.343705 2.357116 2.810978 3.521932 15 H 2.330633 2.385336 3.070774 2.915392 3.826374 16 H 2.477849 2.595583 2.558591 3.645346 4.323273 6 7 8 9 10 6 H 0.000000 7 C 2.343606 0.000000 8 H 2.385420 1.088472 0.000000 9 H 2.595417 1.083875 1.806421 0.000000 10 C 3.432311 1.428810 2.173397 2.166951 0.000000 11 H 4.179836 2.175765 3.078165 2.474916 1.088206 12 C 3.892711 2.419009 2.760985 3.384216 1.367671 13 H 4.853911 3.407870 3.835402 4.280917 2.135803 14 C 3.515947 2.785826 2.662813 3.865057 2.418993 15 H 3.304137 2.662821 2.119958 3.706372 2.761005 16 H 4.349521 3.865039 3.706362 4.940660 3.384201 11 12 13 14 15 11 H 0.000000 12 C 2.135804 0.000000 13 H 2.469497 1.088209 0.000000 14 C 3.407852 1.428791 2.175752 0.000000 15 H 3.835423 2.173411 3.078183 1.088462 0.000000 16 H 4.280901 2.166948 2.474926 1.083867 1.806425 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): 4.4498622 4.0105075 2.5189561 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 144.4347287442 Hartrees. Integral buffers will 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: "chk.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) = 0.915967201942E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050530055 -0.024429931 0.021334432 2 1 -0.002530365 0.001267878 -0.001560563 3 1 -0.002452091 0.001249959 -0.000577351 4 6 0.050493182 0.024514077 0.021341656 5 1 -0.002448149 -0.001255475 -0.000576511 6 1 -0.002526562 -0.001273643 -0.001560433 7 6 -0.054797910 -0.014291280 -0.014770067 8 1 0.003500342 0.001460711 0.001367388 9 1 -0.001001245 -0.000721158 -0.000700543 10 6 0.004814305 -0.011836868 -0.007527815 11 1 0.001976359 0.000929267 0.002428565 12 6 0.004790609 0.011849441 -0.007528795 13 1 0.001977574 -0.000925142 0.002427940 14 6 -0.054825376 0.014195473 -0.014764985 15 1 0.003505326 -0.001453703 0.001368845 16 1 -0.001006054 0.000720394 -0.000701764 ------------------------------------------------------------------- Cartesian Forces: Max 0.054825376 RMS 0.017438206 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529737 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # 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 -1.402924 -0.732255 -0.216965 2 1 0 -2.062492 -1.229695 0.488269 3 1 0 -1.369160 -1.225323 -1.184732 4 6 0 -1.404300 0.729712 -0.216928 5 1 0 -1.371535 1.222865 -1.184698 6 1 0 -2.064907 1.225848 0.488270 7 6 0 0.264719 1.388445 0.492209 8 1 0 0.105567 1.065386 1.520832 9 1 0 0.218147 2.467683 0.392027 10 6 0 1.242070 0.681597 -0.293428 11 1 0 1.852223 1.240254 -0.999522 12 6 0 1.243441 -0.679235 -0.293448 13 1 0 1.854728 -1.236637 -0.999558 14 6 0 0.267528 -1.388065 0.492153 15 1 0 0.107647 -1.065387 1.520771 16 1 0 0.222988 -2.467368 0.391841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086200 0.000000 3 H 1.086659 1.810983 0.000000 4 C 1.461968 2.183986 2.181752 0.000000 5 H 2.181740 3.048162 2.448189 1.086670 0.000000 6 H 2.183975 2.455544 3.048153 1.086212 1.810965 7 C 2.789504 3.502940 3.509056 1.929360 2.348779 8 H 2.920102 3.321756 3.839563 2.326411 3.086507 9 H 3.638454 4.345248 4.317871 2.454324 2.561781 10 C 3.000136 3.896693 3.353995 2.647912 2.813941 11 H 3.885765 4.862012 4.060872 3.387927 3.229118 12 C 2.648001 3.441408 2.813945 3.000254 3.354163 13 H 3.388089 4.190261 3.229221 3.885910 4.061058 14 C 1.929597 2.335399 2.348867 2.789764 3.509317 15 H 2.326484 2.408851 3.086468 2.920268 3.839745 16 H 2.454558 2.600876 2.561874 3.638680 4.318078 6 7 8 9 10 6 H 0.000000 7 C 2.335297 0.000000 8 H 2.408919 1.089845 0.000000 9 H 2.600721 1.084878 1.803694 0.000000 10 C 3.441417 1.439470 2.174964 2.169879 0.000000 11 H 4.190183 2.183435 3.071411 2.472488 1.087637 12 C 3.896870 2.418771 2.762258 3.379970 1.360832 13 H 4.862201 3.412411 3.835523 4.282160 2.133914 14 C 3.503257 2.776511 2.665301 3.857364 2.418753 15 H 3.322019 2.665315 2.130774 3.710641 2.762279 16 H 4.345528 3.857345 3.710628 4.935054 3.379956 11 12 13 14 15 11 H 0.000000 12 C 2.133915 0.000000 13 H 2.476892 1.087639 0.000000 14 C 3.412391 1.439450 2.183423 0.000000 15 H 3.835545 2.174979 3.071429 1.089834 0.000000 16 H 4.282144 2.169877 2.472502 1.084870 1.803701 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): 4.4643228 4.0505102 2.5349374 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 144.5673510263 Hartrees. Integral buffers will 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: "chk.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) = 0.817188434241E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-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 0.055859472 -0.024674467 0.023957124 2 1 -0.002359931 0.001495688 -0.001639589 3 1 -0.002278489 0.001475305 -0.000365775 4 6 0.055819270 0.024766875 0.023963337 5 1 -0.002273995 -0.001480441 -0.000364917 6 1 -0.002355685 -0.001501173 -0.001639460 7 6 -0.059504215 -0.016388066 -0.017611434 8 1 0.003461066 0.001559628 0.001103652 9 1 -0.001281499 -0.000845758 -0.000862727 10 6 0.003925590 -0.010021140 -0.007431874 11 1 0.002220136 0.001087416 0.002845424 12 6 0.003905747 0.010032230 -0.007432667 13 1 0.002221736 -0.001082833 0.002844903 14 6 -0.059538938 0.016284991 -0.017607109 15 1 0.003466280 -0.001552740 0.001105057 16 1 -0.001286544 0.000844485 -0.000863946 ------------------------------------------------------------------- Cartesian Forces: Max 0.059538938 RMS 0.018979244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303601 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # 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 -1.386347 -0.739227 -0.209806 2 1 0 -2.070199 -1.224392 0.482831 3 1 0 -1.376434 -1.220068 -1.185767 4 6 0 -1.387735 0.736711 -0.209767 5 1 0 -1.378793 1.217594 -1.185730 6 1 0 -2.072598 1.220528 0.482832 7 6 0 0.247225 1.383516 0.486788 8 1 0 0.117013 1.070703 1.524310 9 1 0 0.213287 2.464645 0.388804 10 6 0 1.243040 0.678969 -0.295508 11 1 0 1.860141 1.244217 -0.989250 12 6 0 1.244406 -0.676604 -0.295529 13 1 0 1.862652 -1.240583 -0.989288 14 6 0 0.250022 -1.383166 0.486733 15 1 0 0.119110 -1.070681 1.524253 16 1 0 0.218111 -2.464335 0.388614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087558 0.000000 3 H 1.088029 1.807082 0.000000 4 C 1.475938 2.188920 2.186707 0.000000 5 H 2.186695 3.037340 2.437664 1.088041 0.000000 6 H 2.188909 2.444921 3.037330 1.087570 1.807062 7 C 2.767641 3.488790 3.494619 1.891201 2.338543 8 H 2.922857 3.337069 3.850004 2.320095 3.098924 9 H 3.630697 4.339602 4.310870 2.430497 2.563009 10 C 2.988695 3.899505 3.355674 2.632805 2.820748 11 H 3.883461 4.869150 4.072682 3.378440 3.244997 12 C 2.632894 3.448553 2.820759 2.988809 3.355834 13 H 3.378601 4.199370 3.245105 3.883601 4.072860 14 C 1.891435 2.325651 2.338636 2.767894 3.494871 15 H 2.320177 2.429251 3.098899 2.923025 3.850185 16 H 2.430719 2.604362 2.563094 3.630909 4.311064 6 7 8 9 10 6 H 0.000000 7 C 2.325545 0.000000 8 H 2.429304 1.091448 0.000000 9 H 2.604216 1.086091 1.800477 0.000000 10 C 3.448558 1.449145 2.175575 2.171938 0.000000 11 H 4.199288 2.190797 3.063754 2.469940 1.087013 12 C 3.899676 2.418778 2.763315 3.376236 1.355574 13 H 4.869332 3.416768 3.835032 4.283487 2.133057 14 C 3.489097 2.766684 2.667532 3.849233 2.418756 15 H 3.337331 2.667552 2.141385 3.714384 2.763336 16 H 4.339867 3.849214 3.714367 4.928983 3.376220 11 12 13 14 15 11 H 0.000000 12 C 2.133057 0.000000 13 H 2.484802 1.087016 0.000000 14 C 3.416745 1.449124 2.190785 0.000000 15 H 3.835055 2.175591 3.063771 1.091437 0.000000 16 H 4.283472 2.171938 2.469959 1.086082 1.800486 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): 4.4807530 4.0933428 2.5516075 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 144.7266594308 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712743132666E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-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 0.058709208 -0.023565253 0.025569771 2 1 -0.001997949 0.001653125 -0.001605223 3 1 -0.001921945 0.001634319 -0.000108528 4 6 0.058667413 0.023661141 0.025574428 5 1 -0.001917139 -0.001638759 -0.000107724 6 1 -0.001993444 -0.001657956 -0.001605080 7 6 -0.061453096 -0.017769836 -0.019823421 8 1 0.003185747 0.001569587 0.000746103 9 1 -0.001545252 -0.000937848 -0.001011734 10 6 0.002719101 -0.007921602 -0.006936530 11 1 0.002348053 0.001194800 0.003165747 12 6 0.002703417 0.007930544 -0.006937135 13 1 0.002349938 -0.001190003 0.003165340 14 6 -0.061494602 0.017664912 -0.019820463 15 1 0.003190945 -0.001563278 0.000747346 16 1 -0.001550397 0.000936107 -0.001012898 ------------------------------------------------------------------- Cartesian Forces: Max 0.061494602 RMS 0.019695697 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475555 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 = 1.56762 # 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 -1.369544 -0.745642 -0.202437 2 1 0 -2.076354 -1.218753 0.477735 3 1 0 -1.382204 -1.214463 -1.185886 4 6 0 -1.370944 0.743153 -0.202398 5 1 0 -1.384546 1.211975 -1.185847 6 1 0 -2.078738 1.214873 0.477737 7 6 0 0.229792 1.378378 0.480928 8 1 0 0.127083 1.075865 1.526438 9 1 0 0.207683 2.461405 0.385164 10 6 0 1.243632 0.676975 -0.297378 11 1 0 1.868197 1.248398 -0.978223 12 6 0 1.244995 -0.674609 -0.297399 13 1 0 1.870715 -1.244748 -0.978262 14 6 0 0.232577 -1.378057 0.480873 15 1 0 0.129197 -1.075823 1.526386 16 1 0 0.212490 -2.461102 0.384970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089058 0.000000 3 H 1.089553 1.802636 0.000000 4 C 1.488795 2.193002 2.190808 0.000000 5 H 2.190795 3.025648 2.426440 1.089565 0.000000 6 H 2.192991 2.433627 3.025637 1.089071 1.802615 7 C 2.745236 3.473242 3.478451 1.852782 2.326352 8 H 2.923489 3.349654 3.857493 2.311635 3.108061 9 H 3.621888 4.332316 4.302087 2.406176 2.562098 10 C 2.976835 3.900884 3.355891 2.617138 2.825407 11 H 3.880851 4.875052 4.083371 3.368860 3.259567 12 C 2.617227 3.453735 2.825425 2.976946 3.356043 13 H 3.369019 4.207131 3.259679 3.880988 4.083541 14 C 1.853012 2.314422 2.326449 2.745482 3.478694 15 H 2.311725 2.446335 3.108050 2.923660 3.857674 16 H 2.406384 2.605925 2.562176 3.622087 4.302265 6 7 8 9 10 6 H 0.000000 7 C 2.314315 0.000000 8 H 2.446374 1.093232 0.000000 9 H 2.605789 1.087478 1.796866 0.000000 10 C 3.453735 1.457943 2.175339 2.173303 0.000000 11 H 4.207047 2.197814 3.055254 2.467290 1.086350 12 C 3.901048 2.418922 2.764103 3.372905 1.351585 13 H 4.875228 3.420914 3.833930 4.284878 2.133039 14 C 3.473539 2.756436 2.669469 3.840735 2.418897 15 H 3.349915 2.669495 2.151689 3.717597 2.764124 16 H 4.332566 3.840717 3.717576 4.922509 3.372889 11 12 13 14 15 11 H 0.000000 12 C 2.133039 0.000000 13 H 2.493147 1.086351 0.000000 14 C 3.420889 1.457922 2.197804 0.000000 15 H 3.833953 2.175355 3.055271 1.093220 0.000000 16 H 4.284863 2.173304 2.467312 1.087468 1.796876 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): 4.4991902 4.1389613 2.5689662 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 144.9128239874 Hartrees. Integral buffers will 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: "chk.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) = 0.606427173405E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 0.059570911 -0.021695390 0.026337595 2 1 -0.001545788 0.001743426 -0.001487623 3 1 -0.001478196 0.001732078 0.000143752 4 6 0.059528346 0.021790904 0.026340259 5 1 -0.001473300 -0.001735684 0.000144428 6 1 -0.001541219 -0.001747428 -0.001487448 7 6 -0.061335746 -0.018454058 -0.021373719 8 1 0.002777374 0.001521746 0.000371247 9 1 -0.001771503 -0.000992266 -0.001142982 10 6 0.001441030 -0.006008828 -0.006254657 11 1 0.002387393 0.001256746 0.003404494 12 6 0.001428896 0.006015443 -0.006255084 13 1 0.002389444 -0.001251912 0.003404215 14 6 -0.061383346 0.018351342 -0.021372659 15 1 0.002782336 -0.001516247 0.000372258 16 1 -0.001776633 0.000990126 -0.001144077 ------------------------------------------------------------------- Cartesian Forces: Max 0.061383346 RMS 0.019788241 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= -0.0038865825 Current lowest Hessian eigenvalue = 0.0003130106 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967062 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # 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 -1.352573 -0.751520 -0.194883 2 1 0 -2.080963 -1.212844 0.473078 3 1 0 -1.386468 -1.208552 -1.185178 4 6 0 -1.353985 0.749058 -0.194843 5 1 0 -1.388794 1.206054 -1.185136 6 1 0 -2.083332 1.208952 0.473081 7 6 0 0.212462 1.373086 0.474661 8 1 0 0.135746 1.080861 1.527320 9 1 0 0.201339 2.458009 0.381075 10 6 0 1.243870 0.675469 -0.299058 11 1 0 1.876353 1.252766 -0.966401 12 6 0 1.245229 -0.673101 -0.299079 13 1 0 1.878877 -1.249100 -0.966441 14 6 0 0.215232 -1.372794 0.474606 15 1 0 0.137876 -1.080802 1.527271 16 1 0 0.206129 -2.457713 0.380877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090662 0.000000 3 H 1.091197 1.797819 0.000000 4 C 1.500578 2.196286 2.194096 0.000000 5 H 2.194084 3.013277 2.414607 1.091209 0.000000 6 H 2.196277 2.421796 3.013265 1.090675 1.797798 7 C 2.722420 3.456419 3.460708 1.814222 2.312325 8 H 2.922104 3.359510 3.862149 2.301138 3.114051 9 H 3.612124 4.323485 4.291614 2.381434 2.559088 10 C 2.964568 3.900825 3.354612 2.600985 2.827998 11 H 3.877933 4.879721 4.092915 3.359182 3.272798 12 C 2.601073 3.457037 2.828022 2.964678 3.354757 13 H 3.359339 4.213534 3.272915 3.878066 4.093077 14 C 1.814445 2.301760 2.312423 2.722657 3.460939 15 H 2.301234 2.460082 3.114052 2.922279 3.862329 16 H 2.381627 2.605569 2.559159 3.612311 4.291779 6 7 8 9 10 6 H 0.000000 7 C 2.301654 0.000000 8 H 2.460109 1.095158 0.000000 9 H 2.605443 1.089008 1.792963 0.000000 10 C 3.457032 1.465985 2.174382 2.174143 0.000000 11 H 4.213446 2.204465 3.045965 2.464542 1.085658 12 C 3.900983 2.419124 2.764610 3.369890 1.348570 13 H 4.879892 3.424847 3.832240 4.286325 2.133682 14 C 3.456705 2.745882 2.671132 3.831969 2.419097 15 H 3.359770 2.671164 2.161664 3.720346 2.764631 16 H 4.323721 3.831952 3.720321 4.915724 3.369873 11 12 13 14 15 11 H 0.000000 12 C 2.133682 0.000000 13 H 2.501867 1.085660 0.000000 14 C 3.424819 1.465965 2.204457 0.000000 15 H 3.832263 2.174397 3.045982 1.095146 0.000000 16 H 4.286311 2.174146 2.464569 1.088998 1.792975 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): 4.5195713 4.1872436 2.5869678 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 145.1250250299 Hartrees. Integral buffers will 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: "chk.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) = 0.501191398837E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.058711831 -0.019387464 0.026344500 2 1 -0.001072726 0.001772761 -0.001312270 3 1 -0.001015011 0.001775992 0.000361055 4 6 0.058668921 0.019479325 0.026344854 5 1 -0.001010217 -0.001778766 0.000361551 6 1 -0.001068276 -0.001775909 -0.001312063 7 6 -0.059525694 -0.018453269 -0.022235883 8 1 0.002308348 0.001440415 0.000024765 9 1 -0.001944715 -0.001005861 -0.001253477 10 6 0.000226442 -0.004438730 -0.005498632 11 1 0.002358697 0.001278268 0.003570398 12 6 0.000216928 0.004443120 -0.005498890 13 1 0.002360802 -0.001273542 0.003570256 14 6 -0.059578507 0.018356039 -0.022237155 15 1 0.002312904 -0.001435813 0.000025488 16 1 -0.001949725 0.001003434 -0.001254497 ------------------------------------------------------------------- Cartesian Forces: Max 0.059578507 RMS 0.019354128 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660509 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # 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 -1.335484 -0.756882 -0.187163 2 1 0 -2.084087 -1.206708 0.468932 3 1 0 -1.389284 -1.202352 -1.183745 4 6 0 -1.336908 0.754447 -0.187123 5 1 0 -1.391593 1.199844 -1.183702 6 1 0 -2.086441 1.202806 0.468935 7 6 0 0.195271 1.367703 0.468018 8 1 0 0.143036 1.085725 1.527076 9 1 0 0.194268 2.454511 0.376489 10 6 0 1.243773 0.674326 -0.300568 11 1 0 1.884608 1.257307 -0.953697 12 6 0 1.245130 -0.671957 -0.300589 13 1 0 1.887140 -1.253624 -0.953737 14 6 0 0.198025 -1.367439 0.467963 15 1 0 0.145181 -1.085652 1.527028 16 1 0 0.199040 -2.454224 0.376288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092342 0.000000 3 H 1.092938 1.792794 0.000000 4 C 1.511330 2.198821 2.196602 0.000000 5 H 2.196593 3.000374 2.402197 1.092950 0.000000 6 H 2.198813 2.409515 3.000361 1.092354 1.792772 7 C 2.699321 3.438469 3.441558 1.775631 2.296627 8 H 2.918875 3.366748 3.864175 2.288767 3.117118 9 H 3.601512 4.313232 4.279557 2.356348 2.554083 10 C 2.951912 3.899369 3.351852 2.584416 2.828648 11 H 3.874729 4.883215 4.101367 3.349429 3.284768 12 C 2.584501 3.458585 2.828678 2.952020 3.351990 13 H 3.349581 4.218630 3.284888 3.874860 4.101522 14 C 1.775843 2.287766 2.296724 2.699548 3.441777 15 H 2.288866 2.470599 3.117129 2.919053 3.864354 16 H 2.356525 2.603373 2.554146 3.601686 4.279708 6 7 8 9 10 6 H 0.000000 7 C 2.287663 0.000000 8 H 2.470614 1.097197 0.000000 9 H 2.603257 1.090655 1.788868 0.000000 10 C 3.458577 1.473382 2.172822 2.174609 0.000000 11 H 4.218541 2.210729 3.035910 2.461695 1.084948 12 C 3.899522 2.419334 2.764854 3.367127 1.346284 13 H 4.883379 3.428581 3.829998 4.287841 2.134840 14 C 3.438742 2.735144 2.672594 3.823046 2.419304 15 H 3.367007 2.672632 2.171378 3.722755 2.764876 16 H 4.313453 3.823030 3.722726 4.908737 3.367110 11 12 13 14 15 11 H 0.000000 12 C 2.134840 0.000000 13 H 2.510932 1.084950 0.000000 14 C 3.428552 1.473362 2.210723 0.000000 15 H 3.830021 2.172836 3.035924 1.097186 0.000000 16 H 4.287827 2.174613 2.461725 1.090645 1.788881 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): 4.5417788 4.2380424 2.6055404 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 145.3619659861 Hartrees. Integral buffers will 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: "chk.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) = 0.399622958461E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.056237413 -0.016796524 0.025615333 2 1 -0.000625323 0.001747349 -0.001099578 3 1 -0.000579602 0.001772701 0.000526528 4 6 0.056194579 0.016881770 0.025613220 5 1 -0.000575081 -0.001774744 0.000526817 6 1 -0.000621158 -0.001749724 -0.001099358 7 6 -0.056185387 -0.017764718 -0.022375865 8 1 0.001828841 0.001343929 -0.000266788 9 1 -0.002053316 -0.000976354 -0.001341130 10 6 -0.000850268 -0.003216314 -0.004721649 11 1 0.002276419 0.001262755 0.003666227 12 6 -0.000858127 0.003218752 -0.004721754 13 1 0.002278473 -0.001258258 0.003666219 14 6 -0.056242230 0.017675818 -0.022379765 15 1 0.001832865 -0.001340216 -0.000266392 16 1 -0.002058099 0.000973778 -0.001342064 ------------------------------------------------------------------- Cartesian Forces: Max 0.056242230 RMS 0.018426502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488867 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35146 # 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 -1.318322 -0.761741 -0.179290 2 1 0 -2.085819 -1.200361 0.465351 3 1 0 -1.390748 -1.195839 -1.181694 4 6 0 -1.319760 0.759331 -0.179251 5 1 0 -1.393041 1.193325 -1.181651 6 1 0 -2.088158 1.196450 0.465355 7 6 0 0.178255 1.362298 0.461021 8 1 0 0.149032 1.090540 1.525827 9 1 0 0.186469 2.450976 0.371323 10 6 0 1.243356 0.673450 -0.301930 11 1 0 1.893013 1.262023 -0.939957 12 6 0 1.244711 -0.671081 -0.301950 13 1 0 1.895553 -1.258323 -0.939997 14 6 0 0.180991 -1.362060 0.460964 15 1 0 0.151191 -1.090454 1.525781 16 1 0 0.191224 -2.450699 0.371118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094075 0.000000 3 H 1.094761 1.787709 0.000000 4 C 1.521073 2.200625 2.198323 0.000000 5 H 2.198317 2.987020 2.389166 1.094772 0.000000 6 H 2.200620 2.396812 2.987006 1.094086 1.787687 7 C 2.676058 3.419543 3.421163 1.737115 2.279451 8 H 2.914017 3.371556 3.863822 2.274717 3.117529 9 H 3.590142 4.301673 4.265998 2.330991 2.547207 10 C 2.938879 3.896575 3.347646 2.567487 2.827503 11 H 3.871293 4.885624 4.108845 3.339653 3.295647 12 C 2.567567 3.458514 2.827537 2.938987 3.347778 13 H 3.339799 4.222521 3.295769 3.871421 4.108994 14 C 1.737310 2.272574 2.279544 2.676272 3.421368 15 H 2.274815 2.478064 3.117548 2.914196 3.863999 16 H 2.331149 2.599452 2.547260 3.590303 4.266134 6 7 8 9 10 6 H 0.000000 7 C 2.272477 0.000000 8 H 2.478071 1.099326 0.000000 9 H 2.599347 1.092397 1.784676 0.000000 10 C 3.458503 1.480218 2.170761 2.174828 0.000000 11 H 4.222431 2.216572 3.025057 2.458731 1.084228 12 C 3.896722 2.419521 2.764885 3.364582 1.344532 13 H 4.885783 3.432145 3.827242 4.289456 2.136408 14 C 3.419800 2.724360 2.673986 3.814094 2.419490 15 H 3.371812 2.674031 2.180995 3.725016 2.764907 16 H 4.301879 3.814079 3.724984 4.901677 3.364563 11 12 13 14 15 11 H 0.000000 12 C 2.136407 0.000000 13 H 2.520347 1.084229 0.000000 14 C 3.432115 1.480200 2.216568 0.000000 15 H 3.827265 2.170774 3.025068 1.099315 0.000000 16 H 4.289441 2.174833 2.458764 1.092388 1.784689 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): 4.5656700 4.2912176 2.6245962 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 145.6221956222 Hartrees. Integral buffers will 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: "chk.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) = 0.304240884998E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052138097 -0.013982447 0.024133032 2 1 -0.000235411 0.001671602 -0.000865334 3 1 -0.000205130 0.001726304 0.000631017 4 6 0.052096083 0.014058251 0.024128504 5 1 -0.000201007 -0.001727770 0.000631084 6 1 -0.000231671 -0.001673339 -0.000865113 7 6 -0.051342036 -0.016365526 -0.021745753 8 1 0.001373989 0.001246086 -0.000488212 9 1 -0.002087773 -0.000901529 -0.001404173 10 6 -0.001742158 -0.002288887 -0.003943788 11 1 0.002150181 0.001211229 0.003688964 12 6 -0.001749179 0.002289736 -0.003943780 13 1 0.002152066 -0.001207059 0.003689089 14 6 -0.051401226 0.016287595 -0.021752368 15 1 0.001377397 -0.001243183 -0.000488149 16 1 -0.002092223 0.000898938 -0.001405020 ------------------------------------------------------------------- Cartesian Forces: Max 0.052138097 RMS 0.016998868 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61275 # 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 -1.301133 -0.766082 -0.171267 2 1 0 -2.086260 -1.193780 0.462391 3 1 0 -1.390977 -1.188944 -1.179125 4 6 0 -1.302585 0.763697 -0.171231 5 1 0 -1.393255 1.186424 -1.179081 6 1 0 -2.088585 1.189863 0.462396 7 6 0 0.161459 1.356958 0.453674 8 1 0 0.153849 1.095459 1.523680 9 1 0 0.177906 2.447484 0.365426 10 6 0 1.242624 0.672768 -0.303157 11 1 0 1.901684 1.266939 -0.924910 12 6 0 1.243976 -0.670398 -0.303178 13 1 0 1.904231 -1.263223 -0.924950 14 6 0 0.164174 -1.356744 0.453613 15 1 0 0.156021 -1.095363 1.523634 16 1 0 0.182644 -2.447217 0.365218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095844 0.000000 3 H 1.096659 1.782700 0.000000 4 C 1.529780 2.201667 2.199197 0.000000 5 H 2.199195 2.973224 2.375369 1.096669 0.000000 6 H 2.201666 2.383644 2.973208 1.095854 1.782679 7 C 2.652739 3.399791 3.399662 1.698791 2.260996 8 H 2.907775 3.374172 3.861364 2.259201 3.115561 9 H 3.578072 4.288899 4.250957 2.305427 2.538567 10 C 2.925471 3.892497 3.342027 2.550247 2.824702 11 H 3.867711 4.887069 4.115531 3.329959 3.305708 12 C 2.550320 3.456949 2.824739 2.925579 3.342152 13 H 3.330097 4.225347 3.305831 3.867838 4.115673 14 C 1.698965 2.256345 2.261081 2.652939 3.399851 15 H 2.259295 2.482690 3.115584 2.907955 3.861538 16 H 2.305564 2.593930 2.538608 3.578219 4.251078 6 7 8 9 10 6 H 0.000000 7 C 2.256257 0.000000 8 H 2.482690 1.101523 0.000000 9 H 2.593838 1.094214 1.780478 0.000000 10 C 3.456937 1.486548 2.168278 2.174912 0.000000 11 H 4.225258 2.221932 3.013291 2.455619 1.083502 12 C 3.892639 2.419677 2.764785 3.362249 1.343167 13 H 4.887222 3.435579 3.824003 4.291225 2.138320 14 C 3.400031 2.713704 2.675528 3.805275 2.419644 15 H 3.374424 2.675578 2.190823 3.727423 2.764806 16 H 4.289088 3.805262 3.727387 4.894703 3.362230 11 12 13 14 15 11 H 0.000000 12 C 2.138318 0.000000 13 H 2.530163 1.083503 0.000000 14 C 3.435547 1.486531 2.221932 0.000000 15 H 3.824026 2.168290 3.013300 1.101513 0.000000 16 H 4.291210 2.174917 2.455654 1.094205 1.780490 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): 4.5910906 4.3466561 2.6440284 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 145.9042663109 Hartrees. Integral buffers will 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: "chk.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) = 0.217674172920E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.046322091 -0.010957642 0.021850857 2 1 0.000074219 0.001546736 -0.000621599 3 1 0.000084087 0.001636813 0.000669749 4 6 0.046282308 0.011021302 0.021844295 5 1 0.000087714 -0.001637895 0.000669608 6 1 0.000077426 -0.001548016 -0.000621394 7 6 -0.044938778 -0.014213119 -0.020283383 8 1 0.000969048 0.001157521 -0.000630357 9 1 -0.002038443 -0.000778836 -0.001440617 10 6 -0.002408301 -0.001589933 -0.003165453 11 1 0.001985327 0.001121262 0.003628940 12 6 -0.002415163 0.001589650 -0.003165393 13 1 0.001986924 -0.001117509 0.003629187 14 6 -0.044997832 0.014148596 -0.020292459 15 1 0.000971806 -0.001155307 -0.000630612 16 1 -0.002042434 0.000776375 -0.001441366 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322091 RMS 0.015040228 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509190 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # 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 -1.283975 -0.769845 -0.163086 2 1 0 -2.085510 -1.186898 0.460136 3 1 0 -1.390101 -1.181521 -1.176124 4 6 0 -1.285443 0.767483 -0.163052 5 1 0 -1.392363 1.178997 -1.176081 6 1 0 -2.087821 1.182976 0.460142 7 6 0 0.144950 1.351810 0.445949 8 1 0 0.157635 1.100762 1.520712 9 1 0 0.168478 2.444149 0.358508 10 6 0 1.241561 0.672225 -0.304257 11 1 0 1.910854 1.272105 -0.908078 12 6 0 1.242910 -0.669856 -0.304278 13 1 0 1.913408 -1.268372 -0.908116 14 6 0 0.147643 -1.351620 0.445885 15 1 0 0.159819 -1.100657 1.520664 16 1 0 0.173198 -2.443894 0.358297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.098629 1.777911 0.000000 4 C 1.537329 2.201834 2.199064 0.000000 5 H 2.199066 2.958905 2.360518 1.098637 0.000000 6 H 2.201838 2.369875 2.958888 1.097641 1.777893 7 C 2.629482 3.379378 3.377169 1.660827 2.241468 8 H 2.900446 3.374894 3.857100 2.242456 3.111480 9 H 3.565311 4.274961 4.234353 2.279720 2.528201 10 C 2.911671 3.887163 3.334992 2.532738 2.820363 11 H 3.864132 4.887702 4.121703 3.320546 3.315379 12 C 2.532801 3.453989 2.820401 2.911779 3.335110 13 H 3.320672 4.227304 3.315501 3.864256 4.121837 14 C 1.660975 2.239264 2.241540 2.629665 3.377338 15 H 2.242541 2.484684 3.111503 2.900625 3.857268 16 H 2.279831 2.586923 2.528228 3.565442 4.234457 6 7 8 9 10 6 H 0.000000 7 C 2.239190 0.000000 8 H 2.484681 1.103766 0.000000 9 H 2.586846 1.096085 1.776379 0.000000 10 C 3.453976 1.492380 2.165421 2.174966 0.000000 11 H 4.227218 2.226692 3.000359 2.452305 1.082779 12 C 3.887298 2.419812 2.764687 3.360166 1.342082 13 H 4.887849 3.438938 3.820306 4.293243 2.140548 14 C 3.379597 2.703432 2.677598 3.796832 2.419777 15 H 3.375139 2.677653 2.201420 3.730460 2.764708 16 H 4.275132 3.796821 3.730420 4.888045 3.360145 11 12 13 14 15 11 H 0.000000 12 C 2.140546 0.000000 13 H 2.540479 1.082779 0.000000 14 C 3.438905 1.492367 2.226697 0.000000 15 H 3.820329 2.165430 3.000363 1.103757 0.000000 16 H 4.293228 2.174971 2.452343 1.096078 1.776390 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): 4.6178612 4.4042756 2.6636866 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 146.2066496905 Hartrees. Integral buffers will 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: "chk.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) = 0.142760540094E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038646547 -0.007728003 0.018704722 2 1 0.000285694 0.001369152 -0.000377945 3 1 0.000268020 0.001498171 0.000640721 4 6 0.038611443 0.007777006 0.018696991 5 1 0.000271091 -0.001499078 0.000640415 6 1 0.000288292 -0.001370170 -0.000377766 7 6 -0.036880715 -0.011252300 -0.017917620 8 1 0.000633166 0.001086954 -0.000687306 9 1 -0.001892830 -0.000605585 -0.001447475 10 6 -0.002796431 -0.001056537 -0.002372076 11 1 0.001782508 0.000985208 0.003466680 12 6 -0.002803615 0.001055679 -0.002372057 13 1 0.001783683 -0.000981954 0.003467026 14 6 -0.036935937 0.011203338 -0.017928382 15 1 0.000635288 -0.001085272 -0.000687824 16 1 -0.001896206 0.000603391 -0.001448105 ------------------------------------------------------------------- Cartesian Forces: Max 0.038646547 RMS 0.012508715 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814022 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # 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 -1.266961 -0.772879 -0.154708 2 1 0 -2.083645 -1.179584 0.458758 3 1 0 -1.388283 -1.173304 -1.172760 4 6 0 -1.268445 0.770537 -0.154678 5 1 0 -1.390528 1.170775 -1.172719 6 1 0 -2.085943 1.175656 0.458764 7 6 0 0.128866 1.347099 0.437760 8 1 0 0.160592 1.107019 1.516948 9 1 0 0.157958 2.441181 0.349959 10 6 0 1.240127 0.671785 -0.305212 11 1 0 1.921000 1.277598 -0.888559 12 6 0 1.241473 -0.669416 -0.305233 13 1 0 1.923559 -1.273846 -0.888594 14 6 0 0.131532 -1.346929 0.437690 15 1 0 0.162786 -1.106905 1.516897 16 1 0 0.162660 -2.440938 0.349744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 H 1.100676 1.773533 0.000000 4 C 1.543417 2.200870 2.197583 0.000000 5 H 2.197591 2.943861 2.344080 1.100683 0.000000 6 H 2.200879 2.355241 2.943843 1.099425 1.773518 7 C 2.606465 3.358538 3.353796 1.623541 2.221102 8 H 2.892466 3.374155 3.851417 2.224792 3.105535 9 H 3.551798 4.259879 4.215927 2.253960 2.516007 10 C 2.897447 3.880551 3.326489 2.515024 2.814588 11 H 3.860840 4.887758 4.127837 3.311834 3.325413 12 C 2.515075 3.449690 2.814626 2.897554 3.326599 13 H 3.311945 4.228703 3.325531 3.860962 4.127963 14 C 1.623654 2.221589 2.221156 2.606626 3.353941 15 H 2.224863 2.484229 3.105556 2.892641 3.851577 16 H 2.254042 2.578523 2.516016 3.551911 4.216012 6 7 8 9 10 6 H 0.000000 7 C 2.221533 0.000000 8 H 2.484226 1.106025 0.000000 9 H 2.578465 1.097985 1.772529 0.000000 10 C 3.449679 1.497651 2.162196 2.175110 0.000000 11 H 4.228624 2.230627 2.985732 2.448708 1.082076 12 C 3.880680 2.419972 2.764845 3.358436 1.341201 13 H 4.887898 3.442310 3.816177 4.295672 2.143104 14 C 3.358731 2.694030 2.680952 3.789218 2.419937 15 H 3.374390 2.681011 2.213925 3.735061 2.764866 16 H 4.260029 3.789210 3.735019 4.882121 3.358414 11 12 13 14 15 11 H 0.000000 12 C 2.143102 0.000000 13 H 2.551445 1.082076 0.000000 14 C 3.442277 1.497641 2.230635 0.000000 15 H 3.816200 2.162202 2.985729 1.106018 0.000000 16 H 4.295656 2.175114 2.448745 1.097979 1.772537 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): 4.6456906 4.4639846 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 146.5269863753 Hartrees. Integral buffers will 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: "chk.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) = 0.825413613714E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.028974046 -0.004354669 0.014636769 2 1 0.000383159 0.001127877 -0.000143422 3 1 0.000326125 0.001294523 0.000545154 4 6 0.028947413 0.004386942 0.014629403 5 1 0.000328605 -0.001295457 0.000544773 6 1 0.000385118 -0.001128818 -0.000143277 7 6 -0.027111326 -0.007439862 -0.014587913 8 1 0.000381957 0.001042223 -0.000655502 9 1 -0.001631374 -0.000380543 -0.001419209 10 6 -0.002818889 -0.000633788 -0.001531241 11 1 0.001534481 0.000786228 0.003165073 12 6 -0.002826646 0.000633068 -0.001531392 13 1 0.001535080 -0.000783555 0.003165467 14 6 -0.027157349 0.007407982 -0.014598826 15 1 0.000383529 -0.001040899 -0.000656179 16 1 -0.001633928 0.000378748 -0.001419677 ------------------------------------------------------------------- Cartesian Forces: Max 0.028974046 RMS 0.009376439 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626998 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # 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 -1.250426 -0.774820 -0.146046 2 1 0 -2.080718 -1.171628 0.458712 3 1 0 -1.385863 -1.163797 -1.169058 4 6 0 -1.251925 0.772494 -0.146021 5 1 0 -1.388091 1.161259 -1.169021 6 1 0 -2.083002 1.167691 0.458719 7 6 0 0.113561 1.343428 0.428852 8 1 0 0.163074 1.115673 1.512298 9 1 0 0.145883 2.439083 0.338240 10 6 0 1.238249 0.671425 -0.305917 11 1 0 1.933229 1.283465 -0.864447 12 6 0 1.239588 -0.669056 -0.305938 13 1 0 1.935792 -1.279693 -0.864480 14 6 0 0.116200 -1.343274 0.428775 15 1 0 0.165279 -1.115548 1.512241 16 1 0 0.150568 -2.438852 0.338023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 H 1.102815 1.769893 0.000000 4 C 1.547315 2.198230 2.194030 0.000000 5 H 2.194044 2.927731 2.325057 1.102818 0.000000 6 H 2.198243 2.339321 2.927712 1.101173 1.769882 7 C 2.584172 3.337853 3.329830 1.587764 2.200305 8 H 2.884796 3.372891 3.845108 2.206810 3.098009 9 H 3.537427 4.243761 4.195109 2.228428 2.501549 10 C 2.882826 3.872601 3.316476 2.497348 2.807587 11 H 3.858536 4.887740 4.135003 3.304910 3.337494 12 C 2.497384 3.444082 2.807622 2.882929 3.316574 13 H 3.305001 4.230232 3.337603 3.858652 4.135116 14 C 1.587837 2.203817 2.200336 2.584305 3.329944 15 H 2.206861 2.481446 3.098022 2.884962 3.845254 16 H 2.228477 2.568863 2.501535 3.537517 4.195170 6 7 8 9 10 6 H 0.000000 7 C 2.203785 0.000000 8 H 2.481449 1.108232 0.000000 9 H 2.568829 1.099871 1.769215 0.000000 10 C 3.444075 1.502130 2.158532 2.175504 0.000000 11 H 4.230164 2.233251 2.968252 2.444692 1.081456 12 C 3.872718 2.420319 2.765885 3.357333 1.340481 13 H 4.887868 3.445866 3.811742 4.298791 2.146024 14 C 3.338014 2.686704 2.687497 3.783557 2.420284 15 H 3.373108 2.687559 2.231222 3.743536 2.765906 16 H 4.243884 3.783552 3.743491 4.877937 3.357310 11 12 13 14 15 11 H 0.000000 12 C 2.146021 0.000000 13 H 2.563159 1.081456 0.000000 14 C 3.445835 1.502123 2.233263 0.000000 15 H 3.811766 2.158535 2.968242 1.108227 0.000000 16 H 4.298774 2.175507 2.444727 1.099867 1.769220 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): 4.6737247 4.5253488 2.7019660 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 146.8580033959 Hartrees. Integral buffers will 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: "chk.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) = 0.399927968368E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.017366419 -0.001115625 0.009676507 2 1 0.000351887 0.000800570 0.000069423 3 1 0.000231044 0.000992229 0.000392876 4 6 0.017353126 0.001130136 0.009671785 5 1 0.000232923 -0.000993337 0.000392571 6 1 0.000353238 -0.000801534 0.000069543 7 6 -0.015845339 -0.002842695 -0.010321593 8 1 0.000227394 0.001029819 -0.000537670 9 1 -0.001220334 -0.000111684 -0.001343451 10 6 -0.002300646 -0.000274372 -0.000578863 11 1 0.001213703 0.000488941 0.002650024 12 6 -0.002308768 0.000274762 -0.000579370 13 1 0.001213547 -0.000486943 0.002650363 14 6 -0.015875008 0.002828000 -0.010330138 15 1 0.000228606 -0.001028677 -0.000538330 16 1 -0.001221791 0.000110410 -0.001343676 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366419 RMS 0.005713838 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018556 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65748 # 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 -1.236061 -0.774802 -0.136990 2 1 0 -2.076858 -1.163064 0.461639 3 1 0 -1.384504 -1.152329 -1.164830 4 6 0 -1.237567 0.772483 -0.136968 5 1 0 -1.386708 1.149772 -1.164796 6 1 0 -2.079127 1.159112 0.461648 7 6 0 0.100499 1.342995 0.418434 8 1 0 0.166019 1.131795 1.506329 9 1 0 0.131717 2.439619 0.318257 10 6 0 1.236011 0.671154 -0.305733 11 1 0 1.950598 1.289067 -0.831545 12 6 0 1.237340 -0.668783 -0.305756 13 1 0 1.953155 -1.285266 -0.831575 14 6 0 0.103113 -1.342850 0.418349 15 1 0 0.168243 -1.131652 1.506265 16 1 0 0.136391 -2.439401 0.318039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102744 0.000000 3 H 1.104997 1.767731 0.000000 4 C 1.547286 2.192962 2.187006 0.000000 5 H 2.187022 2.910465 2.302102 1.104997 0.000000 6 H 2.192977 2.322177 2.910445 1.102744 1.767725 7 C 2.565142 3.320103 3.307355 1.557041 2.180765 8 H 2.881221 3.374648 3.841410 2.190795 3.089691 9 H 3.522864 4.228201 4.171398 2.204883 2.483700 10 C 2.868868 3.863718 3.306091 2.481399 2.801021 11 H 3.859632 4.889343 4.146613 3.303589 3.356795 12 C 2.481418 3.437604 2.801052 2.868956 3.306164 13 H 3.303653 4.234187 3.356888 3.859730 4.146701 14 C 1.557071 2.187801 2.180770 2.565236 3.307428 15 H 2.190822 2.476431 3.089692 2.881363 3.841528 16 H 2.204896 2.558931 2.483662 3.522924 4.171425 6 7 8 9 10 6 H 0.000000 7 C 2.187796 0.000000 8 H 2.476446 1.110141 0.000000 9 H 2.558924 1.101633 1.767228 0.000000 10 C 3.437603 1.505050 2.154215 2.176303 0.000000 11 H 4.234138 2.233433 2.945354 2.440111 1.081170 12 C 3.863814 2.421592 2.770101 3.357671 1.339938 13 H 4.889448 3.450016 3.808126 4.302849 2.149042 14 C 3.320220 2.685846 2.703983 3.783901 2.421563 15 H 3.374832 2.704042 2.263448 3.763864 2.770123 16 H 4.228289 3.783898 3.763821 4.879022 3.357649 11 12 13 14 15 11 H 0.000000 12 C 2.149039 0.000000 13 H 2.574334 1.081169 0.000000 14 C 3.449989 1.505046 2.233445 0.000000 15 H 3.808153 2.154214 2.945336 1.110139 0.000000 16 H 4.302832 2.176303 2.440138 1.101632 1.767230 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): 4.6972887 4.5842425 2.7156022 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 147.1565026504 Hartrees. Integral buffers will 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: "chk.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) = 0.165390928140E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005251616 0.000924541 0.004419772 2 1 0.000193447 0.000367656 0.000235112 3 1 -0.000046235 0.000539503 0.000228494 4 6 0.005253718 -0.000925607 0.004419752 5 1 -0.000044994 -0.000540742 0.000228459 6 1 0.000194292 -0.000368475 0.000235249 7 6 -0.004763282 0.001784590 -0.005691147 8 1 0.000157703 0.001036610 -0.000374566 9 1 -0.000623061 0.000131901 -0.001187195 10 6 -0.000896735 0.000047636 0.000586688 11 1 0.000731718 0.000037943 0.001785059 12 6 -0.000903908 -0.000044856 0.000585604 13 1 0.000730689 -0.000036789 0.001785112 14 6 -0.004770691 -0.001785808 -0.005694399 15 1 0.000158907 -0.001035557 -0.000374951 16 1 -0.000623184 -0.000132545 -0.001187045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694399 RMS 0.002187146 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014494818 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91539 # 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 -1.231303 -0.773064 -0.129029 2 1 0 -2.073427 -1.157486 0.471669 3 1 0 -1.392011 -1.142833 -1.159330 4 6 0 -1.232799 0.770733 -0.129004 5 1 0 -1.394187 1.140237 -1.159293 6 1 0 -2.075675 1.153515 0.471685 7 6 0 0.094980 1.351078 0.406068 8 1 0 0.170164 1.165506 1.498721 9 1 0 0.120646 2.446622 0.281449 10 6 0 1.235781 0.671031 -0.301972 11 1 0 1.973413 1.289366 -0.794976 12 6 0 1.237093 -0.668650 -0.301998 13 1 0 1.975939 -1.285524 -0.795012 14 6 0 0.097592 -1.350931 0.405979 15 1 0 0.172432 -1.165332 1.498650 16 1 0 0.125332 -2.446411 0.281243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106380 1.767682 0.000000 4 C 1.543798 2.187577 2.179141 0.000000 5 H 2.179151 2.898437 2.283071 1.106379 0.000000 6 H 2.187585 2.311003 2.898417 1.103535 1.767679 7 C 2.560730 3.316502 3.298667 1.544700 2.170813 8 H 2.893395 3.388927 3.851500 2.184866 3.084295 9 H 3.516055 4.223711 4.153091 2.192918 2.465178 10 C 2.863883 3.859126 3.306124 2.476640 2.805688 11 H 3.868761 4.895752 4.168264 3.315462 3.390530 12 C 2.476652 3.434686 2.805718 2.863934 3.306155 13 H 3.315502 4.244790 3.390601 3.868819 4.168305 14 C 1.544709 2.180609 2.170809 2.560782 3.298697 15 H 2.184876 2.469541 3.084290 2.893489 3.851572 16 H 2.192914 2.555804 2.465136 3.516083 4.153087 6 7 8 9 10 6 H 0.000000 7 C 2.180614 0.000000 8 H 2.469563 1.110847 0.000000 9 H 2.555805 1.102908 1.767898 0.000000 10 C 3.434687 1.505062 2.150010 2.176380 0.000000 11 H 4.244761 2.230432 2.920290 2.435298 1.081431 12 C 3.859184 2.425919 2.782994 3.360325 1.339681 13 H 4.895815 3.454312 3.811769 4.304625 2.149193 14 C 3.316573 2.702010 2.744414 3.799664 2.425902 15 H 3.389055 2.744459 2.330839 3.811886 2.783017 16 H 4.223763 3.799662 3.811851 4.893036 3.360310 11 12 13 14 15 11 H 0.000000 12 C 2.149191 0.000000 13 H 2.574892 1.081430 0.000000 14 C 3.454297 1.505060 2.230437 0.000000 15 H 3.811798 2.150008 2.920269 1.110845 0.000000 16 H 4.304612 2.176378 2.435309 1.102908 1.767898 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): 4.6962921 4.6135221 2.7083576 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 147.2164703812 Hartrees. Integral buffers will 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: "chk.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) = 0.587039701315E-03 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133051 0.000303450 0.001843085 2 1 0.000075719 0.000070108 0.000304418 3 1 -0.000302434 0.000149042 0.000178029 4 6 -0.000128903 -0.000308683 0.001844563 5 1 -0.000301859 -0.000150075 0.000178130 6 1 0.000076182 -0.000070409 0.000304584 7 6 -0.000440356 0.003136987 -0.003416166 8 1 0.000067956 0.000932789 -0.000337082 9 1 -0.000154869 0.000054798 -0.000940325 10 6 0.000624319 0.000148967 0.001532301 11 1 0.000260396 -0.000239719 0.000835626 12 6 0.000620181 -0.000144812 0.001530891 13 1 0.000259350 0.000240074 0.000835243 14 6 -0.000437385 -0.003135407 -0.003416289 15 1 0.000069356 -0.000932029 -0.000337058 16 1 -0.000154600 -0.000055082 -0.000939948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416289 RMS 0.001135312 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029668123 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16575 # 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 -1.233120 -0.772571 -0.122892 2 1 0 -2.070414 -1.155339 0.486256 3 1 0 -1.407789 -1.138918 -1.152591 4 6 0 -1.234605 0.770222 -0.122864 5 1 0 -1.409949 1.136278 -1.152551 6 1 0 -2.072647 1.151360 0.486278 7 6 0 0.093754 1.361878 0.393626 8 1 0 0.172281 1.203889 1.490357 9 1 0 0.116261 2.454592 0.240764 10 6 0 1.238602 0.670921 -0.295362 11 1 0 1.990993 1.285439 -0.770872 12 6 0 1.239902 -0.668526 -0.295393 13 1 0 1.993488 -1.281563 -0.770924 14 6 0 0.096378 -1.361727 0.393537 15 1 0 0.174609 -1.203690 1.490282 16 1 0 0.120969 -2.454382 0.240574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106797 1.767813 0.000000 4 C 1.542794 2.185724 2.176040 0.000000 5 H 2.176045 2.893685 2.275197 1.106797 0.000000 6 H 2.185728 2.306700 2.893666 1.103917 1.767812 7 C 2.565786 3.320931 3.301424 1.543164 2.168567 8 H 2.912752 3.406444 3.869179 2.184005 3.081069 9 H 3.516768 4.227696 4.144573 2.189558 2.451244 10 C 2.867547 3.859500 3.318697 2.481203 2.822438 11 H 3.879458 4.902326 4.192248 3.330143 3.425542 12 C 2.481213 3.436008 2.822468 2.867568 3.318696 13 H 3.330167 4.255788 3.425595 3.879483 4.192252 14 C 1.543168 2.178573 2.168565 2.565812 3.301429 15 H 2.184009 2.459784 3.081064 2.912809 3.869217 16 H 2.189555 2.559303 2.451215 3.516780 4.144556 6 7 8 9 10 6 H 0.000000 7 C 2.178576 0.000000 8 H 2.459804 1.110831 0.000000 9 H 2.559298 1.103584 1.768863 0.000000 10 C 3.436008 1.504262 2.147064 2.174526 0.000000 11 H 4.255770 2.227424 2.903019 2.430010 1.081590 12 C 3.859530 2.431243 2.799046 3.362127 1.339448 13 H 4.902359 3.457303 3.821996 4.301900 2.146672 14 C 3.320975 2.723606 2.791265 3.819427 2.431237 15 H 3.406530 2.791296 2.407581 3.866229 2.799066 16 H 4.227730 3.819425 3.866205 4.908976 3.362119 11 12 13 14 15 11 H 0.000000 12 C 2.146672 0.000000 13 H 2.567003 1.081589 0.000000 14 C 3.457297 1.504260 2.227425 0.000000 15 H 3.822019 2.147063 2.903004 1.110830 0.000000 16 H 4.301892 2.174523 2.430012 1.103584 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809355 4.6164988 2.6886958 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 147.1093733711 Hartrees. Integral buffers will 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: "chk.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) = -0.138682946186E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000516889 -0.000003699 0.001321651 2 1 0.000087155 0.000042586 0.000275670 3 1 -0.000315744 0.000064359 0.000180669 4 6 -0.000515301 0.000000375 0.001322402 5 1 -0.000315504 -0.000065149 0.000180726 6 1 0.000087417 -0.000042620 0.000275768 7 6 -0.000194134 0.002407304 -0.002749709 8 1 0.000013089 0.000741719 -0.000326815 9 1 -0.000065639 -0.000061989 -0.000736748 10 6 0.000772503 0.000064891 0.001578256 11 1 0.000217633 -0.000129266 0.000457133 12 6 0.000770422 -0.000062092 0.001577075 13 1 0.000217128 0.000129579 0.000456774 14 6 -0.000190867 -0.002406466 -0.002749685 15 1 0.000014387 -0.000741277 -0.000326690 16 1 -0.000065655 0.000061748 -0.000736475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749709 RMS 0.000917323 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # 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 -1.235878 -0.772383 -0.116862 2 1 0 -2.066729 -1.153296 0.502870 3 1 0 -1.426444 -1.136366 -1.144817 4 6 0 -1.237358 0.770021 -0.116831 5 1 0 -1.428595 1.133682 -1.144775 6 1 0 -2.068951 1.149316 0.502896 7 6 0 0.092760 1.372145 0.380581 8 1 0 0.173279 1.242433 1.480895 9 1 0 0.112991 2.461095 0.199160 10 6 0 1.242428 0.670774 -0.287914 11 1 0 2.007242 1.281566 -0.749330 12 6 0 1.243719 -0.668369 -0.287951 13 1 0 2.009713 -1.277659 -0.749395 14 6 0 0.095399 -1.371992 0.380493 15 1 0 0.175676 -1.242216 1.480816 16 1 0 0.117715 -2.460887 0.198983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542404 2.184269 2.174125 0.000000 5 H 2.174127 2.890020 2.270050 1.107019 0.000000 6 H 2.184271 2.302613 2.890003 1.104299 1.767801 7 C 2.571328 3.325086 3.305669 1.542461 2.167509 8 H 2.932241 3.422526 3.887437 2.183071 3.077656 9 H 3.517769 4.231695 4.137374 2.187013 2.438170 10 C 2.872971 3.860452 3.335103 2.487660 2.843037 11 H 3.890572 4.908543 4.218176 3.345021 3.461679 12 C 2.487668 3.437967 2.843064 2.872976 3.335086 13 H 3.345036 4.266265 3.461719 3.890578 4.218158 14 C 1.542462 2.176603 2.167509 2.571340 3.305662 15 H 2.183072 2.447992 3.077652 2.932275 3.887455 16 H 2.187011 2.563969 2.438150 3.517772 4.137353 6 7 8 9 10 6 H 0.000000 7 C 2.176605 0.000000 8 H 2.448009 1.110855 0.000000 9 H 2.563960 1.104144 1.769637 0.000000 10 C 3.437967 1.503510 2.144424 2.172123 0.000000 11 H 4.266253 2.224893 2.887707 2.424688 1.082087 12 C 3.860467 2.436256 2.815283 3.362941 1.339144 13 H 4.908559 3.460205 3.833738 4.298325 2.144315 14 C 3.325115 2.744139 2.837634 3.837414 2.436255 15 H 3.422587 2.837653 2.484650 3.919322 2.815297 16 H 4.231718 3.837412 3.919306 4.921984 3.362937 11 12 13 14 15 11 H 0.000000 12 C 2.144315 0.000000 13 H 2.559227 1.082087 0.000000 14 C 3.460205 1.503510 2.224892 0.000000 15 H 3.833753 2.144424 2.887697 1.110855 0.000000 16 H 4.298321 2.172121 2.424687 1.104144 1.769637 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): 4.6664552 4.6144412 2.6679315 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 146.9856643135 Hartrees. Integral buffers will 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: "chk.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) = -0.716033005176E-03 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455380 -0.000028217 0.001008403 2 1 0.000091039 0.000038206 0.000213741 3 1 -0.000255925 0.000046063 0.000171307 4 6 -0.000454879 0.000026430 0.001008738 5 1 -0.000255814 -0.000046627 0.000171343 6 1 0.000091189 -0.000038130 0.000213787 7 6 -0.000137505 0.001725906 -0.002148015 8 1 -0.000000617 0.000566433 -0.000314986 9 1 -0.000045094 -0.000124274 -0.000555259 10 6 0.000645466 0.000060927 0.001280192 11 1 0.000156321 -0.000088174 0.000344767 12 6 0.000644642 -0.000059258 0.001279416 13 1 0.000156065 0.000088390 0.000344547 14 6 -0.000134666 -0.001725543 -0.002148004 15 1 0.000000454 -0.000566199 -0.000314870 16 1 -0.000045296 0.000124065 -0.000555109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148015 RMS 0.000705404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033018676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # 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 -1.238825 -0.772190 -0.110804 2 1 0 -2.062582 -1.151250 0.520091 3 1 0 -1.445848 -1.134155 -1.136468 4 6 0 -1.240303 0.769818 -0.110771 5 1 0 -1.447995 1.131431 -1.136425 6 1 0 -2.064798 1.147273 0.520121 7 6 0 0.091768 1.381742 0.367276 8 1 0 0.174015 1.280512 1.470516 9 1 0 0.109879 2.466161 0.157521 10 6 0 1.246500 0.670617 -0.280285 11 1 0 2.023155 1.278027 -0.727426 12 6 0 1.247787 -0.668203 -0.280326 13 1 0 2.025610 -1.274091 -0.727501 14 6 0 0.094424 -1.381588 0.367188 15 1 0 0.176483 -1.280282 1.470435 16 1 0 0.114615 -2.465954 0.157353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107188 1.767722 0.000000 4 C 1.542009 2.182804 2.172422 0.000000 5 H 2.172423 2.886588 2.265587 1.107188 0.000000 6 H 2.182804 2.298523 2.886572 1.104668 1.767722 7 C 2.576521 3.328758 3.309872 1.541880 2.166713 8 H 2.951317 3.437898 3.905245 2.182103 3.073968 9 H 3.518226 4.235175 4.130009 2.184617 2.425442 10 C 2.878760 3.861325 3.352461 2.494547 2.864547 11 H 3.901811 4.914360 4.244988 3.359865 3.498236 12 C 2.494552 3.439847 2.864571 2.878758 3.352437 13 H 3.359875 4.276084 3.498265 3.901808 4.244960 14 C 1.541881 2.174652 2.166713 2.576526 3.309860 15 H 2.182103 2.435820 3.073964 2.951340 3.905254 16 H 2.184615 2.569088 2.425429 3.518226 4.129987 6 7 8 9 10 6 H 0.000000 7 C 2.174654 0.000000 8 H 2.435834 1.110923 0.000000 9 H 2.569079 1.104667 1.770264 0.000000 10 C 3.439847 1.502811 2.141846 2.169691 0.000000 11 H 4.276077 2.222472 2.872329 2.419797 1.082624 12 C 3.861333 2.440910 2.831241 3.363151 1.338821 13 H 4.914367 3.462908 3.845216 4.294505 2.142173 14 C 3.328779 2.763331 2.882784 3.853488 2.440911 15 H 3.437944 2.882796 2.560795 3.970392 2.831248 16 H 4.235192 3.853487 3.970383 4.932117 3.363149 11 12 13 14 15 11 H 0.000000 12 C 2.142173 0.000000 13 H 2.552120 1.082624 0.000000 14 C 3.462909 1.502810 2.222472 0.000000 15 H 3.845223 2.141845 2.872322 1.110923 0.000000 16 H 4.294503 2.169690 2.419795 1.104667 1.770263 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): 4.6537027 4.6108807 2.6477606 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 146.8650874785 Hartrees. Integral buffers will 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: "chk.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) = -0.115151861453E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330454 -0.000039467 0.000743751 2 1 0.000084686 0.000031157 0.000149549 3 1 -0.000185230 0.000036197 0.000150433 4 6 -0.000330397 0.000038541 0.000743893 5 1 -0.000185166 -0.000036578 0.000150456 6 1 0.000084776 -0.000031040 0.000149570 7 6 -0.000092455 0.001208759 -0.001581935 8 1 -0.000005851 0.000418000 -0.000293904 9 1 -0.000031290 -0.000160841 -0.000394940 10 6 0.000468494 0.000068708 0.000958608 11 1 0.000090808 -0.000069826 0.000268515 12 6 0.000468315 -0.000067712 0.000958243 13 1 0.000090669 0.000069939 0.000268411 14 6 -0.000090270 -0.001208635 -0.001581953 15 1 -0.000005043 -0.000417895 -0.000293824 16 1 -0.000031592 0.000160693 -0.000394873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581953 RMS 0.000516247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045040670 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94897 # 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 -1.241729 -0.771995 -0.104705 2 1 0 -2.058047 -1.149253 0.537453 3 1 0 -1.465337 -1.132064 -1.127722 4 6 0 -1.243206 0.769616 -0.104672 5 1 0 -1.467481 1.129301 -1.127678 6 1 0 -2.060259 1.145281 0.537486 7 6 0 0.090783 1.390916 0.353830 8 1 0 0.174653 1.318555 1.459317 9 1 0 0.106868 2.470028 0.115780 10 6 0 1.250536 0.670456 -0.272565 11 1 0 2.038612 1.274702 -0.705040 12 6 0 1.251821 -0.668035 -0.272607 13 1 0 2.041057 -1.270739 -0.705121 14 6 0 0.093456 -1.390762 0.353743 15 1 0 0.177195 -1.318318 1.459234 16 1 0 0.111611 -2.469825 0.115617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107346 1.767600 0.000000 4 C 1.541612 2.181364 2.170798 0.000000 5 H 2.170798 2.883268 2.261366 1.107346 0.000000 6 H 2.181364 2.294535 2.883254 1.105018 1.767600 7 C 2.581478 3.332213 3.313900 1.541351 2.165986 8 H 2.970304 3.453239 3.922738 2.181220 3.070011 9 H 3.518244 4.238379 4.122280 2.182361 2.412947 10 C 2.884481 3.861890 3.369917 2.501354 2.886065 11 H 3.912801 4.919549 4.271866 3.374298 3.534466 12 C 2.501358 3.441366 2.886086 2.884476 3.369891 13 H 3.374304 4.285021 3.534490 3.912796 4.271836 14 C 1.541352 2.172796 2.165986 2.581480 3.313887 15 H 2.181220 2.423751 3.070007 2.970321 3.922742 16 H 2.182360 2.574737 2.412936 3.518243 4.122259 6 7 8 9 10 6 H 0.000000 7 C 2.172796 0.000000 8 H 2.423763 1.111023 0.000000 9 H 2.574728 1.105174 1.770756 0.000000 10 C 3.441366 1.502152 2.139385 2.167314 0.000000 11 H 4.285016 2.220079 2.856695 2.415406 1.083149 12 C 3.861896 2.445345 2.847172 3.362916 1.338491 13 H 4.919554 3.465451 3.856513 4.290490 2.140155 14 C 3.332231 2.781679 2.927334 3.868140 2.445346 15 H 3.453279 2.927342 2.636874 4.020122 2.847176 16 H 4.238394 3.868139 4.020115 4.939855 3.362915 11 12 13 14 15 11 H 0.000000 12 C 2.140155 0.000000 13 H 2.545442 1.083149 0.000000 14 C 3.465452 1.502152 2.220078 0.000000 15 H 3.856515 2.139384 2.856690 1.111023 0.000000 16 H 4.290489 2.167313 2.415405 1.105174 1.770756 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): 4.6416729 4.6071099 2.6283809 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 146.7489942278 Hartrees. Integral buffers will 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: "chk.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) = -0.146068811256E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000199707 -0.000050712 0.000507273 2 1 0.000074903 0.000024407 0.000090635 3 1 -0.000117998 0.000028621 0.000126573 4 6 -0.000199794 0.000050257 0.000507337 5 1 -0.000117951 -0.000028857 0.000126589 6 1 0.000074963 -0.000024283 0.000090641 7 6 -0.000050607 0.000807834 -0.001061751 8 1 -0.000009768 0.000290376 -0.000272691 9 1 -0.000019587 -0.000186972 -0.000253024 10 6 0.000290194 0.000077612 0.000666014 11 1 0.000031706 -0.000056916 0.000196982 12 6 0.000290274 -0.000077055 0.000665900 13 1 0.000031610 0.000056943 0.000196949 14 6 -0.000049086 -0.000807796 -0.001061781 15 1 -0.000009206 -0.000290344 -0.000272649 16 1 -0.000019947 0.000186887 -0.000252998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061781 RMS 0.000351322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066046130 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # 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 -1.244461 -0.771813 -0.098577 2 1 0 -2.053131 -1.147299 0.554765 3 1 0 -1.484612 -1.130023 -1.118665 4 6 0 -1.245938 0.769427 -0.098543 5 1 0 -1.486753 1.127223 -1.118620 6 1 0 -2.055339 1.143335 0.554799 7 6 0 0.089816 1.399841 0.340308 8 1 0 0.175214 1.356896 1.447323 9 1 0 0.103969 2.472826 0.073838 10 6 0 1.254383 0.670295 -0.264756 11 1 0 2.053409 1.271506 -0.682403 12 6 0 1.255667 -0.667867 -0.264799 13 1 0 2.055846 -1.267515 -0.682485 14 6 0 0.092506 -1.399688 0.340221 15 1 0 0.177828 -1.356654 1.447238 16 1 0 0.108718 -2.472626 0.073678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105347 0.000000 3 H 1.107504 1.767450 0.000000 4 C 1.541241 2.179957 2.169223 0.000000 5 H 2.169223 2.880009 2.257247 1.107504 0.000000 6 H 2.179957 2.290635 2.879995 1.105347 1.767450 7 C 2.586309 3.335586 3.317776 1.540860 2.165263 8 H 2.989429 3.468886 3.940061 2.180480 3.065770 9 H 3.517908 4.241424 4.114144 2.180260 2.400626 10 C 2.889898 3.861983 3.387093 2.507799 2.907180 11 H 3.923258 4.923908 4.298285 3.388018 3.569853 12 C 2.507803 3.442338 2.907199 2.889893 3.387068 13 H 3.388023 4.292893 3.569874 3.923252 4.298255 14 C 1.540861 2.171056 2.165263 2.586311 3.317763 15 H 2.180480 2.411953 3.065767 2.989444 3.940064 16 H 2.180259 2.580993 2.400617 3.517906 4.114124 6 7 8 9 10 6 H 0.000000 7 C 2.171057 0.000000 8 H 2.411964 1.111134 0.000000 9 H 2.580984 1.105669 1.771112 0.000000 10 C 3.442338 1.501518 2.137111 2.164998 0.000000 11 H 4.292890 2.217680 2.840887 2.411511 1.083663 12 C 3.861988 2.449649 2.863286 3.362297 1.338162 13 H 4.923912 3.467877 3.867867 4.286258 2.138212 14 C 3.335602 2.799530 2.971745 3.881682 2.449650 15 H 3.468923 2.971751 2.713551 4.068981 2.863288 16 H 4.241438 3.881681 4.068975 4.945455 3.362296 11 12 13 14 15 11 H 0.000000 12 C 2.138212 0.000000 13 H 2.539022 1.083663 0.000000 14 C 3.467878 1.501518 2.217680 0.000000 15 H 3.867867 2.137109 2.840883 1.111134 0.000000 16 H 4.286257 2.164998 2.411510 1.105669 1.771112 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): 4.6296485 4.6038747 2.6098512 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 146.6375533124 Hartrees. Integral buffers will 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: "chk.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) = -0.165867298810E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000086507 -0.000060678 0.000298215 2 1 0.000063670 0.000018499 0.000039085 3 1 -0.000058693 0.000022233 0.000102817 4 6 -0.000086632 0.000060497 0.000298242 5 1 -0.000058654 -0.000022352 0.000102827 6 1 0.000063712 -0.000018385 0.000039085 7 6 -0.000014181 0.000482317 -0.000596876 8 1 -0.000013132 0.000177140 -0.000252953 9 1 -0.000009721 -0.000206445 -0.000126817 10 6 0.000134860 0.000085769 0.000405594 11 1 -0.000016746 -0.000045923 0.000130926 12 6 0.000135021 -0.000085526 0.000405577 13 1 -0.000016826 0.000045876 0.000130922 14 6 -0.000013260 -0.000482291 -0.000596903 15 1 -0.000012792 -0.000177140 -0.000252940 16 1 -0.000010118 0.000206409 -0.000126801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596903 RMS 0.000211494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109226927 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47163 # 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 -1.246980 -0.771648 -0.092425 2 1 0 -2.047835 -1.145381 0.571976 3 1 0 -1.503582 -1.128016 -1.109323 4 6 0 -1.248456 0.769257 -0.092391 5 1 0 -1.505720 1.125178 -1.109278 6 1 0 -2.050039 1.141425 0.572011 7 6 0 0.088872 1.408571 0.326732 8 1 0 0.175688 1.395606 1.434506 9 1 0 0.101193 2.474575 0.031686 10 6 0 1.257993 0.670136 -0.256860 11 1 0 2.067487 1.268407 -0.659614 12 6 0 1.259277 -0.667701 -0.256903 13 1 0 2.069919 -1.264391 -0.659696 14 6 0 0.091579 -1.408419 0.326644 15 1 0 0.178377 -1.395363 1.434419 16 1 0 0.105946 -2.474377 0.031526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767280 0.000000 4 C 1.540906 2.178584 2.167691 0.000000 5 H 2.167691 2.876794 2.253195 1.107666 0.000000 6 H 2.178584 2.286807 2.876780 1.105656 1.767281 7 C 2.591052 3.338912 3.321512 1.540401 2.164524 8 H 3.008736 3.484914 3.957232 2.179889 3.061226 9 H 3.517235 4.244328 4.105590 2.178316 2.388481 10 C 2.894938 3.861550 3.403871 2.513794 2.927762 11 H 3.933093 4.927379 4.324074 3.400937 3.604237 12 C 2.513798 3.442704 2.927780 2.894933 3.403846 13 H 3.400942 4.299660 3.604257 3.933087 4.324045 14 C 1.540401 2.169440 2.164524 2.591053 3.321499 15 H 2.179889 2.400483 3.061222 3.008751 3.957234 16 H 2.178315 2.587874 2.388473 3.517233 4.105570 6 7 8 9 10 6 H 0.000000 7 C 2.169441 0.000000 8 H 2.400493 1.111246 0.000000 9 H 2.587864 1.106150 1.771335 0.000000 10 C 3.442705 1.500903 2.135043 2.162740 0.000000 11 H 4.299657 2.215275 2.824964 2.408121 1.084169 12 C 3.861556 2.453851 2.879629 3.361301 1.337838 13 H 4.927384 3.470204 3.879353 4.281794 2.136328 14 C 3.338928 2.816991 3.016121 3.894193 2.453851 15 H 3.484950 3.016127 2.790970 4.117042 2.879631 16 H 4.244340 3.894192 4.117036 4.948955 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136328 0.000000 13 H 2.532800 1.084169 0.000000 14 C 3.470204 1.500903 2.215274 0.000000 15 H 3.879353 2.135042 2.824960 1.111246 0.000000 16 H 4.281794 2.162740 2.408121 1.106151 1.771335 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): 4.6174209 4.6014107 2.5921782 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 146.5308307110 Hartrees. Integral buffers will 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: "chk.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) = -0.175968027415E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001592 -0.000068619 0.000115667 2 1 0.000052020 0.000013464 -0.000005047 3 1 -0.000008347 0.000016717 0.000080566 4 6 0.000001461 0.000068617 0.000115668 5 1 -0.000008315 -0.000016738 0.000080567 6 1 0.000052048 -0.000013365 -0.000005049 7 6 0.000016274 0.000211298 -0.000189967 8 1 -0.000015950 0.000075190 -0.000233859 9 1 -0.000001585 -0.000219746 -0.000015049 10 6 0.000011028 0.000093018 0.000175496 11 1 -0.000055115 -0.000036488 0.000072198 12 6 0.000011206 -0.000093006 0.000175488 13 1 -0.000055185 0.000036378 0.000072198 14 6 0.000016681 -0.000211254 -0.000189983 15 1 -0.000015807 -0.000075203 -0.000233860 16 1 -0.000002005 0.000219738 -0.000015034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233860 RMS 0.000105497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228185899 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73299 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498603 -0.684923 -0.256238 2 1 0 -1.999106 -1.251492 0.519433 3 1 0 -1.308241 -1.246950 -1.163022 4 6 0 -1.499923 0.682223 -0.256224 5 1 0 -1.310696 1.244649 -1.163002 6 1 0 -2.001616 1.247793 0.519422 7 6 0 0.368877 1.415398 0.518543 8 1 0 0.023243 1.036302 1.475632 9 1 0 0.242020 2.484012 0.408645 10 6 0 1.231257 0.712564 -0.278561 11 1 0 1.813284 1.221964 -1.046570 12 6 0 1.232690 -0.710232 -0.278576 13 1 0 1.815775 -1.218433 -1.046583 14 6 0 0.371730 -1.414836 0.518473 15 1 0 0.025186 -1.036469 1.475507 16 1 0 0.247015 -2.483690 0.408492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083129 0.000000 3 H 1.083684 1.818782 0.000000 4 C 1.367146 2.142446 2.140265 0.000000 5 H 2.140275 3.087914 2.491600 1.083687 0.000000 6 H 2.142442 2.499286 3.087900 1.083140 1.818772 7 C 2.915325 3.566461 3.567701 2.151796 2.382796 8 H 2.877152 3.199721 3.734781 2.333395 2.963983 9 H 3.676138 4.357626 4.335151 2.592849 2.533185 10 C 3.066856 3.863877 3.327314 2.731440 2.743515 11 H 3.902492 4.806731 3.981585 3.448668 3.126231 12 C 2.731502 3.372579 2.743473 3.067019 3.327549 13 H 3.448823 4.123931 3.126315 3.902693 3.981852 14 C 2.151998 2.376456 2.382837 2.915629 3.568021 15 H 2.333336 2.249015 2.963810 2.877282 3.734944 16 H 2.593185 2.564308 2.533378 3.676498 4.335501 6 7 8 9 10 6 H 0.000000 7 C 2.376412 0.000000 8 H 2.249249 1.085908 0.000000 9 H 2.564062 1.081715 1.811681 0.000000 10 C 3.372642 1.368593 2.154367 2.142165 0.000000 11 H 4.123889 2.138529 3.098422 2.485817 1.089992 12 C 3.864117 2.428966 2.755066 3.414220 1.422797 13 H 4.806986 3.388244 3.828651 4.278142 2.158766 14 C 3.566842 2.830235 2.654369 3.902551 2.428967 15 H 3.199981 2.654346 2.072772 3.684969 2.755082 16 H 4.358051 3.902544 3.684997 4.967705 3.414208 11 12 13 14 15 11 H 0.000000 12 C 2.158769 0.000000 13 H 2.440398 1.089995 0.000000 14 C 3.388237 1.368578 2.138513 0.000000 15 H 3.828667 2.154369 3.098429 1.085896 0.000000 16 H 4.278116 2.142142 2.485785 1.081711 1.811679 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): 4.3833691 3.8275283 2.4374098 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 143.9257358381 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000877 0.000000 -0.002920 Rot= 0.999999 -0.000002 0.001452 0.000000 Ang= -0.17 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) = 0.111878753462 A.U. after 17 cycles NFock= 16 Conv=0.77D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.79D-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=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 -0.010451924 0.002387587 -0.004165112 2 1 0.000453423 -0.000020964 0.000060726 3 1 0.000365191 -0.000023517 0.000291253 4 6 -0.010444601 -0.002410668 -0.004158285 5 1 0.000365655 0.000022124 0.000290470 6 1 0.000457185 0.000020540 0.000060355 7 6 0.010078769 0.003821997 0.003828128 8 1 -0.000500037 -0.000064936 -0.000624078 9 1 0.000424279 0.000212940 0.000280653 10 6 -0.000146614 0.002560092 0.000619961 11 1 -0.000233659 -0.000163718 -0.000293409 12 6 -0.000137691 -0.002556037 0.000613822 13 1 -0.000233698 0.000163519 -0.000293452 14 6 0.010079961 -0.003800665 0.003826658 15 1 -0.000497223 0.000063807 -0.000618659 16 1 0.000420985 -0.000212101 0.000280968 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451924 RMS 0.003363371 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 = 0.000024047 at pt 19 Maximum DWI gradient std dev = 0.034558467 at pt 21 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 -1.515929 -0.679918 -0.263115 2 1 0 -1.992559 -1.253562 0.522038 3 1 0 -1.301521 -1.249035 -1.159833 4 6 0 -1.517233 0.677174 -0.263096 5 1 0 -1.303967 1.246722 -1.159817 6 1 0 -1.995032 1.249871 0.522044 7 6 0 0.386031 1.421497 0.524275 8 1 0 0.012977 1.034292 1.467352 9 1 0 0.251442 2.488792 0.414365 10 6 0 1.230688 0.717206 -0.277183 11 1 0 1.809501 1.219376 -1.052583 12 6 0 1.232131 -0.714871 -0.277205 13 1 0 1.811981 -1.215847 -1.052605 14 6 0 0.388885 -1.420893 0.524204 15 1 0 0.014972 -1.034483 1.467260 16 1 0 0.256393 -2.488439 0.414209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082917 0.000000 3 H 1.083499 1.818308 0.000000 4 C 1.357092 2.137781 2.135638 0.000000 5 H 2.135636 3.090989 2.495758 1.083502 0.000000 6 H 2.137779 2.503434 3.090987 1.082922 1.818307 7 C 2.941663 3.579614 3.579916 2.190065 2.392239 8 H 2.875862 3.185917 3.720697 2.337418 2.946436 9 H 3.690975 4.364899 4.342942 2.620901 2.537732 10 C 3.081567 3.861606 3.325245 2.748248 2.735673 11 H 3.910123 4.801095 3.972784 3.461854 3.115434 12 C 2.748318 3.365650 2.735646 3.081718 3.325454 13 H 3.462009 4.117700 3.115525 3.910309 3.973018 14 C 2.190259 2.387317 2.392277 2.941940 3.580202 15 H 2.337428 2.229713 2.946321 2.876030 3.720891 16 H 2.621191 2.567943 2.537879 3.691286 4.343237 6 7 8 9 10 6 H 0.000000 7 C 2.387242 0.000000 8 H 2.229839 1.085583 0.000000 9 H 2.567716 1.081348 1.811413 0.000000 10 C 3.365674 1.360811 2.150991 2.139084 0.000000 11 H 4.117627 2.133917 3.100295 2.488153 1.090159 12 C 3.861811 2.433582 2.754883 3.421034 1.432077 13 H 4.801316 3.387546 3.827496 4.279210 2.162377 14 C 3.579951 2.842392 2.656834 3.913642 2.433582 15 H 3.186192 2.656830 2.068776 3.684830 2.754897 16 H 4.365261 3.913633 3.684833 4.977234 3.421028 11 12 13 14 15 11 H 0.000000 12 C 2.162378 0.000000 13 H 2.435224 1.090161 0.000000 14 C 3.387541 1.360804 2.133911 0.000000 15 H 3.827509 2.150996 3.100300 1.085577 0.000000 16 H 4.279196 2.139080 2.488150 1.081345 1.811405 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): 4.3606188 3.7813611 2.4150171 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 143.7314446661 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000352 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109545105525 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-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 -0.016024124 0.003363644 -0.006362835 2 1 0.000433757 -0.000087841 0.000079620 3 1 0.000379313 -0.000084496 0.000285943 4 6 -0.016018018 -0.003398589 -0.006363227 5 1 0.000379587 0.000084902 0.000285968 6 1 0.000434650 0.000088416 0.000079849 7 6 0.015318189 0.005902081 0.005791688 8 1 -0.000633301 -0.000051400 -0.000722502 9 1 0.000833822 0.000403872 0.000506181 10 6 -0.000039756 0.003473292 0.000854653 11 1 -0.000276574 -0.000219064 -0.000430238 12 6 -0.000034690 -0.003472941 0.000852528 13 1 -0.000277406 0.000218620 -0.000430571 14 6 0.015323310 -0.005869179 0.005788391 15 1 -0.000632600 0.000050574 -0.000721505 16 1 0.000833841 -0.000401893 0.000506054 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024124 RMS 0.005111516 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 = 0.000017211 at pt 45 Maximum DWI gradient std dev = 0.020791582 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 -1.533654 -0.676107 -0.270134 2 1 0 -1.988733 -1.255366 0.523393 3 1 0 -1.297510 -1.250819 -1.157576 4 6 0 -1.534951 0.673325 -0.270116 5 1 0 -1.299954 1.248510 -1.157560 6 1 0 -1.991201 1.251681 0.523403 7 6 0 0.402991 1.427999 0.530512 8 1 0 0.005130 1.033644 1.460086 9 1 0 0.263727 2.494434 0.421452 10 6 0 1.230666 0.720989 -0.276215 11 1 0 1.806490 1.216800 -1.058178 12 6 0 1.232114 -0.718653 -0.276240 13 1 0 1.808961 -1.213276 -1.058204 14 6 0 0.405850 -1.427359 0.530437 15 1 0 0.007131 -1.033848 1.459998 16 1 0 0.268683 -2.494055 0.421296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082739 0.000000 3 H 1.083334 1.817545 0.000000 4 C 1.349432 2.134343 2.132204 0.000000 5 H 2.132203 3.093447 2.499330 1.083337 0.000000 6 H 2.134342 2.507048 3.093445 1.082743 1.817544 7 C 2.969661 3.594557 3.594079 2.228488 2.404542 8 H 2.878327 3.176862 3.710498 2.344201 2.932829 9 H 3.709608 4.375496 4.354045 2.651405 2.547686 10 C 3.097318 3.861332 3.325131 2.766035 2.731133 11 H 3.919269 4.797572 3.966590 3.475866 3.108196 12 C 2.766102 3.361746 2.731108 3.097466 3.325332 13 H 3.476015 4.114086 3.108286 3.919451 3.966815 14 C 2.228670 2.400762 2.404577 2.969927 3.594354 15 H 2.344217 2.215801 2.932722 2.878498 3.710693 16 H 2.651684 2.576956 2.547829 3.709911 4.354331 6 7 8 9 10 6 H 0.000000 7 C 2.400685 0.000000 8 H 2.215909 1.085319 0.000000 9 H 2.576728 1.081005 1.810950 0.000000 10 C 3.361763 1.354887 2.148124 2.137011 0.000000 11 H 4.114009 2.130341 3.101629 2.490336 1.090353 12 C 3.861529 2.438526 2.755152 3.427605 1.439643 13 H 4.797783 3.387787 3.826780 4.280683 2.165020 14 C 3.594879 2.855360 2.661083 3.925880 2.438526 15 H 3.177134 2.661079 2.067493 3.686894 2.755164 16 H 4.375847 3.925872 3.686896 4.988491 3.427599 11 12 13 14 15 11 H 0.000000 12 C 2.165021 0.000000 13 H 2.430078 1.090354 0.000000 14 C 3.387783 1.354882 2.130336 0.000000 15 H 3.826790 2.148128 3.101633 1.085316 0.000000 16 H 4.280670 2.137009 2.490335 1.081002 1.810943 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): 4.3352543 3.7317260 2.3908321 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 143.4978611705 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000377 0.000000 -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) = 0.106581851763 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-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=9.74D-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 -0.018583474 0.002825495 -0.007354360 2 1 0.000204351 -0.000098984 -0.000002412 3 1 0.000178926 -0.000094414 0.000199819 4 6 -0.018579903 -0.002864678 -0.007355713 5 1 0.000179061 0.000094476 0.000199867 6 1 0.000204806 0.000099236 -0.000002200 7 6 0.017283400 0.007020227 0.006929120 8 1 -0.000505088 0.000055657 -0.000664188 9 1 0.001226214 0.000540309 0.000697996 10 6 0.000417399 0.003233099 0.000645428 11 1 -0.000229414 -0.000234618 -0.000448095 12 6 0.000421793 -0.003231926 0.000643351 13 1 -0.000230233 0.000234203 -0.000448354 14 6 0.017289794 -0.006983851 0.006925690 15 1 -0.000504507 -0.000056441 -0.000663961 16 1 0.001226876 -0.000537789 0.000698011 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583474 RMS 0.005837300 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 = 0.000010755 at pt 45 Maximum DWI gradient std dev = 0.011161403 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # 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 -1.551650 -0.673389 -0.277237 2 1 0 -1.988074 -1.256896 0.523354 3 1 0 -1.296546 -1.252318 -1.156427 4 6 0 -1.552944 0.670570 -0.277221 5 1 0 -1.298990 1.250009 -1.156410 6 1 0 -1.990538 1.253211 0.523367 7 6 0 0.419686 1.434758 0.537113 8 1 0 -0.000009 1.034520 1.454167 9 1 0 0.279227 2.500901 0.429942 10 6 0 1.231130 0.723984 -0.275599 11 1 0 1.804388 1.214309 -1.063184 12 6 0 1.232582 -0.721648 -0.275625 13 1 0 1.806849 -1.210789 -1.063212 14 6 0 0.422551 -1.434084 0.537035 15 1 0 0.001998 -1.034733 1.454080 16 1 0 0.284193 -2.500491 0.429786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.083149 1.816562 0.000000 4 C 1.343960 2.131990 2.129846 0.000000 5 H 2.129846 3.095322 2.502329 1.083151 0.000000 6 H 2.131990 2.510109 3.095321 1.082543 1.816562 7 C 2.998936 3.611440 3.610250 2.266803 2.419917 8 H 2.884841 3.173232 3.704840 2.354097 2.923850 9 H 3.732068 4.389808 4.368785 2.684594 2.563594 10 C 3.113923 3.863351 3.327277 2.784587 2.730208 11 H 3.929899 4.796532 3.963424 3.490712 3.104983 12 C 2.784651 3.361173 2.730185 3.114070 3.327472 13 H 3.490855 4.113485 3.105072 3.930077 3.963641 14 C 2.266973 2.417167 2.419948 2.999194 3.610514 15 H 2.354113 2.208165 2.923748 2.885014 3.705033 16 H 2.684865 2.592003 2.563735 3.732366 4.369066 6 7 8 9 10 6 H 0.000000 7 C 2.417091 0.000000 8 H 2.208262 1.085045 0.000000 9 H 2.591774 1.080682 1.810327 0.000000 10 C 3.361185 1.350607 2.145746 2.135729 0.000000 11 H 4.113407 2.127662 3.102455 2.492159 1.090566 12 C 3.863542 2.443651 2.756010 3.433880 1.445633 13 H 4.796736 3.388832 3.826663 4.282497 2.166826 14 C 3.611751 2.868843 2.667151 3.939050 2.443651 15 H 3.173502 2.667148 2.069254 3.691398 2.756019 16 H 4.390152 3.939044 3.691400 5.001394 3.433875 11 12 13 14 15 11 H 0.000000 12 C 2.166827 0.000000 13 H 2.425099 1.090567 0.000000 14 C 3.388828 1.350604 2.127659 0.000000 15 H 3.826672 2.145749 3.102458 1.085043 0.000000 16 H 4.282486 2.135727 2.492159 1.080680 1.810320 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): 4.3079031 3.6792182 2.3651771 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 143.2275875476 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000402 0.000000 -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) = 0.103399359642 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-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 -0.019260227 0.002068959 -0.007593425 2 1 -0.000078181 -0.000093640 -0.000105589 3 1 -0.000077680 -0.000087492 0.000088214 4 6 -0.019258695 -0.002108863 -0.007595015 5 1 -0.000077621 0.000087104 0.000088239 6 1 -0.000077932 0.000093365 -0.000105481 7 6 0.017514673 0.007304701 0.007299222 8 1 -0.000294127 0.000180663 -0.000528579 9 1 0.001538195 0.000617246 0.000828326 10 6 0.000805741 0.002655773 0.000423169 11 1 -0.000154802 -0.000227831 -0.000407834 12 6 0.000808846 -0.002654004 0.000421352 13 1 -0.000155568 0.000227529 -0.000408036 14 6 0.017521801 -0.007268285 0.007295588 15 1 -0.000293598 -0.000181052 -0.000528514 16 1 0.001539176 -0.000614174 0.000828366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260227 RMS 0.005979815 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007659068 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # 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 -1.569761 -0.671461 -0.284356 2 1 0 -1.990409 -1.258194 0.522030 3 1 0 -1.298456 -1.253571 -1.156338 4 6 0 -1.571054 0.668605 -0.284341 5 1 0 -1.300900 1.251255 -1.156321 6 1 0 -1.992871 1.254504 0.522043 7 6 0 0.436106 1.441554 0.543878 8 1 0 -0.002632 1.036833 1.449650 9 1 0 0.297728 2.507968 0.439589 10 6 0 1.231945 0.726346 -0.275201 11 1 0 1.803112 1.211915 -1.067562 12 6 0 1.233400 -0.724007 -0.275229 13 1 0 1.805565 -1.208398 -1.067592 14 6 0 0.438978 -1.440845 0.543797 15 1 0 -0.000619 -1.037049 1.449562 16 1 0 0.302705 -2.507521 0.439433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082339 0.000000 3 H 1.082964 1.815417 0.000000 4 C 1.340067 2.130409 2.128250 0.000000 5 H 2.128250 3.096711 2.504827 1.082966 0.000000 6 H 2.130409 2.512699 3.096710 1.082341 1.815418 7 C 3.028911 3.630026 3.628104 2.304796 2.438049 8 H 2.894985 3.174726 3.703550 2.366910 2.919343 9 H 3.757709 4.407532 4.386793 2.720234 2.584930 10 C 3.131054 3.867498 3.331576 2.803608 2.732619 11 H 3.941673 4.797816 3.963108 3.506225 3.105530 12 C 2.803668 3.363617 2.732597 3.131200 3.331766 13 H 3.506364 4.115677 3.105618 3.941850 3.963319 14 C 2.304955 2.436340 2.438074 3.029161 3.628358 15 H 2.366924 2.206464 2.919243 2.895158 3.703741 16 H 2.720498 2.612663 2.585071 3.758004 4.387070 6 7 8 9 10 6 H 0.000000 7 C 2.436267 0.000000 8 H 2.206556 1.084764 0.000000 9 H 2.612434 1.080400 1.809607 0.000000 10 C 3.363628 1.347507 2.143757 2.134915 0.000000 11 H 4.115598 2.125601 3.102857 2.493479 1.090800 12 C 3.867684 2.448728 2.757452 3.439783 1.450354 13 H 4.798015 3.390354 3.827159 4.284453 2.167984 14 C 3.630327 2.882401 2.674786 3.952712 2.448729 15 H 3.174992 2.674783 2.073883 3.698135 2.757460 16 H 4.407871 3.952708 3.698137 5.015491 3.439780 11 12 13 14 15 11 H 0.000000 12 C 2.167985 0.000000 13 H 2.420314 1.090801 0.000000 14 C 3.390350 1.347504 2.125598 0.000000 15 H 3.827166 2.143759 3.102858 1.084761 0.000000 16 H 4.284444 2.134914 2.493479 1.080398 1.809601 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): 4.2797523 3.6249243 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 142.9306423699 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100219166996 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=3.28D-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 -0.018870178 0.001428433 -0.007403683 2 1 -0.000331438 -0.000082268 -0.000196870 3 1 -0.000309383 -0.000074714 -0.000014481 4 6 -0.018869882 -0.001467101 -0.007405215 5 1 -0.000309378 0.000073908 -0.000014481 6 1 -0.000331310 0.000081526 -0.000196825 7 6 0.016863080 0.007059680 0.007169573 8 1 -0.000088121 0.000288995 -0.000377990 9 1 0.001750357 0.000640748 0.000895968 10 6 0.001062583 0.002059192 0.000276463 11 1 -0.000082176 -0.000211554 -0.000345613 12 6 0.001064532 -0.002057017 0.000274867 13 1 -0.000082868 0.000211377 -0.000345771 14 6 0.016870293 -0.007024919 0.007166083 15 1 -0.000087549 -0.000289006 -0.000378020 16 1 0.001751437 -0.000637280 0.000895996 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870178 RMS 0.005805310 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= -0.0001505867 Current lowest Hessian eigenvalue = 0.0000209962 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492756 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # 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 -1.587894 -0.670082 -0.291444 2 1 0 -1.995416 -1.259301 0.519593 3 1 0 -1.302898 -1.254616 -1.157199 4 6 0 -1.589187 0.667188 -0.291430 5 1 0 -1.305343 1.252289 -1.157183 6 1 0 -1.997878 1.255600 0.519607 7 6 0 0.452263 1.448232 0.550670 8 1 0 -0.003065 1.040414 1.446462 9 1 0 0.318866 2.515400 0.450105 10 6 0 1.233018 0.728206 -0.274924 11 1 0 1.802552 1.209614 -1.071335 12 6 0 1.234475 -0.725866 -0.274953 13 1 0 1.804998 -1.206098 -1.071367 14 6 0 0.455142 -1.447491 0.550585 15 1 0 -0.001046 -1.040630 1.446373 16 1 0 0.323855 -2.514912 0.449950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082143 0.000000 3 H 1.082790 1.814176 0.000000 4 C 1.337271 2.129352 2.127169 0.000000 5 H 2.127170 3.097719 2.506906 1.082792 0.000000 6 H 2.129352 2.514902 3.097718 1.082145 1.814177 7 C 3.059191 3.650045 3.647300 2.342366 2.458522 8 H 2.908229 3.180760 3.706182 2.382299 2.918867 9 H 3.785885 4.428216 4.407558 2.757975 2.610915 10 C 3.148496 3.873529 3.337794 2.822913 2.737941 11 H 3.954315 4.801162 3.965302 3.522267 3.109373 12 C 2.822969 3.368687 2.737919 3.148641 3.337979 13 H 3.522401 4.120331 3.109460 3.954490 3.965508 14 C 2.342514 2.457968 2.458543 3.059434 3.647546 15 H 2.382310 2.210034 2.918767 2.908401 3.706369 16 H 2.758233 2.638262 2.611054 3.786177 4.407830 6 7 8 9 10 6 H 0.000000 7 C 2.457898 0.000000 8 H 2.210123 1.084473 0.000000 9 H 2.638035 1.080164 1.808853 0.000000 10 C 3.368696 1.345222 2.142089 2.134339 0.000000 11 H 4.120252 2.123940 3.102931 2.494230 1.091051 12 C 3.873711 2.453612 2.759442 3.445266 1.454073 13 H 4.801356 3.392104 3.828234 4.286376 2.168644 14 C 3.650337 2.895724 2.683695 3.966506 2.453613 15 H 3.181023 2.683693 2.081045 3.706783 2.759449 16 H 4.428550 3.966503 3.706786 5.030315 3.445263 11 12 13 14 15 11 H 0.000000 12 C 2.168645 0.000000 13 H 2.415714 1.091052 0.000000 14 C 3.392101 1.345220 2.123938 0.000000 15 H 3.828239 2.142090 3.102932 1.084472 0.000000 16 H 4.286368 2.134338 2.494230 1.080163 1.808848 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): 4.2516695 3.5696693 2.3116781 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 142.6155994501 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971587919622E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.017909312 0.000967158 -0.006983714 2 1 -0.000524725 -0.000069865 -0.000262937 3 1 -0.000484150 -0.000061186 -0.000094961 4 6 -0.017909609 -0.001003560 -0.006985061 5 1 -0.000484180 0.000060067 -0.000094978 6 1 -0.000524666 0.000068767 -0.000262934 7 6 0.015786788 0.006521196 0.006753159 8 1 0.000077436 0.000366978 -0.000242620 9 1 0.001863425 0.000622913 0.000909697 10 6 0.001209137 0.001551589 0.000205743 11 1 -0.000022979 -0.000192176 -0.000281300 12 6 0.001210194 -0.001549183 0.000204343 13 1 -0.000023593 0.000192109 -0.000281429 14 6 0.015793689 -0.006488892 0.006749997 15 1 0.000078066 -0.000366693 -0.000242707 16 1 0.001864477 -0.000619221 0.000909702 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909609 RMS 0.005466726 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119005 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 = 1.56719 # 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 -1.606008 -0.669077 -0.298476 2 1 0 -2.002719 -1.260251 0.516243 3 1 0 -1.309467 -1.255489 -1.158870 4 6 0 -1.607301 0.666147 -0.298464 5 1 0 -1.311913 1.253148 -1.158854 6 1 0 -2.005181 1.256535 0.516257 7 6 0 0.468181 1.454698 0.557404 8 1 0 -0.001675 1.045056 1.444460 9 1 0 0.342200 2.522981 0.461208 10 6 0 1.234295 0.729677 -0.274694 11 1 0 1.802588 1.207394 -1.074568 12 6 0 1.235752 -0.727334 -0.274725 13 1 0 1.805027 -1.203879 -1.074601 14 6 0 0.471067 -1.453924 0.557317 15 1 0 0.000353 -1.045267 1.444370 16 1 0 0.347202 -2.522448 0.461053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082632 1.812906 0.000000 4 C 1.335224 2.128641 2.126426 0.000000 5 H 2.126427 3.098441 2.508638 1.082634 0.000000 6 H 2.128641 2.516787 3.098441 1.081960 1.812906 7 C 3.089533 3.671238 3.667526 2.379485 2.480907 8 H 2.924032 3.190644 3.712163 2.399873 2.921860 9 H 3.816002 4.451350 4.430519 2.797408 2.640675 10 C 3.166133 3.881192 3.345650 2.842405 2.745712 11 H 3.967617 4.806279 3.969608 3.538732 3.115976 12 C 2.842457 3.375993 2.745688 3.166276 3.345832 13 H 3.538861 4.127093 3.116061 3.967790 3.969810 14 C 2.379623 2.481696 2.480923 3.089769 3.667765 15 H 2.399880 2.218092 2.921759 2.924202 3.712348 16 H 2.797659 2.668018 2.640812 3.816291 4.430788 6 7 8 9 10 6 H 0.000000 7 C 2.481630 0.000000 8 H 2.218180 1.084176 0.000000 9 H 2.667792 1.079979 1.808119 0.000000 10 C 3.376002 1.343493 2.140695 2.133853 0.000000 11 H 4.127014 2.122530 3.102775 2.494416 1.091315 12 C 3.881371 2.458224 2.761917 3.450302 1.457012 13 H 4.806470 3.393910 3.829823 4.288130 2.168922 14 C 3.671523 2.908623 2.693586 3.980153 2.458225 15 H 3.190902 2.693584 2.090324 3.716970 2.761923 16 H 4.451681 3.980151 3.716973 5.045432 3.450300 11 12 13 14 15 11 H 0.000000 12 C 2.168922 0.000000 13 H 2.411274 1.091316 0.000000 14 C 3.393907 1.343491 2.122528 0.000000 15 H 3.829828 2.140696 3.102776 1.084175 0.000000 16 H 4.288123 2.133852 2.494415 1.079978 1.808115 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): 4.2242328 3.5140274 2.2845672 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 142.2891186643 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942803018672E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016668509 0.000652911 -0.006451416 2 1 -0.000655169 -0.000058106 -0.000302736 3 1 -0.000598125 -0.000048776 -0.000151030 4 6 -0.016668998 -0.000686581 -0.006452539 5 1 -0.000598168 0.000047463 -0.000151065 6 1 -0.000655148 0.000056775 -0.000302746 7 6 0.014526558 0.005849164 0.006196742 8 1 0.000196370 0.000413042 -0.000133366 9 1 0.001889656 0.000576659 0.000882427 10 6 0.001285083 0.001150401 0.000186192 11 1 0.000020443 -0.000172544 -0.000224113 12 6 0.001285533 -0.001147883 0.000184963 13 1 0.000019897 0.000172561 -0.000224218 14 6 0.014532938 -0.005819637 0.006193976 15 1 0.000197036 -0.000412544 -0.000133476 16 1 0.001890606 -0.000572907 0.000882404 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668998 RMS 0.005051253 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252585 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # 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 -1.624096 -0.668329 -0.305441 2 1 0 -2.011967 -1.261069 0.512166 3 1 0 -1.317772 -1.256220 -1.161210 4 6 0 -1.625389 0.665362 -0.305430 5 1 0 -1.320219 1.253861 -1.161194 6 1 0 -2.014429 1.257335 0.512179 7 6 0 0.483893 1.460897 0.564038 8 1 0 0.001214 1.050544 1.443480 9 1 0 0.367267 2.530525 0.472645 10 6 0 1.235751 0.730842 -0.274466 11 1 0 1.803106 1.205243 -1.077345 12 6 0 1.237209 -0.728496 -0.274498 13 1 0 1.805538 -1.201726 -1.077379 14 6 0 0.486785 -1.460091 0.563948 15 1 0 0.003249 -1.050748 1.443388 16 1 0 0.372282 -2.529941 0.472488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082493 1.811661 0.000000 4 C 1.333692 2.128155 2.125904 0.000000 5 H 2.125905 3.098955 2.510082 1.082493 0.000000 6 H 2.128155 2.518405 3.098955 1.081789 1.811662 7 C 3.119810 3.693387 3.688523 2.416179 2.504817 8 H 2.941918 3.203717 3.720927 2.419274 2.927772 9 H 3.847546 4.476438 4.455140 2.838117 2.673370 10 C 3.183923 3.890266 3.354878 2.862057 2.755506 11 H 3.981435 4.812902 3.975640 3.555546 3.124828 12 C 2.862105 3.385206 2.755481 3.184064 3.355056 13 H 3.555670 4.135641 3.124910 3.981606 3.975838 14 C 2.416308 2.507201 2.504828 3.120040 3.688755 15 H 2.419277 2.229912 2.927669 2.942085 3.721107 16 H 2.838362 2.701158 2.673503 3.847832 4.455405 6 7 8 9 10 6 H 0.000000 7 C 2.507138 0.000000 8 H 2.230000 1.083875 0.000000 9 H 2.700936 1.079842 1.807445 0.000000 10 C 3.385214 1.342148 2.139540 2.133377 0.000000 11 H 4.135562 2.121278 3.102467 2.494087 1.091587 12 C 3.890441 2.462533 2.764800 3.454886 1.459338 13 H 4.813089 3.395668 3.831846 4.289626 2.168905 14 C 3.693664 2.920989 2.704190 3.993449 2.462534 15 H 3.203970 2.704189 2.101294 3.728320 2.764805 16 H 4.476765 3.993448 3.728323 5.060468 3.454884 11 12 13 14 15 11 H 0.000000 12 C 2.168905 0.000000 13 H 2.406970 1.091588 0.000000 14 C 3.395665 1.342147 2.121277 0.000000 15 H 3.831850 2.139541 3.102468 1.083874 0.000000 16 H 4.289620 2.133376 2.494087 1.079841 1.807441 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): 4.1977944 3.4583605 2.2574935 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 141.9559499266 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916149098326E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015314521 0.000441860 -0.005875207 2 1 -0.000731718 -0.000047398 -0.000320562 3 1 -0.000659890 -0.000038049 -0.000185493 4 6 -0.015314990 -0.000472628 -0.005876103 5 1 -0.000659937 0.000036641 -0.000185532 6 1 -0.000731709 0.000045934 -0.000320582 7 6 0.013210402 0.005139405 0.005589089 8 1 0.000275069 0.000431053 -0.000050688 9 1 0.001845892 0.000513339 0.000827008 10 6 0.001322025 0.000844470 0.000195225 11 1 0.000049589 -0.000153717 -0.000177057 12 6 0.001322074 -0.000841895 0.000194157 13 1 0.000049110 0.000153793 -0.000177148 14 6 0.013216146 -0.005112705 0.005586735 15 1 0.000275754 -0.000430421 -0.000050808 16 1 0.001846704 -0.000509681 0.000826963 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314990 RMS 0.004608192 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727429 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # 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 -1.642174 -0.667762 -0.312336 2 1 0 -2.022866 -1.261772 0.507515 3 1 0 -1.327481 -1.256832 -1.164093 4 6 0 -1.643468 0.664758 -0.312325 5 1 0 -1.329928 1.254453 -1.164077 6 1 0 -2.025328 1.258016 0.507528 7 6 0 0.499426 1.466800 0.570552 8 1 0 0.005346 1.056675 1.443372 9 1 0 0.393614 2.537875 0.484201 10 6 0 1.237386 0.731767 -0.274209 11 1 0 1.804009 1.203150 -1.079753 12 6 0 1.238844 -0.729418 -0.274242 13 1 0 1.806435 -1.199633 -1.079789 14 6 0 0.502326 -1.465963 0.570459 15 1 0 0.007392 -1.056870 1.443279 16 1 0 0.398641 -2.537240 0.484044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082371 1.810486 0.000000 4 C 1.332521 2.127816 2.125527 0.000000 5 H 2.125528 3.099318 2.511286 1.082371 0.000000 6 H 2.127816 2.519789 3.099318 1.081634 1.810486 7 C 3.149968 3.716321 3.710088 2.452496 2.529934 8 H 2.961506 3.219421 3.731972 2.440218 2.936131 9 H 3.880079 4.503026 4.480943 2.879709 2.708246 10 C 3.201875 3.900582 3.365258 2.881886 2.766979 11 H 3.995676 4.820813 3.983071 3.572661 3.135491 12 C 2.881930 3.396072 2.766952 3.202015 3.365433 13 H 3.572783 4.145714 3.135571 3.995846 3.983266 14 C 2.452617 2.534216 2.529940 3.150192 3.710314 15 H 2.440217 2.244903 2.936027 2.961670 3.732150 16 H 2.879947 2.736981 2.708375 3.880362 4.481204 6 7 8 9 10 6 H 0.000000 7 C 2.534156 0.000000 8 H 2.244990 1.083575 0.000000 9 H 2.736762 1.079747 1.806853 0.000000 10 C 3.396080 1.341074 2.138591 2.132877 0.000000 11 H 4.145636 2.120131 3.102065 2.493323 1.091863 12 C 3.900754 2.466534 2.768004 3.459025 1.461185 13 H 4.820998 3.397317 3.834213 4.290815 2.168658 14 C 3.716592 2.932765 2.715266 4.006243 2.466535 15 H 3.219670 2.715264 2.113545 3.740480 2.768008 16 H 4.503348 4.006243 3.740483 5.075118 3.459024 11 12 13 14 15 11 H 0.000000 12 C 2.168659 0.000000 13 H 2.402784 1.091864 0.000000 14 C 3.397314 1.341073 2.120130 0.000000 15 H 3.834216 2.138592 3.102065 1.083574 0.000000 16 H 4.290809 2.132876 2.493322 1.079747 1.806849 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): 4.1725579 3.4028766 2.2305568 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 141.6193230093 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891758292488E-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=5.27D-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=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013941570 0.000299646 -0.005294158 2 1 -0.000766467 -0.000037840 -0.000322012 3 1 -0.000681535 -0.000029095 -0.000202766 4 6 -0.013941923 -0.000327528 -0.005294854 5 1 -0.000681575 0.000027667 -0.000202806 6 1 -0.000766458 0.000036322 -0.000322033 7 6 0.011906639 0.004444216 0.004979715 8 1 0.000323364 0.000426603 0.000009427 9 1 0.001749512 0.000442010 0.000754285 10 6 0.001340116 0.000616030 0.000217522 11 1 0.000067235 -0.000135968 -0.000140058 12 6 0.001339923 -0.000613430 0.000216602 13 1 0.000066814 0.000136083 -0.000140138 14 6 0.011911710 -0.004420279 0.004977743 15 1 0.000324041 -0.000425895 0.000009309 16 1 0.001750174 -0.000438541 0.000754224 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941923 RMS 0.004165019 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # 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 -1.660271 -0.667323 -0.319161 2 1 0 -2.035190 -1.262370 0.502413 3 1 0 -1.338326 -1.257345 -1.167409 4 6 0 -1.661564 0.664284 -0.319152 5 1 0 -1.340774 1.254943 -1.167394 6 1 0 -2.037652 1.258590 0.502426 7 6 0 0.514809 1.472392 0.576937 8 1 0 0.010553 1.063257 1.444018 9 1 0 0.420811 2.544910 0.495703 10 6 0 1.239220 0.732503 -0.273901 11 1 0 1.805216 1.201113 -1.081877 12 6 0 1.240678 -0.730150 -0.273935 13 1 0 1.807635 -1.197593 -1.081914 14 6 0 0.517714 -1.471523 0.576842 15 1 0 0.012609 -1.063441 1.443922 16 1 0 0.425848 -2.544221 0.495545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082265 1.809406 0.000000 4 C 1.331607 2.127571 2.125248 0.000000 5 H 2.125249 3.099570 2.512289 1.082266 0.000000 6 H 2.127572 2.520961 3.099570 1.081495 1.809406 7 C 3.179991 3.739916 3.732065 2.488496 2.556005 8 H 2.982509 3.237318 3.744892 2.462504 2.946574 9 H 3.913227 4.530714 4.507510 2.921820 2.744647 10 C 3.220032 3.912025 3.376624 2.901939 2.779864 11 H 4.010285 4.829849 3.991639 3.590056 3.147612 12 C 2.901981 3.408413 2.779836 3.220171 3.376797 13 H 3.590174 4.157113 3.147689 4.010453 3.991831 14 C 2.488610 2.562539 2.556006 3.180210 3.732285 15 H 2.462499 2.262630 2.946469 2.982670 3.745066 16 H 2.922051 2.774868 2.744772 3.913505 4.507767 6 7 8 9 10 6 H 0.000000 7 C 2.562483 0.000000 8 H 2.262718 1.083279 0.000000 9 H 2.774653 1.079690 1.806352 0.000000 10 C 3.408422 1.340199 2.137818 2.132347 0.000000 11 H 4.157036 2.119058 3.101606 2.492213 1.092141 12 C 3.912195 2.470235 2.771440 3.462737 1.462654 13 H 4.830031 3.398824 3.836832 4.291676 2.168237 14 C 3.740181 2.943916 2.726595 4.018421 2.470236 15 H 3.237563 2.726593 2.126698 3.753124 2.771444 16 H 4.531032 4.018422 3.753128 5.089134 3.462736 11 12 13 14 15 11 H 0.000000 12 C 2.168237 0.000000 13 H 2.398708 1.092141 0.000000 14 C 3.398822 1.340198 2.119057 0.000000 15 H 3.836835 2.137819 3.101606 1.083278 0.000000 16 H 4.291671 2.132346 2.492212 1.079689 1.806349 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): 4.1486402 3.3476806 2.2038058 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 141.2813663705 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869652447399E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 -0.012602151 0.000202904 -0.004730178 2 1 -0.000770660 -0.000029497 -0.000312222 3 1 -0.000674513 -0.000021820 -0.000207188 4 6 -0.012602360 -0.000228006 -0.004730704 5 1 -0.000674540 0.000020424 -0.000207225 6 1 -0.000770645 0.000027980 -0.000312240 7 6 0.010651403 0.003789364 0.004394652 8 1 0.000350309 0.000405327 0.000052045 9 1 0.001616386 0.000369380 0.000672601 10 6 0.001350701 0.000447859 0.000243667 11 1 0.000076204 -0.000119271 -0.000111752 12 6 0.001350379 -0.000445244 0.000242880 13 1 0.000075836 0.000119407 -0.000111823 14 6 0.010655792 -0.003768050 0.004393018 15 1 0.000350957 -0.000404581 0.000051937 16 1 0.001616902 -0.000366176 0.000672531 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602360 RMS 0.003736758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # 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 -1.678420 -0.666979 -0.325922 2 1 0 -2.048771 -1.262872 0.496948 3 1 0 -1.350102 -1.257774 -1.171068 4 6 0 -1.679713 0.663904 -0.325913 5 1 0 -1.352550 1.255348 -1.171054 6 1 0 -2.051233 1.259065 0.496961 7 6 0 0.530060 1.477657 0.583194 8 1 0 0.016736 1.070112 1.445330 9 1 0 0.448449 2.551531 0.507004 10 6 0 1.241282 0.733090 -0.273528 11 1 0 1.806659 1.199133 -1.083790 12 6 0 1.242739 -0.730733 -0.273563 13 1 0 1.809072 -1.195610 -1.083829 14 6 0 0.532972 -1.476758 0.583097 15 1 0 0.018803 -1.070283 1.445233 16 1 0 0.453495 -2.550788 0.506845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808437 0.000000 4 C 1.330883 2.127386 2.125035 0.000000 5 H 2.125036 3.099740 2.513123 1.082176 0.000000 6 H 2.127386 2.521939 3.099740 1.081372 1.808437 7 C 3.209881 3.764082 3.754334 2.524236 2.582833 8 H 3.004725 3.257079 3.759367 2.486010 2.958838 9 H 3.946662 4.559154 4.534481 2.964112 2.782008 10 C 3.238455 3.924532 3.388862 2.922284 2.793970 11 H 4.025234 4.839891 4.001143 3.607719 3.160914 12 C 2.922323 3.422119 2.793942 3.238592 3.389031 13 H 3.607835 4.169693 3.160989 4.025401 4.001332 14 C 2.524343 2.592020 2.582831 3.210095 3.754549 15 H 2.486002 2.282805 2.958730 3.004883 3.759538 16 H 2.964337 2.814278 2.782128 3.946936 4.534734 6 7 8 9 10 6 H 0.000000 7 C 2.591967 0.000000 8 H 2.282893 1.082993 0.000000 9 H 2.814068 1.079663 1.805944 0.000000 10 C 3.422128 1.339474 2.137188 2.131794 0.000000 11 H 4.169616 2.118046 3.101117 2.490852 1.092416 12 C 3.924698 2.473647 2.775018 3.466041 1.463824 13 H 4.840071 3.400176 3.839611 4.292215 2.167684 14 C 3.764341 2.954416 2.737973 4.029894 2.473648 15 H 3.257320 2.737972 2.140396 3.765954 2.775022 16 H 4.559467 4.029895 3.765957 5.102321 3.466041 11 12 13 14 15 11 H 0.000000 12 C 2.167685 0.000000 13 H 2.394744 1.092416 0.000000 14 C 3.400174 1.339473 2.118045 0.000000 15 H 3.839614 2.137189 3.101117 1.082992 0.000000 16 H 4.292211 2.131793 2.490851 1.079662 1.805941 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): 4.1261136 3.2928121 2.1772597 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 140.9434620865 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849783524393E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-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=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011324918 0.000136448 -0.004195143 2 1 -0.000753348 -0.000022404 -0.000295247 3 1 -0.000648107 -0.000016060 -0.000202464 4 6 -0.011324991 -0.000158929 -0.004195531 5 1 -0.000648119 0.000014731 -0.000202496 6 1 -0.000753323 0.000020928 -0.000295261 7 6 0.009463388 0.003185757 0.003846772 8 1 0.000362739 0.000372160 0.000081737 9 1 0.001460169 0.000300115 0.000588034 10 6 0.001359057 0.000325374 0.000268121 11 1 0.000079049 -0.000103505 -0.000090472 12 6 0.001358677 -0.000322745 0.000267453 13 1 0.000078729 0.000103650 -0.000090536 14 6 0.009467108 -0.003166895 0.003845430 15 1 0.000363340 -0.000371401 0.000081643 16 1 0.001460552 -0.000297223 0.000587959 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324991 RMS 0.003331410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320914 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87370 # 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 -1.696657 -0.666706 -0.332620 2 1 0 -2.063492 -1.263286 0.491189 3 1 0 -1.362653 -1.258134 -1.174992 4 6 0 -1.697951 0.663595 -0.332612 5 1 0 -1.365101 1.255682 -1.174978 6 1 0 -2.065952 1.259450 0.491201 7 6 0 0.545193 1.482579 0.589324 8 1 0 0.023850 1.077071 1.447255 9 1 0 0.476147 2.557663 0.517985 10 6 0 1.243613 0.733558 -0.273079 11 1 0 1.808289 1.197218 -1.085558 12 6 0 1.245070 -0.731197 -0.273116 13 1 0 1.810696 -1.193692 -1.085598 14 6 0 0.548111 -1.481650 0.589224 15 1 0 0.025929 -1.077227 1.447156 16 1 0 0.481201 -2.556865 0.517824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082098 1.807584 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.124870 3.099848 2.513817 1.082099 0.000000 6 H 2.127237 2.522736 3.099848 1.081266 1.807584 7 C 3.239645 3.788752 3.776797 2.559765 2.610262 8 H 3.028013 3.278464 3.775149 2.510675 2.972742 9 H 3.980096 4.588042 4.561542 3.006279 2.819836 10 C 3.257219 3.938075 3.401897 2.942998 2.809168 11 H 4.040517 4.850865 4.011436 3.625659 3.175188 12 C 2.943035 3.437129 2.809138 3.257354 3.402064 13 H 3.625771 4.183352 3.175262 4.040682 4.011622 14 C 2.559866 2.622549 2.610256 3.239853 3.777006 15 H 2.510664 2.305248 2.972633 3.028167 3.775317 16 H 3.006497 2.854736 2.819951 3.980365 4.561790 6 7 8 9 10 6 H 0.000000 7 C 2.622498 0.000000 8 H 2.305336 1.082720 0.000000 9 H 2.854531 1.079659 1.805622 0.000000 10 C 3.437137 1.338866 2.136673 2.131231 0.000000 11 H 4.183275 2.117090 3.100613 2.489330 1.092686 12 C 3.938238 2.476779 2.778648 3.468960 1.464756 13 H 4.851042 3.401366 3.842464 4.292455 2.167040 14 C 3.789006 2.964231 2.749204 4.040582 2.476779 15 H 3.278700 2.749203 2.154299 3.778688 2.778652 16 H 4.588350 4.040584 3.778691 5.114531 3.468960 11 12 13 14 15 11 H 0.000000 12 C 2.167040 0.000000 13 H 2.390911 1.092686 0.000000 14 C 3.401364 1.338865 2.117090 0.000000 15 H 3.842467 2.136674 3.100613 1.082719 0.000000 16 H 4.292451 2.131230 2.489329 1.079658 1.805620 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): 4.1050336 3.2382731 2.1509225 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 140.6065202522 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832058303137E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010124828 0.000090470 -0.003695187 2 1 -0.000721344 -0.000016555 -0.000274035 3 1 -0.000609312 -0.000011604 -0.000191514 4 6 -0.010124786 -0.000110510 -0.003695465 5 1 -0.000609310 0.000010363 -0.000191541 6 1 -0.000721310 0.000015147 -0.000274044 7 6 0.008351912 0.002636929 0.003341976 8 1 0.000365199 0.000331195 0.000101942 9 1 0.001292154 0.000237206 0.000504915 10 6 0.001366783 0.000236703 0.000287541 11 1 0.000077790 -0.000088575 -0.000074544 12 6 0.001366389 -0.000234059 0.000286977 13 1 0.000077514 0.000088719 -0.000074602 14 6 0.008354990 -0.002620338 0.003340879 15 1 0.000365738 -0.000330442 0.000101863 16 1 0.001292421 -0.000234651 0.000504840 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124828 RMS 0.002953071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # 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 -1.715021 -0.666489 -0.339257 2 1 0 -2.079265 -1.263618 0.485183 3 1 0 -1.375859 -1.258437 -1.179115 4 6 0 -1.716314 0.663341 -0.339249 5 1 0 -1.378308 1.255958 -1.179102 6 1 0 -2.081725 1.259751 0.485195 7 6 0 0.560211 1.487136 0.595325 8 1 0 0.031890 1.083965 1.449759 9 1 0 0.503547 2.563249 0.528543 10 6 0 1.246263 0.733932 -0.272547 11 1 0 1.810069 1.195383 -1.087236 12 6 0 1.247719 -0.731567 -0.272584 13 1 0 1.812470 -1.191854 -1.087276 14 6 0 0.563134 -1.486177 0.595223 15 1 0 0.033980 -1.084104 1.449658 16 1 0 0.508608 -2.562397 0.528381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806847 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514396 1.082033 0.000000 6 H 2.127109 2.523370 3.099911 1.081175 1.806847 7 C 3.269285 3.813871 3.799366 2.595118 2.638161 8 H 3.052271 3.301292 3.792042 2.536472 2.988168 9 H 4.013269 4.617110 4.588415 3.048032 2.857698 10 C 3.276405 3.952657 3.415688 2.964168 2.825372 11 H 4.056143 4.862726 4.022414 3.643889 3.190275 12 C 2.964204 3.453420 2.825341 3.276538 3.415852 13 H 3.644000 4.198021 3.190347 4.056305 4.022596 14 C 2.595213 2.654038 2.638151 3.269488 3.799570 15 H 2.536459 2.329859 2.988058 3.052422 3.792206 16 H 3.048243 2.895821 2.857808 4.013532 4.588658 6 7 8 9 10 6 H 0.000000 7 C 2.653990 0.000000 8 H 2.329947 1.082464 0.000000 9 H 2.895620 1.079671 1.805376 0.000000 10 C 3.453428 1.338351 2.136250 2.130674 0.000000 11 H 4.197945 2.116193 3.100109 2.487730 1.092946 12 C 3.952818 2.479632 2.782240 3.471514 1.465500 13 H 4.862899 3.402395 3.845304 4.292430 2.166340 14 C 3.814120 2.973315 2.760087 4.050414 2.479633 15 H 3.301523 2.760087 2.168069 3.791059 2.782243 16 H 4.617413 4.050415 3.791062 5.125649 3.471514 11 12 13 14 15 11 H 0.000000 12 C 2.166340 0.000000 13 H 2.387239 1.092947 0.000000 14 C 3.402393 1.338351 2.116192 0.000000 15 H 3.845307 2.136250 3.100109 1.082464 0.000000 16 H 4.292427 2.130674 2.487728 1.079671 1.805374 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): 4.0854543 3.1840482 2.1247932 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 140.2711834063 Hartrees. Integral buffers will 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: "chk.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) = 0.816354175536E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009008874 0.000058576 -0.003233115 2 1 -0.000679636 -0.000011881 -0.000250644 3 1 -0.000563218 -0.000008220 -0.000176571 4 6 -0.009008747 -0.000076363 -0.003233308 5 1 -0.000563204 0.000007078 -0.000176591 6 1 -0.000679595 0.000010558 -0.000250649 7 6 0.007321367 0.002143110 0.002882450 8 1 0.000360416 0.000285792 0.000114978 9 1 0.001121522 0.000182359 0.000426322 10 6 0.001372999 0.000172668 0.000299952 11 1 0.000074087 -0.000074444 -0.000062485 12 6 0.001372616 -0.000170010 0.000299477 13 1 0.000073853 0.000074583 -0.000062537 14 6 0.007323836 -0.002128606 0.002881559 15 1 0.000360884 -0.000285055 0.000114914 16 1 0.001121694 -0.000180145 0.000426250 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008874 RMS 0.002603641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733543 -0.666314 -0.345832 2 1 0 -2.096029 -1.263877 0.478968 3 1 0 -1.389628 -1.258694 -1.183378 4 6 0 -1.734836 0.663130 -0.345825 5 1 0 -1.392076 1.256187 -1.183365 6 1 0 -2.098487 1.259977 0.478981 7 6 0 0.575110 1.491299 0.601198 8 1 0 0.040863 1.090626 1.452819 9 1 0 0.530315 2.568247 0.538600 10 6 0 1.249287 0.734232 -0.271928 11 1 0 1.811978 1.193650 -1.088864 12 6 0 1.250741 -0.731860 -0.271966 13 1 0 1.814374 -1.190118 -1.088906 14 6 0 0.578037 -1.490311 0.601094 15 1 0 0.042964 -1.090747 1.452717 16 1 0 0.535382 -2.567342 0.538436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806218 0.000000 4 C 1.329445 2.126993 2.124634 0.000000 5 H 2.124634 3.099939 2.514882 1.081977 0.000000 6 H 2.126993 2.523855 3.099939 1.081098 1.806218 7 C 3.298793 3.839390 3.821958 2.630316 2.666414 8 H 3.077418 3.325413 3.809874 2.563392 3.005028 9 H 4.045944 4.646118 4.614853 3.089108 2.895213 10 C 3.296098 3.968301 3.430213 2.985884 2.842526 11 H 4.072135 4.875454 4.034006 3.662438 3.206058 12 C 2.985918 3.470996 2.842495 3.296228 3.430374 13 H 3.662546 4.213659 3.206128 4.072295 4.034185 14 C 2.630407 2.686413 2.666401 3.298991 3.822158 15 H 2.563376 2.356576 3.004916 3.077565 3.810035 16 H 3.089313 2.937155 2.895318 4.046202 4.615091 6 7 8 9 10 6 H 0.000000 7 C 2.686367 0.000000 8 H 2.356663 1.082228 0.000000 9 H 2.936959 1.079696 1.805194 0.000000 10 C 3.471003 1.337914 2.135897 2.130138 0.000000 11 H 4.213583 2.115360 3.099616 2.486125 1.093194 12 C 3.968459 2.482203 2.785703 3.473721 1.466093 13 H 4.875625 3.403267 3.848051 4.292190 2.165617 14 C 3.839633 2.981612 2.770420 4.059320 2.482203 15 H 3.325639 2.770420 2.181374 3.802810 2.785707 16 H 4.646415 4.059321 3.802812 5.135592 3.473722 11 12 13 14 15 11 H 0.000000 12 C 2.165618 0.000000 13 H 2.383769 1.093194 0.000000 14 C 3.403266 1.337914 2.115360 0.000000 15 H 3.848054 2.135898 3.099616 1.082228 0.000000 16 H 4.292187 2.130138 2.486124 1.079695 1.805193 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 3.1301195 2.0988718 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 139.9379718412 Hartrees. Integral buffers will 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: "chk.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) = 0.802529689453E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007979420 0.000036509 -0.002809830 2 1 -0.000631891 -0.000008259 -0.000226492 3 1 -0.000513478 -0.000005683 -0.000159319 4 6 -0.007979225 -0.000052231 -0.002809957 5 1 -0.000513454 0.000004646 -0.000159333 6 1 -0.000631845 0.000007032 -0.000226495 7 6 0.006373610 0.001703592 0.002468388 8 1 0.000349895 0.000238733 0.000122253 9 1 0.000955595 0.000136231 0.000354441 10 6 0.001375348 0.000126360 0.000304300 11 1 0.000069292 -0.000061160 -0.000053026 12 6 0.001374989 -0.000123695 0.000303904 13 1 0.000069093 0.000061290 -0.000053074 14 6 0.006375512 -0.001690993 0.002467665 15 1 0.000350287 -0.000238023 0.000122201 16 1 0.000955692 -0.000134348 0.000354375 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979420 RMS 0.002283782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752252 -0.666174 -0.352340 2 1 0 -2.113731 -1.264072 0.472577 3 1 0 -1.403882 -1.258913 -1.187726 4 6 0 -1.753545 0.662953 -0.352332 5 1 0 -1.406329 1.256377 -1.187713 6 1 0 -2.116188 1.260138 0.472589 7 6 0 0.589873 1.495034 0.606938 8 1 0 0.050772 1.096886 1.456411 9 1 0 0.556155 2.572629 0.548099 10 6 0 1.252741 0.734471 -0.271221 11 1 0 1.814017 1.192046 -1.090472 12 6 0 1.254195 -0.732092 -0.271261 13 1 0 1.816407 -1.188509 -1.090516 14 6 0 0.592804 -1.494017 0.606833 15 1 0 0.052883 -1.096987 1.456308 16 1 0 0.561225 -2.571673 0.547933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126883 2.124550 0.000000 5 H 2.124551 3.099943 2.515292 1.081930 0.000000 6 H 2.126883 2.524211 3.099943 1.081035 1.805691 7 C 3.328150 3.865254 3.844489 2.665364 2.694912 8 H 3.103362 3.350690 3.828481 2.591411 3.023239 9 H 4.077913 4.674854 4.640641 3.129273 2.932048 10 C 3.316379 3.985040 3.445462 3.008230 2.860594 11 H 4.088532 4.889053 4.046174 3.681343 3.222456 12 C 3.008263 3.489874 2.860563 3.316507 3.445619 13 H 3.681449 4.230243 3.222525 4.088689 4.046350 14 C 2.665451 2.719602 2.694897 3.328343 3.844684 15 H 2.591394 2.385343 3.023127 3.103506 3.828639 16 H 3.129472 2.978404 2.932148 4.078166 4.640873 6 7 8 9 10 6 H 0.000000 7 C 2.719557 0.000000 8 H 2.385429 1.082015 0.000000 9 H 2.978212 1.079726 1.805064 0.000000 10 C 3.489880 1.337541 2.135600 2.129634 0.000000 11 H 4.230167 2.114600 3.099145 2.484581 1.093424 12 C 3.985195 2.484482 2.788949 3.475600 1.466564 13 H 4.889220 3.403989 3.850628 4.291789 2.164905 14 C 3.865492 2.989052 2.779993 4.067235 2.484482 15 H 3.350912 2.779993 2.193874 3.813686 2.788952 16 H 4.675146 4.067236 3.813688 5.144304 3.475600 11 12 13 14 15 11 H 0.000000 12 C 2.164905 0.000000 13 H 2.380556 1.093425 0.000000 14 C 3.403988 1.337540 2.114599 0.000000 15 H 3.850630 2.135601 3.099145 1.082014 0.000000 16 H 4.291787 2.129634 2.484580 1.079726 1.805063 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): 4.0510493 3.0764789 2.0731633 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 139.6073814743 Hartrees. Integral buffers will 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: "chk.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) = 0.790432015828E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.007036130 0.000021361 -0.002425158 2 1 -0.000580858 -0.000005532 -0.000202557 3 1 -0.000462704 -0.000003794 -0.000141023 4 6 -0.007035906 -0.000035205 -0.002425241 5 1 -0.000462673 0.000002863 -0.000141033 6 1 -0.000580811 0.000004406 -0.000202557 7 6 0.005509186 0.001317695 0.002098809 8 1 0.000334457 0.000192370 0.000124575 9 1 0.000800046 0.000098703 0.000290738 10 6 0.001370765 0.000092717 0.000300336 11 1 0.000064463 -0.000048845 -0.000045144 12 6 0.001370433 -0.000090059 0.000299999 13 1 0.000064299 0.000048967 -0.000045185 14 6 0.005510576 -0.001306822 0.002098230 15 1 0.000334771 -0.000191694 0.000124534 16 1 0.000800086 -0.000097131 0.000290678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036130 RMS 0.001993418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771170 -0.666061 -0.358770 2 1 0 -2.132328 -1.264211 0.466038 3 1 0 -1.418553 -1.259102 -1.192106 4 6 0 -1.772462 0.662803 -0.358763 5 1 0 -1.421000 1.256537 -1.192094 6 1 0 -2.134783 1.260241 0.466050 7 6 0 0.604477 1.498304 0.612539 8 1 0 0.061598 1.102582 1.460497 9 1 0 0.580811 2.576376 0.557015 10 6 0 1.256683 0.734662 -0.270432 11 1 0 1.816207 1.190599 -1.092069 12 6 0 1.258136 -0.732276 -0.270472 13 1 0 1.818593 -1.187059 -1.092114 14 6 0 0.607412 -1.497258 0.612433 15 1 0 0.063719 -1.102661 1.460392 16 1 0 0.585883 -2.575371 0.556846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126778 2.524454 3.099929 1.080985 1.805254 7 C 3.357323 3.891407 3.866870 2.700246 2.723547 8 H 3.129995 3.376976 3.847688 2.620475 3.042702 9 H 4.108999 4.703137 4.665594 3.168328 2.967928 10 C 3.337323 4.002908 3.461426 3.031284 2.879549 11 H 4.105386 4.903542 4.058906 3.700656 3.239423 12 C 3.031316 3.510078 2.879517 3.337448 3.461579 13 H 3.700761 4.247771 3.239491 4.105540 4.059078 14 C 2.700329 2.753528 2.723529 3.357511 3.867060 15 H 2.620456 2.416083 3.042590 3.130135 3.847842 16 H 3.168520 3.019281 2.968023 4.109246 4.665822 6 7 8 9 10 6 H 0.000000 7 C 2.753484 0.000000 8 H 2.416169 1.081825 0.000000 9 H 3.019095 1.079760 1.804974 0.000000 10 C 3.510083 1.337221 2.135347 2.129174 0.000000 11 H 4.247695 2.113922 3.098709 2.483155 1.093634 12 C 4.003060 2.486456 2.791891 3.477165 1.466938 13 H 4.903706 3.404570 3.852961 4.291290 2.164235 14 C 3.891640 2.995564 2.788600 4.074097 2.486457 15 H 3.377193 2.788601 2.205244 3.823452 2.791894 16 H 4.703423 4.074098 3.823453 5.151749 3.477165 11 12 13 14 15 11 H 0.000000 12 C 2.164235 0.000000 13 H 2.377659 1.093634 0.000000 14 C 3.404569 1.337221 2.113921 0.000000 15 H 3.852962 2.135347 3.098709 1.081825 0.000000 16 H 4.291288 2.129173 2.483154 1.079760 1.804973 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): 4.0363641 3.0231370 2.0476796 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 139.2799385200 Hartrees. Integral buffers will 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: "chk.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) = 0.779902699035E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-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 -0.006177182 0.000011107 -0.002078316 2 1 -0.000528665 -0.000003532 -0.000179528 3 1 -0.000412733 -0.000002387 -0.000122613 4 6 -0.006176941 -0.000023247 -0.002078365 5 1 -0.000412698 0.000001558 -0.000122620 6 1 -0.000528618 0.000002508 -0.000179526 7 6 0.004727875 0.000985020 0.001771960 8 1 0.000314657 0.000148710 0.000122463 9 1 0.000658989 0.000069092 0.000235974 10 6 0.001356145 0.000068073 0.000288585 11 1 0.000060384 -0.000037683 -0.000038062 12 6 0.001355843 -0.000065439 0.000288304 13 1 0.000060250 0.000037798 -0.000038098 14 6 0.004728810 -0.000975700 0.001771492 15 1 0.000314894 -0.000148077 0.000122431 16 1 0.000658989 -0.000067801 0.000235921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177182 RMS 0.001731978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790308 -0.665970 -0.365110 2 1 0 -2.151776 -1.264304 0.459378 3 1 0 -1.433578 -1.259268 -1.196467 4 6 0 -1.791598 0.662674 -0.365103 5 1 0 -1.436023 1.256672 -1.196455 6 1 0 -2.154230 1.260297 0.459390 7 6 0 0.618891 1.501076 0.617993 8 1 0 0.073282 1.107563 1.465015 9 1 0 0.604089 2.579483 0.565350 10 6 0 1.261163 0.734813 -0.269566 11 1 0 1.818601 1.189340 -1.093645 12 6 0 1.262615 -0.732419 -0.269607 13 1 0 1.820982 -1.185795 -1.093691 14 6 0 0.621829 -1.500001 0.617885 15 1 0 0.075410 -1.107618 1.464909 16 1 0 0.609163 -2.578433 0.565180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126674 2.124431 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126675 2.524602 3.099904 1.080946 1.804898 7 C 3.386269 3.917791 3.889009 2.734932 2.752204 8 H 3.157173 3.404107 3.867298 2.650478 3.063275 9 H 4.139066 4.730828 4.689573 3.206122 3.002640 10 C 3.358987 4.021938 3.478093 3.055107 2.899357 11 H 4.122762 4.918958 4.072213 3.720442 3.256943 12 C 3.055139 3.531627 2.899326 3.359110 3.478243 13 H 3.720546 4.266262 3.257010 4.122913 4.072381 14 C 2.735012 2.788111 2.752185 3.386453 3.889194 15 H 2.650458 2.448674 3.063163 3.157309 3.867448 16 H 3.206309 3.059561 3.002730 4.139307 4.689795 6 7 8 9 10 6 H 0.000000 7 C 2.788069 0.000000 8 H 2.448758 1.081660 0.000000 9 H 3.059380 1.079793 1.804911 0.000000 10 C 3.531631 1.336949 2.135129 2.128764 0.000000 11 H 4.266185 2.113335 3.098317 2.481895 1.093818 12 C 4.022086 2.488114 2.794451 3.478434 1.467233 13 H 4.919119 3.405019 3.854986 4.290753 2.163635 14 C 3.918018 3.001078 2.796055 4.079861 2.488114 15 H 3.404319 2.796055 2.215182 3.831896 2.794453 16 H 4.731107 4.079862 3.831897 5.157919 3.478434 11 12 13 14 15 11 H 0.000000 12 C 2.163635 0.000000 13 H 2.375136 1.093818 0.000000 14 C 3.405019 1.336948 2.113335 0.000000 15 H 3.854988 2.135129 3.098317 1.081660 0.000000 16 H 4.290752 2.128764 2.481894 1.079793 1.804910 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): 4.0234464 2.9701294 2.0224385 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 138.9562113971 Hartrees. Integral buffers will 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: "chk.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) = 0.770782495956E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.005399874 0.000004282 -0.001768121 2 1 -0.000476985 -0.000002094 -0.000157902 3 1 -0.000364818 -0.000001329 -0.000104757 4 6 -0.005399630 -0.000014886 -0.001768147 5 1 -0.000364780 0.000000596 -0.000104760 6 1 -0.000476940 0.000001171 -0.000157899 7 6 0.004028730 0.000705202 0.001485397 8 1 0.000291078 0.000109420 0.000116410 9 1 0.000535036 0.000046376 0.000190229 10 6 0.001329003 0.000049846 0.000270410 11 1 0.000057512 -0.000027868 -0.000031298 12 6 0.001328730 -0.000047262 0.000270176 13 1 0.000057405 0.000027978 -0.000031330 14 6 0.004029278 -0.000697266 0.001485023 15 1 0.000291247 -0.000108836 0.000116386 16 1 0.000535009 -0.000045330 0.000190184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399874 RMS 0.001498497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44153 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809667 -0.665898 -0.371340 2 1 0 -2.172038 -1.264360 0.452621 3 1 0 -1.448889 -1.259413 -1.200756 4 6 0 -1.810956 0.662564 -0.371333 5 1 0 -1.451332 1.256787 -1.200743 6 1 0 -2.174489 1.260313 0.452634 7 6 0 0.633081 1.503324 0.623285 8 1 0 0.085715 1.111708 1.469874 9 1 0 0.625870 2.581960 0.573140 10 6 0 1.266220 0.734934 -0.268634 11 1 0 1.821277 1.188292 -1.095166 12 6 0 1.267671 -0.732529 -0.268675 13 1 0 1.823654 -1.184742 -1.095214 14 6 0 0.636020 -1.502222 0.623176 15 1 0 0.087849 -1.111739 1.469767 16 1 0 0.630944 -2.580867 0.572968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516201 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804612 7 C 3.414941 3.944350 3.910811 2.769379 2.780763 8 H 3.184717 3.431902 3.887092 2.681256 3.084762 9 H 4.168029 4.757835 4.712481 3.242566 3.036036 10 C 3.381414 4.042153 3.495438 3.079740 2.919974 11 H 4.140737 4.935354 4.086122 3.740781 3.275028 12 C 3.079771 3.554534 2.919944 3.381533 3.495584 13 H 3.740884 4.285754 3.275095 4.140885 4.086286 14 C 2.769455 2.823271 2.780742 3.415119 3.910991 15 H 2.681234 2.482936 3.084650 3.184849 3.887238 16 H 3.242746 3.099094 3.036122 4.168264 4.712697 6 7 8 9 10 6 H 0.000000 7 C 2.823230 0.000000 8 H 2.483019 1.081520 0.000000 9 H 3.098917 1.079825 1.804866 0.000000 10 C 3.554537 1.336716 2.134938 2.128412 0.000000 11 H 4.285676 2.112849 3.097979 2.480837 1.093974 12 C 4.042298 2.489446 2.796567 3.479425 1.467464 13 H 4.935511 3.405349 3.856655 4.290237 2.163128 14 C 3.944572 3.005548 2.802207 4.084501 2.489446 15 H 3.432108 2.802207 2.223448 3.838857 2.796568 16 H 4.758109 4.084502 3.838857 5.162829 3.479425 11 12 13 14 15 11 H 0.000000 12 C 2.163128 0.000000 13 H 2.373036 1.093974 0.000000 14 C 3.405349 1.336715 2.112849 0.000000 15 H 3.856657 2.134938 3.097979 1.081520 0.000000 16 H 4.290236 2.128412 2.480836 1.079825 1.804865 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): 4.0123405 2.9175179 1.9974598 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 138.6367796729 Hartrees. Integral buffers will 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: "chk.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) = 0.762915663527E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-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 -0.004700929 -0.000000175 -0.001493090 2 1 -0.000427142 -0.000001069 -0.000138031 3 1 -0.000319754 -0.000000513 -0.000087882 4 6 -0.004700696 -0.000009053 -0.001493102 5 1 -0.000319716 -0.000000129 -0.000087883 6 1 -0.000427100 0.000000243 -0.000138028 7 6 0.003409888 0.000477406 0.001236074 8 1 0.000264500 0.000075758 0.000107061 9 1 0.000429320 0.000029404 0.000152923 10 6 0.001287991 0.000036246 0.000247891 11 1 0.000055983 -0.000019565 -0.000024653 12 6 0.001287744 -0.000033739 0.000247695 13 1 0.000055899 0.000019671 -0.000024680 14 6 0.003410126 -0.000470693 0.001235777 15 1 0.000264609 -0.000075229 0.000107042 16 1 0.000429275 -0.000028566 0.000152885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700929 RMS 0.001291638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70283 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829239 -0.665840 -0.377438 2 1 0 -2.193080 -1.264385 0.445790 3 1 0 -1.464412 -1.259542 -1.204916 4 6 0 -1.830528 0.662468 -0.377431 5 1 0 -1.466854 1.256884 -1.204904 6 1 0 -2.195529 1.260298 0.445803 7 6 0 0.647011 1.505045 0.628398 8 1 0 0.098740 1.114944 1.474953 9 1 0 0.646115 2.583831 0.580435 10 6 0 1.271882 0.735029 -0.267644 11 1 0 1.824340 1.187472 -1.096582 12 6 0 1.273332 -0.732614 -0.267686 13 1 0 1.826713 -1.183916 -1.096631 14 6 0 0.649950 -1.503915 0.628287 15 1 0 0.100880 -1.114949 1.474846 16 1 0 0.651187 -2.582698 0.580261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516427 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804387 7 C 3.443292 3.971045 3.932185 2.803538 2.809093 8 H 3.212422 3.460177 3.906831 2.712589 3.106906 9 H 4.195862 4.784132 4.734270 3.277636 3.068038 10 C 3.404621 4.063570 3.513417 3.105200 2.941337 11 H 4.159396 4.952795 4.100671 3.761764 3.293707 12 C 3.105230 3.578804 2.941308 3.404738 3.513559 13 H 3.761865 4.306306 3.293774 4.159542 4.100830 14 C 2.803611 2.858933 2.809071 3.443465 3.932361 15 H 2.712566 2.518638 3.106794 3.212550 3.906973 16 H 3.277811 3.137815 3.068119 4.196092 4.734480 6 7 8 9 10 6 H 0.000000 7 C 2.858893 0.000000 8 H 2.518720 1.081404 0.000000 9 H 3.137643 1.079852 1.804830 0.000000 10 C 3.578806 1.336517 2.134770 2.128119 0.000000 11 H 4.306228 2.112466 3.097700 2.480004 1.094099 12 C 4.063712 2.490454 2.798201 3.480160 1.467643 13 H 4.952949 3.405573 3.857938 4.289787 2.162731 14 C 3.971262 3.008961 2.806973 4.088028 2.490454 15 H 3.460378 2.806974 2.229894 3.844246 2.798202 16 H 4.784400 4.088028 3.844246 5.166531 3.480160 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 H 2.371388 1.094099 0.000000 14 C 3.405573 1.336517 2.112465 0.000000 15 H 3.857940 2.134770 3.097700 1.081404 0.000000 16 H 4.289786 2.128119 2.480003 1.079852 1.804829 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): 4.0030531 2.8653879 1.9727602 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 138.3221670378 Hartrees. Integral buffers will 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: "chk.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) = 0.756153700091E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004076572 -0.000003045 -0.001251423 2 1 -0.000380147 -0.000000328 -0.000120155 3 1 -0.000277977 0.000000146 -0.000072221 4 6 -0.004076354 -0.000004955 -0.001251425 5 1 -0.000277941 -0.000000705 -0.000072221 6 1 -0.000380109 -0.000000406 -0.000120151 7 6 0.002868302 0.000299743 0.001020463 8 1 0.000235928 0.000048489 0.000095273 9 1 0.000341611 0.000017086 0.000122946 10 6 0.001233211 0.000026029 0.000223514 11 1 0.000055638 -0.000012864 -0.000018165 12 6 0.001232992 -0.000023627 0.000223353 13 1 0.000055573 0.000012970 -0.000018187 14 6 0.002868300 -0.000294096 0.001020226 15 1 0.000235988 -0.000048017 0.000095258 16 1 0.000341557 -0.000016421 0.000122914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076572 RMS 0.001109716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96412 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849012 -0.665795 -0.383380 2 1 0 -2.214881 -1.264388 0.438899 3 1 0 -1.480059 -1.259657 -1.208887 4 6 0 -1.850299 0.662384 -0.383373 5 1 0 -1.482499 1.256968 -1.208875 6 1 0 -2.217327 1.260258 0.438912 7 6 0 0.660648 1.506255 0.633306 8 1 0 0.112161 1.117259 1.480111 9 1 0 0.664863 2.585141 0.587288 10 6 0 1.278160 0.735105 -0.266602 11 1 0 1.827913 1.186878 -1.097825 12 6 0 1.279609 -0.732677 -0.266645 13 1 0 1.830282 -1.183315 -1.097875 14 6 0 0.663587 -1.505098 0.633194 15 1 0 0.114303 -1.117237 1.480003 16 1 0 0.669933 -2.583971 0.587112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126382 2.524647 3.099803 1.080887 1.804213 7 C 3.471288 3.997865 3.953046 2.837359 2.837050 8 H 3.240073 3.488766 3.926271 2.744218 3.129394 9 H 4.222599 4.809763 4.754935 3.311377 3.098614 10 C 3.428609 4.086201 3.531961 3.131482 2.963353 11 H 4.178828 4.971359 4.115889 3.783487 3.313015 12 C 3.131512 3.604437 2.963325 3.428723 3.532099 13 H 3.783587 4.328001 3.313082 4.178970 4.116044 14 C 2.837429 2.895042 2.837027 3.471456 3.953216 15 H 2.744193 2.555513 3.129281 3.240197 3.926409 16 H 3.311546 3.175755 3.098691 4.222823 4.755139 6 7 8 9 10 6 H 0.000000 7 C 2.895003 0.000000 8 H 2.555594 1.081311 0.000000 9 H 3.175587 1.079875 1.804796 0.000000 10 C 3.604437 1.336349 2.134620 2.127885 0.000000 11 H 4.327922 2.112185 3.097484 2.479401 1.094193 12 C 4.086339 2.491153 2.799349 3.480666 1.467783 13 H 4.971510 3.405704 3.858833 4.289434 2.162450 14 C 3.998076 3.011355 2.810355 4.090497 2.491153 15 H 3.488962 2.810356 2.234497 3.848072 2.799350 16 H 4.810025 4.090498 3.848073 5.169115 3.480666 11 12 13 14 15 11 H 0.000000 12 C 2.162450 0.000000 13 H 2.370194 1.094194 0.000000 14 C 3.405704 1.336349 2.112185 0.000000 15 H 3.858834 2.134620 3.097484 1.081311 0.000000 16 H 4.289433 2.127885 2.479401 1.079875 1.804796 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): 3.9955386 2.8138406 1.9483466 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 138.0127570997 Hartrees. Integral buffers will 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: "chk.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) = 0.750358330349E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-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 -0.003522499 -0.000004907 -0.001040978 2 1 -0.000336716 0.000000243 -0.000104423 3 1 -0.000239660 0.000000719 -0.000057843 4 6 -0.003522303 -0.000002006 -0.001040975 5 1 -0.000239625 -0.000001201 -0.000057842 6 1 -0.000336681 -0.000000892 -0.000104420 7 6 0.002399538 0.000168753 0.000834782 8 1 0.000206515 0.000027813 0.000082056 9 1 0.000270565 0.000008493 0.000098892 10 6 0.001166234 0.000018326 0.000199716 11 1 0.000056113 -0.000007755 -0.000012018 12 6 0.001166042 -0.000016052 0.000199587 13 1 0.000056064 0.000007862 -0.000012036 14 6 0.002399368 -0.000164029 0.000834591 15 1 0.000206539 -0.000027401 0.000082044 16 1 0.000270507 -0.000007966 0.000098866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522499 RMS 0.000950753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868965 -0.665759 -0.389139 2 1 0 -2.237444 -1.264375 0.431951 3 1 0 -1.495724 -1.259759 -1.212599 4 6 0 -1.870251 0.662309 -0.389132 5 1 0 -1.498162 1.257039 -1.212586 6 1 0 -2.239888 1.260202 0.431964 7 6 0 0.673966 1.507003 0.637980 8 1 0 0.125753 1.118713 1.485193 9 1 0 0.682221 2.585959 0.593734 10 6 0 1.285054 0.735165 -0.265504 11 1 0 1.832126 1.186496 -1.098821 12 6 0 1.286502 -0.732724 -0.265548 13 1 0 1.834493 -1.182926 -1.098872 14 6 0 0.676904 -1.505820 0.637867 15 1 0 0.127896 -1.118663 1.485084 16 1 0 0.687288 -2.584754 0.593557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126292 2.124315 0.000000 5 H 2.124314 3.099769 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804083 7 C 3.498910 4.024835 3.973307 2.870803 2.864475 8 H 3.267471 3.517546 3.945174 2.775867 3.151865 9 H 4.248324 4.834841 4.774498 3.343885 3.127762 10 C 3.453363 4.110061 3.550977 3.158567 2.985902 11 H 4.199116 4.991136 4.131791 3.806052 3.332978 12 C 3.158596 3.631439 2.985875 3.453473 3.551111 13 H 3.806151 4.350945 3.333044 4.199256 4.131942 14 C 2.870870 2.931573 2.864451 3.499073 3.973472 15 H 2.775840 2.593290 3.151752 3.267589 3.945307 16 H 3.344049 3.213032 3.127835 4.248542 4.774696 6 7 8 9 10 6 H 0.000000 7 C 2.931535 0.000000 8 H 2.593370 1.081239 0.000000 9 H 3.212868 1.079894 1.804762 0.000000 10 C 3.631438 1.336206 2.134486 2.127707 0.000000 11 H 4.350866 2.111998 3.097326 2.479016 1.094259 12 C 4.110195 2.491574 2.800045 3.480973 1.467890 13 H 4.991283 3.405759 3.859368 4.289188 2.162280 14 C 4.025040 3.012825 2.812455 4.092020 2.491574 15 H 3.517735 2.812455 2.237377 3.850455 2.800046 16 H 4.835097 4.092021 3.850455 5.170716 3.480974 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 H 2.369423 1.094259 0.000000 14 C 3.405759 1.336206 2.111998 0.000000 15 H 3.859368 2.134486 3.097326 1.081239 0.000000 16 H 4.289187 2.127706 2.479015 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896910 2.7629840 1.9242111 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 137.7087244499 Hartrees. Integral buffers will 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: "chk.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) = 0.745403481083E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003033870 -0.000006184 -0.000859287 2 1 -0.000297282 0.000000743 -0.000090915 3 1 -0.000204798 0.000001273 -0.000044683 4 6 -0.003033698 0.000000229 -0.000859282 5 1 -0.000204766 -0.000001685 -0.000044680 6 1 -0.000297251 -0.000001316 -0.000090912 7 6 0.001997832 0.000079157 0.000675323 8 1 0.000177422 0.000013367 0.000068428 9 1 0.000214081 0.000002862 0.000079346 10 6 0.001089807 0.000012516 0.000178378 11 1 0.000056958 -0.000004123 -0.000006444 12 6 0.001089640 -0.000010391 0.000178276 13 1 0.000056923 0.000004232 -0.000006458 14 6 0.001997560 -0.000075222 0.000675169 15 1 0.000177420 -0.000013012 0.000068417 16 1 0.000214024 -0.000002446 0.000079324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033870 RMS 0.000812576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247723 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48671 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889083 -0.665732 -0.394690 2 1 0 -2.260804 -1.264351 0.424936 3 1 0 -1.511275 -1.259850 -1.215967 4 6 0 -1.890367 0.662242 -0.394683 5 1 0 -1.513711 1.257098 -1.215955 6 1 0 -2.263246 1.260133 0.424949 7 6 0 0.686945 1.507365 0.642381 8 1 0 0.139288 1.119431 1.490047 9 1 0 0.698337 2.586372 0.599777 10 6 0 1.292553 0.735214 -0.264341 11 1 0 1.837111 1.186296 -1.099490 12 6 0 1.293999 -0.732758 -0.264385 13 1 0 1.839475 -1.182716 -1.099543 14 6 0 0.689881 -1.506157 0.642267 15 1 0 0.141429 -1.119355 1.489937 16 1 0 0.703400 -2.585136 0.599597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.124301 3.099739 2.516949 1.081763 0.000000 6 H 2.126208 2.524486 3.099739 1.080884 1.803989 7 C 3.526158 4.052027 3.992882 2.903838 2.891182 8 H 3.294439 3.546452 3.963313 2.807264 3.173925 9 H 4.273158 4.859542 4.792988 3.375295 3.155472 10 C 3.478857 4.135180 3.570339 3.186424 3.008829 11 H 4.220340 5.012231 4.148359 3.829553 3.353593 12 C 3.186453 3.659834 3.008803 3.478964 3.570469 13 H 3.829652 4.375270 3.353659 4.220476 4.148506 14 C 2.903902 2.968542 2.891157 3.526315 3.993042 15 H 2.807236 2.631725 3.173813 3.294553 3.963441 16 H 3.375453 3.249844 3.155541 4.273369 4.793180 6 7 8 9 10 6 H 0.000000 7 C 2.968506 0.000000 8 H 2.631805 1.081184 0.000000 9 H 3.249684 1.079907 1.804725 0.000000 10 C 3.659832 1.336085 2.134366 2.127576 0.000000 11 H 4.375191 2.111891 3.097221 2.478816 1.094300 12 C 4.135310 2.491765 2.800356 3.481122 1.467972 13 H 5.012375 3.405754 3.859597 4.289044 2.162207 14 C 4.052227 3.013523 2.813466 4.092758 2.491765 15 H 3.546636 2.813467 2.238787 3.851615 2.800357 16 H 4.859792 4.092758 3.851615 5.171510 3.481122 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.369013 1.094300 0.000000 14 C 3.405754 1.336085 2.111891 0.000000 15 H 3.859598 2.134366 3.097221 1.081184 0.000000 16 H 4.289044 2.127575 2.478815 1.079907 1.804724 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): 3.9853491 2.7129238 1.9003303 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 137.4100161670 Hartrees. Integral buffers will 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: "chk.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) = 0.741176115255E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-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 -0.002605444 -0.000007204 -0.000703633 2 1 -0.000261994 0.000001270 -0.000079668 3 1 -0.000173275 0.000001881 -0.000032565 4 6 -0.002605296 0.000002089 -0.000703628 5 1 -0.000173246 -0.000002231 -0.000032562 6 1 -0.000261968 -0.000001775 -0.000079665 7 6 0.001656408 0.000023968 0.000538778 8 1 0.000149645 0.000004303 0.000055246 9 1 0.000169720 -0.000000444 0.000063133 10 6 0.001007359 0.000008106 0.000160443 11 1 0.000057758 -0.000001758 -0.000001619 12 6 0.001007216 -0.000006141 0.000160363 13 1 0.000057733 0.000001868 -0.000001629 14 6 0.001656089 -0.000020704 0.000538652 15 1 0.000149628 -0.000004004 0.000055236 16 1 0.000169667 0.000000775 0.000063116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605444 RMS 0.000692971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74801 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909345 -0.665711 -0.400005 2 1 0 -2.285037 -1.264322 0.417824 3 1 0 -1.526548 -1.259930 -1.218889 4 6 0 -1.910629 0.662182 -0.399998 5 1 0 -1.528982 1.257147 -1.218877 6 1 0 -2.287476 1.260057 0.417837 7 6 0 0.699569 1.507437 0.646466 8 1 0 0.152539 1.119592 1.494526 9 1 0 0.713374 2.586484 0.605381 10 6 0 1.300642 0.735253 -0.263091 11 1 0 1.842991 1.186234 -1.099760 12 6 0 1.302087 -0.732782 -0.263136 13 1 0 1.845353 -1.182643 -1.099813 14 6 0 0.702501 -1.506203 0.646351 15 1 0 0.154679 -1.119489 1.494415 16 1 0 0.718433 -2.585219 0.605200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080890 1.803928 7 C 3.553042 4.079558 4.011666 2.936439 2.916948 8 H 3.320832 3.575488 3.980462 2.838152 3.195151 9 H 4.297235 4.884092 4.810417 3.405748 3.181699 10 C 3.505062 4.161615 3.589889 3.215018 3.031941 11 H 4.242569 5.034770 4.165538 3.854084 3.374821 12 C 3.215047 3.689675 3.031917 3.505167 3.590015 13 H 3.854181 4.401138 3.374888 4.242702 4.165680 14 C 2.936500 3.006014 2.916922 3.553194 4.011820 15 H 2.838122 2.670625 3.195038 3.320941 3.980586 16 H 3.405901 3.286443 3.181765 4.297441 4.810603 6 7 8 9 10 6 H 0.000000 7 C 3.005978 0.000000 8 H 2.670705 1.081143 0.000000 9 H 3.286287 1.079917 1.804684 0.000000 10 C 3.689671 1.335983 2.134262 2.127483 0.000000 11 H 4.401058 2.111846 3.097158 2.478758 1.094322 12 C 4.161742 2.491783 2.800379 3.481153 1.468036 13 H 5.034911 3.405707 3.859598 4.288983 2.162207 14 C 4.079753 3.013642 2.813656 4.092907 2.491783 15 H 3.575665 2.813656 2.239082 3.851851 2.800380 16 H 4.884336 4.092907 3.851851 5.171705 3.481153 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.368878 1.094322 0.000000 14 C 3.405707 1.335983 2.111845 0.000000 15 H 3.859599 2.134262 3.097158 1.081143 0.000000 16 H 4.288983 2.127483 2.478758 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823163 2.6637576 1.8766705 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 137.1164119762 Hartrees. Integral buffers will 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: "chk.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) = 0.737576011550E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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 -0.002231702 -0.000008240 -0.000571163 2 1 -0.000230790 0.000001937 -0.000070721 3 1 -0.000144954 0.000002635 -0.000021221 4 6 -0.002231579 0.000003857 -0.000571159 5 1 -0.000144927 -0.000002929 -0.000021218 6 1 -0.000230765 -0.000002381 -0.000070718 7 6 0.001367972 -0.000004942 0.000422375 8 1 0.000123930 -0.000000554 0.000043107 9 1 0.000135056 -0.000002014 0.000049452 10 6 0.000922458 0.000004745 0.000145891 11 1 0.000058212 -0.000000388 0.000002372 12 6 0.000922339 -0.000002945 0.000145833 13 1 0.000058195 0.000000499 0.000002366 14 6 0.001367645 0.000007642 0.000422269 15 1 0.000123905 0.000000802 0.000043098 16 1 0.000135007 0.000002277 0.000049438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231702 RMS 0.000589806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393699 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00930 # 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 -1.929734 -0.665696 -0.405054 2 1 0 -2.310266 -1.264291 0.410561 3 1 0 -1.541333 -1.259999 -1.221236 4 6 0 -1.931016 0.662127 -0.405048 5 1 0 -1.543765 1.257186 -1.221223 6 1 0 -2.312703 1.259977 0.410574 7 6 0 0.711820 1.507321 0.650185 8 1 0 0.165295 1.119392 1.498494 9 1 0 0.727488 2.586402 0.610487 10 6 0 1.309306 0.735286 -0.261732 11 1 0 1.849885 1.186264 -1.099559 12 6 0 1.310750 -0.732798 -0.261777 13 1 0 1.852246 -1.182659 -1.099612 14 6 0 0.714750 -1.506063 0.650069 15 1 0 0.167432 -1.119264 1.498382 16 1 0 0.732541 -2.585109 0.610304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 3.579573 4.107585 4.029513 2.968577 2.941496 8 H 3.346519 3.604712 3.996375 2.868290 3.215080 9 H 4.320682 4.908742 4.826754 3.435373 3.206332 10 C 3.531951 4.189461 3.609426 3.244315 3.054999 11 H 4.265867 5.058907 4.183225 3.879727 3.396571 12 C 3.244344 3.721059 3.054976 3.532052 3.609546 13 H 3.879824 4.428746 3.396638 4.265997 4.183363 14 C 2.968636 3.044099 2.941469 3.579720 4.029661 15 H 2.868258 2.709867 3.214966 3.346623 3.996494 16 H 3.435522 3.323121 3.206394 4.320882 4.826934 6 7 8 9 10 6 H 0.000000 7 C 3.044065 0.000000 8 H 2.709946 1.081113 0.000000 9 H 3.322969 1.079925 1.804642 0.000000 10 C 3.721054 1.335896 2.134172 2.127418 0.000000 11 H 4.428665 2.111841 3.097127 2.478794 1.094332 12 C 4.189584 2.491690 2.800219 3.481109 1.468084 13 H 5.059045 3.405636 3.859456 4.288979 2.162254 14 C 4.107774 3.013385 2.813315 4.092676 2.491690 15 H 3.604883 2.813315 2.238657 3.851490 2.800220 16 H 4.908980 4.092676 3.851490 5.171513 3.481109 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368925 1.094332 0.000000 14 C 3.405636 1.335896 2.111841 0.000000 15 H 3.859456 2.134172 3.097127 1.081113 0.000000 16 H 4.288979 2.127418 2.478793 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803928 2.6155741 1.8531975 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 136.8276598063 Hartrees. Integral buffers will 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: "chk.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) = 0.734514788647E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907141 -0.000009565 -0.000459033 2 1 -0.000203404 0.000002888 -0.000064175 3 1 -0.000119713 0.000003664 -0.000010276 4 6 -0.001907038 0.000005818 -0.000459029 5 1 -0.000119689 -0.000003908 -0.000010273 6 1 -0.000203381 -0.000003278 -0.000064172 7 6 0.001125272 -0.000015944 0.000323848 8 1 0.000100737 -0.000002498 0.000032312 9 1 0.000107915 -0.000002407 0.000037859 10 6 0.000838346 0.000002191 0.000133987 11 1 0.000058156 0.000000278 0.000005551 12 6 0.000838244 -0.000000557 0.000133944 13 1 0.000058145 -0.000000168 0.000005547 14 6 0.001124968 0.000018167 0.000323759 15 1 0.000100710 0.000002700 0.000032304 16 1 0.000107873 0.000002618 0.000037847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907141 RMS 0.000501129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828506 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27060 # 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 -1.950227 -0.665687 -0.409804 2 1 0 -2.336669 -1.264261 0.403062 3 1 0 -1.555365 -1.260056 -1.222840 4 6 0 -1.951507 0.662077 -0.409797 5 1 0 -1.557794 1.257215 -1.222828 6 1 0 -2.339103 1.259896 0.403076 7 6 0 0.723676 1.507111 0.653485 8 1 0 0.177353 1.119015 1.501821 9 1 0 0.740803 2.586220 0.615021 10 6 0 1.318535 0.735314 -0.260239 11 1 0 1.857905 1.186342 -1.098821 12 6 0 1.319978 -0.732807 -0.260285 13 1 0 1.860265 -1.182722 -1.098875 14 6 0 0.726603 -1.505829 0.653368 15 1 0 0.179485 -1.118862 1.501708 16 1 0 0.745852 -2.584901 0.614837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517273 1.081766 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.605744 4.136293 4.046213 3.000210 2.964474 8 H 3.371360 3.634223 4.010745 2.897434 3.233194 9 H 4.343593 4.933757 4.841897 3.464263 3.229163 10 C 3.559491 4.218860 3.628692 3.274280 3.077699 11 H 4.290294 5.084836 4.201269 3.906563 3.418685 12 C 3.274309 3.754136 3.077678 3.559589 3.628809 13 H 3.906660 4.458331 3.418754 4.290422 4.201403 14 C 3.000265 3.082960 2.964446 3.605885 4.046356 15 H 2.897399 2.749399 3.233080 3.371458 4.010858 16 H 3.464406 3.360189 3.229222 4.343787 4.842072 6 7 8 9 10 6 H 0.000000 7 C 3.082927 0.000000 8 H 2.749479 1.081093 0.000000 9 H 3.360041 1.079931 1.804600 0.000000 10 C 3.754130 1.335821 2.134099 2.127372 0.000000 11 H 4.458249 2.111858 3.097116 2.478878 1.094334 12 C 4.218979 2.491542 2.799974 3.481027 1.468121 13 H 5.084971 3.405554 3.859250 4.289005 2.162323 14 C 4.136476 3.012941 2.812714 4.092254 2.491542 15 H 3.634387 2.812714 2.237878 3.850834 2.799975 16 H 4.933989 4.092254 3.850835 5.171124 3.481027 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 H 2.369065 1.094334 0.000000 14 C 3.405554 1.335821 2.111858 0.000000 15 H 3.859250 2.134099 3.097116 1.081093 0.000000 16 H 4.289005 2.127372 2.478877 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794140 2.5684582 1.8298901 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 136.5436593224 Hartrees. Integral buffers will 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: "chk.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) = 0.731914574058E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626473 -0.000011524 -0.000364525 2 1 -0.000179407 0.000004335 -0.000060264 3 1 -0.000097502 0.000005166 0.000000796 4 6 -0.001626394 0.000008327 -0.000364523 5 1 -0.000097477 -0.000005367 0.000000799 6 1 -0.000179385 -0.000004678 -0.000060261 7 6 0.000921572 -0.000016599 0.000241224 8 1 0.000080278 -0.000002726 0.000022915 9 1 0.000086506 -0.000002135 0.000028139 10 6 0.000757634 0.000000308 0.000123744 11 1 0.000057540 0.000000504 0.000008029 12 6 0.000757552 0.000001168 0.000123716 13 1 0.000057534 -0.000000395 0.000008028 14 6 0.000921302 0.000018423 0.000241147 15 1 0.000080251 0.000002888 0.000022906 16 1 0.000086471 0.000002304 0.000028130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626473 RMS 0.000425198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977798 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53188 # 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 -1.970789 -0.665681 -0.414214 2 1 0 -2.364482 -1.264235 0.395209 3 1 0 -1.568304 -1.260102 -1.223486 4 6 0 -1.972068 0.662031 -0.414207 5 1 0 -1.570731 1.257234 -1.223473 6 1 0 -2.366914 1.259816 0.395222 7 6 0 0.735101 1.506878 0.656313 8 1 0 0.188510 1.118601 1.504376 9 1 0 0.753402 2.586012 0.618918 10 6 0 1.328324 0.735337 -0.258597 11 1 0 1.867161 1.186434 -1.097485 12 6 0 1.329766 -0.732812 -0.258643 13 1 0 1.869520 -1.182797 -1.097539 14 6 0 0.738024 -1.505574 0.656195 15 1 0 0.190639 -1.118425 1.504261 16 1 0 0.758446 -2.584668 0.618733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803909 7 C 3.631512 4.165892 4.061465 3.031262 2.985428 8 H 3.395176 3.664141 4.023165 2.925323 3.248894 9 H 4.366015 4.959400 4.855653 3.492455 3.249869 10 C 3.587648 4.250008 3.647361 3.304872 3.099658 11 H 4.315907 5.112800 4.219459 3.934661 3.440928 12 C 3.304901 3.789116 3.099640 3.587743 3.647474 13 H 3.934758 4.490178 3.440999 4.316032 4.219590 14 C 3.031314 3.122804 2.985399 3.631649 4.061602 15 H 2.925285 2.789248 3.248778 3.395268 4.023272 16 H 3.492594 3.397968 3.249925 4.366202 4.855821 6 7 8 9 10 6 H 0.000000 7 C 3.122772 0.000000 8 H 2.789329 1.081079 0.000000 9 H 3.397824 1.079937 1.804559 0.000000 10 C 3.789108 1.335757 2.134043 2.127338 0.000000 11 H 4.490095 2.111883 3.097120 2.478975 1.094334 12 C 4.250123 2.491381 2.799720 3.480934 1.468150 13 H 5.112931 3.405474 3.859040 4.289040 2.162396 14 C 4.166069 3.012453 2.812058 4.091785 2.491382 15 H 3.664297 2.812058 2.237027 3.850115 2.799720 16 H 4.959626 4.091785 3.850115 5.170682 3.480934 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369233 1.094334 0.000000 14 C 3.405474 1.335757 2.111883 0.000000 15 H 3.859040 2.134043 3.097120 1.081079 0.000000 16 H 4.289040 2.127337 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792826 2.5224989 1.8067513 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 136.2646452048 Hartrees. Integral buffers will 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: "chk.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) = 0.729706637477E-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=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384802 -0.000014609 -0.000285130 2 1 -0.000158192 0.000006603 -0.000059457 3 1 -0.000078409 0.000007450 0.000012751 4 6 -0.001384745 0.000011885 -0.000285129 5 1 -0.000078383 -0.000007613 0.000012755 6 1 -0.000158168 -0.000006904 -0.000059454 7 6 0.000750953 -0.000012799 0.000172581 8 1 0.000062595 -0.000002163 0.000014780 9 1 0.000069440 -0.000001606 0.000020163 10 6 0.000682159 -0.000000930 0.000114366 11 1 0.000056380 0.000000488 0.000009992 12 6 0.000682099 0.000002257 0.000114353 13 1 0.000056379 -0.000000382 0.000009994 14 6 0.000750717 0.000014290 0.000172510 15 1 0.000062568 0.000002291 0.000014769 16 1 0.000069411 0.000001742 0.000020156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384802 RMS 0.000360485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006561498 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79316 # 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 -1.991372 -0.665679 -0.418232 2 1 0 -2.394005 -1.264215 0.386829 3 1 0 -1.579717 -1.260133 -1.222890 4 6 0 -1.992650 0.661988 -0.418225 5 1 0 -1.582142 1.257242 -1.222877 6 1 0 -2.396434 1.259739 0.386843 7 6 0 0.746042 1.506666 0.658613 8 1 0 0.198565 1.118233 1.506022 9 1 0 0.765320 2.585821 0.622126 10 6 0 1.338670 0.735358 -0.256799 11 1 0 1.877760 1.186521 -1.095491 12 6 0 1.340112 -0.732813 -0.256845 13 1 0 1.880119 -1.182863 -1.095544 14 6 0 0.748962 -1.505340 0.658493 15 1 0 0.200689 -1.118036 1.505906 16 1 0 0.770360 -2.584453 0.621939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.656790 4.196611 4.074848 3.061617 3.003774 8 H 3.417736 3.694600 4.033097 2.951663 3.261462 9 H 4.387932 4.985928 4.867715 3.519924 3.267986 10 C 3.616372 4.283155 3.665011 3.336036 3.120387 11 H 4.342753 5.143088 4.237511 3.964076 3.462969 12 C 3.336066 3.826268 3.120370 3.616464 3.665120 13 H 3.964174 4.524620 3.463042 4.342877 4.237639 14 C 3.061666 3.163887 3.003744 3.656921 4.074980 15 H 2.951621 2.829512 3.261344 3.417821 4.033198 16 H 3.520059 3.436788 3.268039 4.388114 4.867878 6 7 8 9 10 6 H 0.000000 7 C 3.163857 0.000000 8 H 2.829595 1.081071 0.000000 9 H 3.436647 1.079944 1.804522 0.000000 10 C 3.826259 1.335702 2.134003 2.127310 0.000000 11 H 4.524535 2.111908 3.097132 2.479066 1.094335 12 C 4.283267 2.491234 2.799500 3.480848 1.468172 13 H 5.143218 3.405402 3.858862 4.289073 2.162460 14 C 4.196781 3.012008 2.811472 4.091356 2.491234 15 H 3.694748 2.811472 2.236270 3.849472 2.799500 16 H 4.986148 4.091356 3.849472 5.170276 3.480848 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 H 2.369385 1.094335 0.000000 14 C 3.405402 1.335702 2.111908 0.000000 15 H 3.858862 2.134003 3.097132 1.081071 0.000000 16 H 4.289073 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799859 2.4778031 1.7838166 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 135.9913315216 Hartrees. Integral buffers will 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: "chk.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) = 0.727830118772E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177701 -0.000019580 -0.000218580 2 1 -0.000138916 0.000010199 -0.000062594 3 1 -0.000062759 0.000011012 0.000026697 4 6 -0.001177669 0.000017263 -0.000218582 5 1 -0.000062728 -0.000011144 0.000026700 6 1 -0.000138888 -0.000010463 -0.000062591 7 6 0.000608424 -0.000008375 0.000115899 8 1 0.000047620 -0.000001386 0.000007656 9 1 0.000055695 -0.000001094 0.000013771 10 6 0.000613017 -0.000001473 0.000105508 11 1 0.000054719 0.000000344 0.000011678 12 6 0.000612974 0.000002662 0.000105508 13 1 0.000054722 -0.000000240 0.000011683 14 6 0.000608222 0.000009588 0.000115836 15 1 0.000047596 0.000001483 0.000007644 16 1 0.000055672 0.000001204 0.000013766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177701 RMS 0.000305666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011451962 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05442 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011900 -0.665680 -0.421799 2 1 0 -2.425594 -1.264203 0.377693 3 1 0 -1.589069 -1.260149 -1.220686 4 6 0 -2.013177 0.661948 -0.421792 5 1 0 -1.591492 1.257238 -1.220673 6 1 0 -2.428021 1.259667 0.377707 7 6 0 0.756425 1.506492 0.660325 8 1 0 0.207304 1.117943 1.506614 9 1 0 0.776545 2.585665 0.624606 10 6 0 1.349568 0.735377 -0.254847 11 1 0 1.889800 1.186592 -1.092779 12 6 0 1.351008 -0.732811 -0.254893 13 1 0 1.892161 -1.182912 -1.092830 14 6 0 0.759341 -1.505146 0.660205 15 1 0 0.209421 -1.117728 1.506495 16 1 0 0.781580 -2.584275 0.624419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124278 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804052 7 C 3.681432 4.228697 4.085810 3.091104 3.018773 8 H 3.438743 3.725753 4.039857 2.976108 3.270040 9 H 4.409267 5.013596 4.877655 3.546574 3.282891 10 C 3.645586 4.318596 3.681108 3.367687 3.139266 11 H 4.370857 5.176033 4.255048 3.994835 3.484357 12 C 3.367717 3.865911 3.139251 3.645676 3.681214 13 H 3.994934 4.562023 3.484433 4.370980 4.255175 14 C 3.091150 3.206505 3.018742 3.681558 4.085937 15 H 2.976060 2.870358 3.269918 3.438820 4.039950 16 H 3.546704 3.476986 3.282941 4.409443 4.877813 6 7 8 9 10 6 H 0.000000 7 C 3.206477 0.000000 8 H 2.870445 1.081069 0.000000 9 H 3.476849 1.079951 1.804489 0.000000 10 C 3.865900 1.335655 2.133980 2.127289 0.000000 11 H 4.561935 2.111930 3.097152 2.479144 1.094338 12 C 4.318705 2.491110 2.799332 3.480777 1.468189 13 H 5.176161 3.405340 3.858729 4.289098 2.162512 14 C 4.228862 3.011640 2.811005 4.091002 2.491111 15 H 3.725892 2.811005 2.235672 3.848958 2.799332 16 H 5.013810 4.091002 3.848959 5.169943 3.480777 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369506 1.094338 0.000000 14 C 3.405341 1.335655 2.111930 0.000000 15 H 3.858729 2.133980 3.097152 1.081069 0.000000 16 H 4.289098 2.127289 2.479144 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815931 2.4345128 1.7611587 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 135.7250121965 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726230822320E-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=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001263 -0.000027597 -0.000162879 2 1 -0.000120378 0.000015910 -0.000071046 3 1 -0.000051260 0.000016616 0.000044249 4 6 -0.001001256 0.000025626 -0.000162882 5 1 -0.000051221 -0.000016726 0.000044252 6 1 -0.000120341 -0.000016137 -0.000071042 7 6 0.000489916 -0.000005304 0.000069072 8 1 0.000035246 -0.000000644 0.000001228 9 1 0.000044546 -0.000000735 0.000008741 10 6 0.000550678 -0.000001187 0.000097302 11 1 0.000052591 0.000000104 0.000013360 12 6 0.000550659 0.000002253 0.000097317 13 1 0.000052598 -0.000000004 0.000013369 14 6 0.000489736 0.000006286 0.000069009 15 1 0.000035222 0.000000717 0.000001212 16 1 0.000044528 0.000000823 0.000008738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001263 RMS 0.000259655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020480217 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31565 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032260 -0.665683 -0.424842 2 1 0 -2.459639 -1.264202 0.367491 3 1 0 -1.595718 -1.260145 -1.216409 4 6 0 -2.033536 0.661912 -0.424835 5 1 0 -1.598138 1.257220 -1.216396 6 1 0 -2.462064 1.259600 0.367505 7 6 0 0.766154 1.506358 0.661386 8 1 0 0.214505 1.117730 1.506001 9 1 0 0.787023 2.585546 0.626329 10 6 0 1.360995 0.735395 -0.252753 11 1 0 1.903357 1.186649 -1.089295 12 6 0 1.362435 -0.732806 -0.252799 13 1 0 1.905720 -1.182943 -1.089344 14 6 0 0.769066 -1.504992 0.661264 15 1 0 0.216616 -1.117500 1.505877 16 1 0 0.792054 -2.584135 0.626141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804194 7 C 3.705236 4.262407 4.093665 3.119491 3.029524 8 H 3.457842 3.757772 4.042612 2.998263 3.273618 9 H 4.429877 5.042656 4.884924 3.572236 3.293794 10 C 3.675161 4.356642 3.694992 3.399684 3.155531 11 H 4.400195 5.211970 4.271591 4.026907 3.504512 12 C 3.399715 3.908375 3.155520 3.675249 3.695094 13 H 4.027010 4.602753 3.504594 4.400318 4.271717 14 C 3.119534 3.250972 3.029490 3.705355 4.093786 15 H 2.998209 2.912007 3.273491 3.457910 4.042698 16 H 3.572362 3.518896 3.293842 4.430048 4.885077 6 7 8 9 10 6 H 0.000000 7 C 3.250946 0.000000 8 H 2.912099 1.081074 0.000000 9 H 3.518763 1.079960 1.804462 0.000000 10 C 3.908362 1.335616 2.133972 2.127273 0.000000 11 H 4.602661 2.111949 3.097181 2.479210 1.094344 12 C 4.356748 2.491012 2.799215 3.480722 1.468202 13 H 5.212098 3.405291 3.858642 4.289117 2.162551 14 C 4.262565 3.011351 2.810656 4.090727 2.491012 15 H 3.757901 2.810656 2.235232 3.848575 2.799215 16 H 5.042864 4.090727 3.848575 5.169684 3.480723 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 H 2.369593 1.094344 0.000000 14 C 3.405291 1.335616 2.111949 0.000000 15 H 3.858642 2.133971 3.097181 1.081074 0.000000 16 H 4.289117 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842366 2.3928252 1.7388914 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 135.4676327522 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724860034890E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852091 -0.000040351 -0.000116299 2 1 -0.000100848 0.000024876 -0.000086817 3 1 -0.000045201 0.000025385 0.000067624 4 6 -0.000852121 0.000038673 -0.000116304 5 1 -0.000045148 -0.000025484 0.000067628 6 1 -0.000100795 -0.000025064 -0.000086813 7 6 0.000392132 -0.000004307 0.000030027 8 1 0.000025347 0.000000025 -0.000004844 9 1 0.000035488 -0.000000567 0.000004816 10 6 0.000495216 0.000000070 0.000090182 11 1 0.000050014 -0.000000254 0.000015329 12 6 0.000495216 0.000000882 0.000090211 13 1 0.000050022 0.000000349 0.000015344 14 6 0.000391969 0.000005101 0.000029965 15 1 0.000025326 0.000000027 -0.000004864 16 1 0.000035474 0.000000638 0.000004815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852121 RMS 0.000221683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036655466 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57686 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052291 -0.665689 -0.427280 2 1 0 -2.496500 -1.264213 0.355835 3 1 0 -1.598957 -1.260119 -1.209500 4 6 0 -2.053566 0.661878 -0.427273 5 1 0 -1.601376 1.257187 -1.209487 6 1 0 -2.498923 1.259540 0.355848 7 6 0 0.775114 1.506256 0.661732 8 1 0 0.219955 1.117578 1.504037 9 1 0 0.796670 2.585459 0.627262 10 6 0 1.372899 0.735411 -0.250537 11 1 0 1.918456 1.186693 -1.084996 12 6 0 1.374340 -0.732799 -0.250582 13 1 0 1.920823 -1.182958 -1.085041 14 6 0 0.778021 -1.504872 0.661609 15 1 0 0.222058 -1.117336 1.503909 16 1 0 0.801697 -2.584028 0.627074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125858 2.124294 0.000000 5 H 2.124293 3.099828 2.517307 1.082002 0.000000 6 H 2.125858 2.523754 3.099829 1.081120 1.804404 7 C 3.727936 4.297967 4.097628 3.146479 3.034996 8 H 3.474641 3.790835 4.040442 3.017701 3.271078 9 H 4.449561 5.073323 4.888885 3.596672 3.299784 10 C 3.704895 4.397549 3.705899 3.431808 3.168303 11 H 4.430658 5.251168 4.286559 4.060170 3.522737 12 C 3.431840 3.953928 3.168295 3.704981 3.705999 13 H 4.060277 4.647092 3.522825 4.430784 4.286686 14 C 3.146518 3.297560 3.034960 3.728049 4.097743 15 H 3.017637 2.954692 3.270944 3.474698 4.040518 16 H 3.596795 3.562806 3.299830 4.449728 4.889033 6 7 8 9 10 6 H 0.000000 7 C 3.297537 0.000000 8 H 2.954791 1.081086 0.000000 9 H 3.562676 1.079969 1.804441 0.000000 10 C 3.953912 1.335584 2.133978 2.127263 0.000000 11 H 4.646996 2.111968 3.097220 2.479270 1.094353 12 C 4.397652 2.490935 2.799141 3.480682 1.468211 13 H 5.251296 3.405251 3.858593 4.289134 2.162581 14 C 4.298119 3.011129 2.810403 4.090517 2.490935 15 H 3.790952 2.810403 2.234916 3.848296 2.799141 16 H 5.073526 4.090517 3.848296 5.169489 3.480682 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 3.858593 2.133978 3.097220 1.081087 0.000000 16 H 4.289134 2.127263 2.479270 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880838 2.3530093 1.7171729 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 135.2218228050 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723673436574E-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=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727284 -0.000059996 -0.000077399 2 1 -0.000077934 0.000038556 -0.000112374 3 1 -0.000046581 0.000038757 0.000099469 4 6 -0.000727360 0.000058563 -0.000077405 5 1 -0.000046504 -0.000038859 0.000099474 6 1 -0.000077857 -0.000038700 -0.000112370 7 6 0.000312428 -0.000005474 -0.000003071 8 1 0.000017807 0.000000686 -0.000010869 9 1 0.000028157 -0.000000583 0.000001752 10 6 0.000446460 0.000002475 0.000084664 11 1 0.000046984 -0.000000770 0.000017840 12 6 0.000446481 -0.000001625 0.000084707 13 1 0.000046993 0.000000861 0.000017863 14 6 0.000312276 0.000006117 -0.000003136 15 1 0.000017787 -0.000000649 -0.000010896 16 1 0.000028146 0.000000640 0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727360 RMS 0.000191500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064391253 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83802 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071781 -0.665696 -0.429038 2 1 0 -2.536395 -1.264237 0.342267 3 1 0 -1.598124 -1.260068 -1.199346 4 6 0 -2.073055 0.661847 -0.429031 5 1 0 -1.600540 1.257134 -1.199333 6 1 0 -2.538816 1.259487 0.342280 7 6 0 0.783183 1.506178 0.661311 8 1 0 0.223484 1.117470 1.500617 9 1 0 0.805386 2.585395 0.627384 10 6 0 1.385182 0.735426 -0.248225 11 1 0 1.935028 1.186727 -1.079867 12 6 0 1.386624 -0.732791 -0.248269 13 1 0 1.937402 -1.182962 -1.079907 14 6 0 0.786087 -1.504778 0.661187 15 1 0 0.225576 -1.117219 1.500483 16 1 0 0.810411 -2.583947 0.627196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125884 2.124311 0.000000 5 H 2.124311 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099946 1.081216 1.804699 7 C 3.749229 4.335503 4.096924 3.171724 3.034165 8 H 3.488766 3.825079 4.032461 3.034011 3.261334 9 H 4.468076 5.105728 4.888904 3.619595 3.299947 10 C 3.734491 4.441407 3.713050 3.463741 3.176684 11 H 4.462014 5.293705 4.299331 4.094364 3.538287 12 C 3.463775 4.002654 3.176678 3.734577 3.713149 13 H 4.094477 4.695108 3.538383 4.462143 4.299461 14 C 3.171759 3.346409 3.034127 3.749337 4.097033 15 H 3.033936 2.998593 3.261190 3.488811 4.032525 16 H 3.619716 3.608868 3.299992 4.468239 4.889049 6 7 8 9 10 6 H 0.000000 7 C 3.346389 0.000000 8 H 2.998702 1.081107 0.000000 9 H 3.608740 1.079978 1.804425 0.000000 10 C 4.002636 1.335559 2.133998 2.127260 0.000000 11 H 4.695006 2.111989 3.097270 2.479328 1.094364 12 C 4.441508 2.490875 2.799100 3.480655 1.468218 13 H 5.293836 3.405222 3.858576 4.289150 2.162604 14 C 4.335647 3.010957 2.810222 4.090358 2.490875 15 H 3.825183 2.810222 2.234690 3.848094 2.799100 16 H 5.105926 4.090357 3.848094 5.169344 3.480655 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111990 0.000000 15 H 3.858575 2.133998 3.097270 1.081107 0.000000 16 H 4.289150 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933005 2.3153971 1.6962026 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 134.9907779900 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722630350828E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624326 -0.000088605 -0.000045031 2 1 -0.000048768 0.000058354 -0.000149772 3 1 -0.000057928 0.000058120 0.000141982 4 6 -0.000624465 0.000087376 -0.000045038 5 1 -0.000057814 -0.000058244 0.000141988 6 1 -0.000048654 -0.000058440 -0.000149769 7 6 0.000248612 -0.000008597 -0.000031615 8 1 0.000012469 0.000001397 -0.000017014 9 1 0.000022278 -0.000000750 -0.000000658 10 6 0.000404152 0.000006049 0.000081083 11 1 0.000043528 -0.000001470 0.000021027 12 6 0.000404196 -0.000005290 0.000081147 13 1 0.000043536 0.000001557 0.000021061 14 6 0.000248463 0.000009121 -0.000031685 15 1 0.000012453 -0.000001374 -0.000017052 16 1 0.000022269 0.000000798 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624465 RMS 0.000169663 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106067273 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09915 # 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 -2.090492 -0.665704 -0.430067 2 1 0 -2.579254 -1.264274 0.326319 3 1 0 -1.592793 -1.259987 -1.185374 4 6 0 -2.091765 0.661818 -0.430060 5 1 0 -1.595208 1.257062 -1.185362 6 1 0 -2.581674 1.259442 0.326333 7 6 0 0.790265 1.506119 0.660105 8 1 0 0.225022 1.117392 1.495716 9 1 0 0.813090 2.585349 0.626696 10 6 0 1.397689 0.735441 -0.245851 11 1 0 1.952881 1.186755 -1.073945 12 6 0 1.399132 -0.732782 -0.245893 13 1 0 1.955265 -1.182956 -1.073977 14 6 0 0.793164 -1.504704 0.659979 15 1 0 0.227101 -1.117137 1.495573 16 1 0 0.818112 -2.583885 0.626509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805087 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.124336 3.100107 2.517050 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081339 1.805087 7 C 3.768826 4.374945 4.090978 3.194902 3.026261 8 H 3.499953 3.860542 4.018037 3.046910 3.243597 9 H 4.485185 5.139827 4.884514 3.640727 3.293600 10 C 3.763582 4.488019 3.715834 3.495089 3.179968 11 H 4.493891 5.339338 4.309382 4.129081 3.550534 12 C 3.495125 4.054315 3.179967 3.763668 3.715932 13 H 4.129203 4.746504 3.550642 4.494026 4.309519 14 C 3.194932 3.397401 3.026219 3.768928 4.091082 15 H 3.046821 3.043753 3.243440 3.499983 4.018089 16 H 3.640845 3.656991 3.293645 4.485345 4.884656 6 7 8 9 10 6 H 0.000000 7 C 3.397385 0.000000 8 H 3.043875 1.081135 0.000000 9 H 3.656866 1.079988 1.804416 0.000000 10 C 4.054294 1.335539 2.134031 2.127264 0.000000 11 H 4.746393 2.112014 3.097332 2.479389 1.094378 12 C 4.488119 2.490829 2.799085 3.480639 1.468224 13 H 5.339474 3.405201 3.858582 4.289169 2.162622 14 C 4.375083 3.010825 2.810094 4.090237 2.490829 15 H 3.860630 2.810094 2.234529 3.847951 2.799085 16 H 5.140021 4.090237 3.847951 5.169236 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 H 2.369713 1.094378 0.000000 14 C 3.405201 1.335539 2.112014 0.000000 15 H 3.858582 2.134031 3.097332 1.081135 0.000000 16 H 4.289169 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000051 2.2803269 1.6761949 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 134.7777941870 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721693710875E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540928 -0.000126857 -0.000018350 2 1 -0.000010901 0.000084720 -0.000198818 3 1 -0.000081382 0.000083925 0.000195069 4 6 -0.000541142 0.000125792 -0.000018355 5 1 -0.000081221 -0.000084095 0.000195075 6 1 -0.000010738 -0.000084732 -0.000198815 7 6 0.000198747 -0.000013189 -0.000056347 8 1 0.000009071 0.000002167 -0.000023182 9 1 0.000017638 -0.000001026 -0.000002558 10 6 0.000367987 0.000010569 0.000079407 11 1 0.000039762 -0.000002321 0.000024775 12 6 0.000368055 -0.000009895 0.000079492 13 1 0.000039766 0.000002404 0.000024824 14 6 0.000198595 0.000013626 -0.000056427 15 1 0.000009062 -0.000002153 -0.000023235 16 1 0.000017630 0.000001065 -0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541142 RMS 0.000157505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169532214 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36025 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108221 -0.665712 -0.430372 2 1 0 -2.624620 -1.264324 0.307599 3 1 0 -1.583001 -1.259875 -1.167201 4 6 0 -2.109494 0.661791 -0.430366 5 1 0 -1.585414 1.256967 -1.167188 6 1 0 -2.627039 1.259404 0.307613 7 6 0 0.796326 1.506075 0.658151 8 1 0 0.224665 1.117337 1.489425 9 1 0 0.819756 2.585318 0.625248 10 6 0 1.410235 0.735456 -0.243452 11 1 0 1.971695 1.186779 -1.067324 12 6 0 1.411682 -0.732772 -0.243491 13 1 0 1.974091 -1.182944 -1.067346 14 6 0 0.799220 -1.504648 0.658022 15 1 0 0.226729 -1.117081 1.489271 16 1 0 0.824778 -2.583840 0.625062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805554 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516843 1.082498 0.000000 6 H 2.125998 2.523729 3.100300 1.081483 1.805554 7 C 3.786547 4.415979 4.079655 3.215815 3.011080 8 H 3.508168 3.897108 3.997055 3.056372 3.217681 9 H 4.500731 5.175362 4.875615 3.659888 3.280577 10 C 3.791800 4.536831 3.714044 3.525458 3.177920 11 H 4.525831 5.387433 4.316475 4.163824 3.559203 12 C 3.525498 4.108282 3.177924 3.791887 3.714143 13 H 4.163957 4.800546 3.559325 4.525976 4.316620 14 C 3.215840 3.450106 3.011034 3.786642 4.079753 15 H 3.056265 3.090020 3.217508 3.508180 3.997092 16 H 3.660005 3.706785 3.280623 4.500889 4.875755 6 7 8 9 10 6 H 0.000000 7 C 3.450094 0.000000 8 H 3.090158 1.081170 0.000000 9 H 3.706661 1.079999 1.804412 0.000000 10 C 4.108257 1.335525 2.134074 2.127274 0.000000 11 H 4.800425 2.112039 3.097403 2.479451 1.094393 12 C 4.536931 2.490795 2.799091 3.480633 1.468229 13 H 5.387576 3.405186 3.858609 4.289191 2.162636 14 C 4.416109 3.010724 2.810008 4.090148 2.490795 15 H 3.897177 2.810008 2.234419 3.847853 2.799091 16 H 5.175552 4.090148 3.847853 5.169161 3.480633 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 H 2.369724 1.094393 0.000000 14 C 3.405187 1.335525 2.112039 0.000000 15 H 3.858608 2.134074 3.097403 1.081170 0.000000 16 H 4.289191 2.127274 2.479451 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082207 2.2480283 1.6573228 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 134.5853550827 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720831033074E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474856 -0.000172432 0.000003194 2 1 0.000036125 0.000116080 -0.000255125 3 1 -0.000117073 0.000114610 0.000254384 4 6 -0.000475158 0.000171496 0.000003192 5 1 -0.000116853 -0.000114850 0.000254391 6 1 0.000036347 -0.000115999 -0.000255120 7 6 0.000160972 -0.000018412 -0.000077260 8 1 0.000007211 0.000002927 -0.000028927 9 1 0.000014057 -0.000001340 -0.000004048 10 6 0.000337603 0.000015442 0.000079114 11 1 0.000035924 -0.000003219 0.000028648 12 6 0.000337705 -0.000014844 0.000079229 13 1 0.000035928 0.000003300 0.000028720 14 6 0.000160811 0.000018788 -0.000077354 15 1 0.000007203 -0.000002920 -0.000029001 16 1 0.000014054 0.000001372 -0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475158 RMS 0.000155803 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248249389 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62137 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124877 -0.665721 -0.430025 2 1 0 -2.671686 -1.264385 0.285886 3 1 0 -1.569366 -1.259733 -1.144752 4 6 0 -2.126148 0.661767 -0.430018 5 1 0 -1.571777 1.256850 -1.144739 6 1 0 -2.674102 1.259375 0.285899 7 6 0 0.801435 1.506043 0.655550 8 1 0 0.222699 1.117303 1.481965 9 1 0 0.825454 2.585299 0.623141 10 6 0 1.422648 0.735470 -0.241059 11 1 0 1.991078 1.186798 -1.060157 12 6 0 1.424099 -0.732763 -0.241095 13 1 0 1.993494 -1.182927 -1.060162 14 6 0 0.804323 -1.504605 0.655418 15 1 0 0.224741 -1.117049 1.481796 16 1 0 0.830476 -2.583810 0.622958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806060 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516585 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081631 1.806060 7 C 3.802412 4.458081 4.063411 3.234502 2.989193 8 H 3.513687 3.934527 3.970069 3.062724 3.184210 9 H 4.514725 5.211889 4.862601 3.677102 3.261425 10 C 3.818898 4.587010 3.708052 3.554588 3.170971 11 H 4.557409 5.437048 4.320814 4.198128 3.564546 12 C 3.554634 4.163626 3.170982 3.818987 3.708154 13 H 4.198280 4.856169 3.564692 4.557569 4.320975 14 C 3.234522 3.503841 2.989143 3.802500 4.063502 15 H 3.062591 3.137068 3.184013 3.513674 3.970083 16 H 3.677221 3.757611 3.261476 4.514882 4.862740 6 7 8 9 10 6 H 0.000000 7 C 3.503833 0.000000 8 H 3.137231 1.081210 0.000000 9 H 3.757486 1.080010 1.804412 0.000000 10 C 4.163595 1.335514 2.134124 2.127287 0.000000 11 H 4.856031 2.112065 3.097478 2.479511 1.094408 12 C 4.587111 2.490770 2.799114 3.480635 1.468234 13 H 5.437203 3.405177 3.858650 4.289214 2.162647 14 C 4.458203 3.010649 2.809959 4.090086 2.490770 15 H 3.934571 2.809959 2.234353 3.847795 2.799114 16 H 5.212077 4.090086 3.847795 5.169112 3.480635 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094408 0.000000 14 C 3.405177 1.335514 2.112065 0.000000 15 H 3.858650 2.134124 3.097479 1.081210 0.000000 16 H 4.289214 2.127287 2.479511 1.080010 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178460 2.2184928 1.6396467 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 134.4140641770 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720016250355E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000423855 -0.000219697 0.000019863 2 1 0.000089582 0.000148623 -0.000310173 3 1 -0.000161882 0.000146368 0.000311411 4 6 -0.000424244 0.000218863 0.000019863 5 1 -0.000161604 -0.000146697 0.000311422 6 1 0.000089864 -0.000148436 -0.000310165 7 6 0.000133487 -0.000023225 -0.000093740 8 1 0.000006392 0.000003563 -0.000033581 9 1 0.000011389 -0.000001617 -0.000005181 10 6 0.000312494 0.000019857 0.000079363 11 1 0.000032326 -0.000004011 0.000031999 12 6 0.000312631 -0.000019339 0.000079525 13 1 0.000032318 0.000004097 0.000032107 14 6 0.000133315 0.000023572 -0.000093857 15 1 0.000006401 -0.000003568 -0.000033691 16 1 0.000011385 0.000001648 -0.000005167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424244 RMS 0.000162556 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333071479 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88253 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140535 -0.665729 -0.429159 2 1 0 -2.719469 -1.264454 0.261185 3 1 0 -1.553021 -1.259566 -1.118311 4 6 0 -2.141805 0.661744 -0.429151 5 1 0 -1.555429 1.256713 -1.118297 6 1 0 -2.721884 1.259352 0.261200 7 6 0 0.805769 1.506022 0.652453 8 1 0 0.219562 1.117290 1.473644 9 1 0 0.830353 2.585293 0.620522 10 6 0 1.434819 0.735485 -0.238691 11 1 0 2.010660 1.186815 -1.052614 12 6 0 1.436276 -0.732754 -0.238721 13 1 0 2.013102 -1.182907 -1.052599 14 6 0 0.808651 -1.504575 0.652318 15 1 0 0.221578 -1.117040 1.473456 16 1 0 0.835378 -2.583794 0.620343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806554 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516280 1.082935 0.000000 6 H 2.126146 2.523807 3.100684 1.081763 1.806554 7 C 3.816686 4.500659 4.043263 3.251287 2.961920 8 H 3.517083 3.972488 3.938239 3.066628 3.144549 9 H 4.527377 5.248896 4.846334 3.692638 3.237371 10 C 3.844845 4.637644 3.698804 3.582451 3.160217 11 H 4.588359 5.487159 4.323068 4.231711 3.567379 12 C 3.582504 4.219339 3.160238 3.844938 3.698909 13 H 4.231885 4.912220 3.567552 4.588538 4.323248 14 C 3.251301 3.557847 2.961867 3.816767 4.043348 15 H 3.066464 3.184508 3.144324 3.517040 3.938228 16 H 3.692761 3.808752 3.237429 4.527535 4.846475 6 7 8 9 10 6 H 0.000000 7 C 3.557845 0.000000 8 H 3.184698 1.081252 0.000000 9 H 3.808624 1.080023 1.804416 0.000000 10 C 4.219302 1.335504 2.134178 2.127303 0.000000 11 H 4.912061 2.112087 3.097555 2.479567 1.094423 12 C 4.637747 2.490753 2.799152 3.480643 1.468240 13 H 5.487330 3.405172 3.858704 4.289238 2.162657 14 C 4.500772 3.010598 2.809943 4.090049 2.490753 15 H 3.972502 2.809943 2.234331 3.847775 2.799152 16 H 5.249082 4.090049 3.847775 5.169089 3.480643 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369723 1.094424 0.000000 14 C 3.405172 1.335504 2.112087 0.000000 15 H 3.858704 2.134178 3.097556 1.081252 0.000000 16 H 4.289238 2.127303 2.479567 1.080023 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286622 2.1914074 1.6230713 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 134.2620057309 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719231692301E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.000385694 -0.000261628 0.000031700 2 1 0.000144115 0.000177594 -0.000354367 3 1 -0.000209987 0.000174440 0.000356513 4 6 -0.000386156 0.000260870 0.000031705 5 1 -0.000209658 -0.000174866 0.000356529 6 1 0.000144449 -0.000177298 -0.000354355 7 6 0.000114739 -0.000026773 -0.000104967 8 1 0.000006199 0.000003982 -0.000036574 9 1 0.000009523 -0.000001801 -0.000005964 10 6 0.000291823 0.000023133 0.000079330 11 1 0.000029188 -0.000004574 0.000034271 12 6 0.000291994 -0.000022680 0.000079536 13 1 0.000029174 0.000004663 0.000034410 14 6 0.000114555 0.000027104 -0.000105106 15 1 0.000006215 -0.000003994 -0.000036715 16 1 0.000009521 0.000001830 -0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386156 RMS 0.000172992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420111537 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140145 -0.665729 -0.429095 2 1 0 -2.720042 -1.264445 0.259238 3 1 0 -1.551670 -1.259544 -1.116250 4 6 0 -2.141415 0.661745 -0.429088 5 1 0 -1.554078 1.256693 -1.116235 6 1 0 -2.722456 1.259343 0.259252 7 6 0 0.805719 1.506020 0.652506 8 1 0 0.219844 1.117288 1.473885 9 1 0 0.830275 2.585292 0.620563 10 6 0 1.434453 0.735485 -0.238816 11 1 0 2.009988 1.186817 -1.052906 12 6 0 1.435910 -0.732755 -0.238846 13 1 0 2.012429 -1.182910 -1.052891 14 6 0 0.808601 -1.504573 0.652370 15 1 0 0.221861 -1.117038 1.473697 16 1 0 0.835300 -2.583792 0.620384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516238 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804738 7 C 3.816342 4.501236 4.041550 3.250883 2.959603 8 H 3.517105 3.973783 3.936545 3.066654 3.142444 9 H 4.527064 5.249360 4.844888 3.692254 3.235241 10 C 3.844133 4.637629 3.696886 3.581686 3.157981 11 H 4.587447 5.486673 4.321354 4.230720 3.565314 12 C 3.581739 4.219326 3.158002 3.844226 3.696991 13 H 4.230894 4.911680 3.565486 4.587625 4.321533 14 C 3.250897 3.558586 2.959550 3.816423 4.041635 15 H 3.066491 3.186131 3.142220 3.517063 3.936535 16 H 3.692377 3.809404 3.235299 4.527222 4.845029 6 7 8 9 10 6 H 0.000000 7 C 3.558584 0.000000 8 H 3.186321 1.081215 0.000000 9 H 3.809276 1.080024 1.804389 0.000000 10 C 4.219288 1.335472 2.134102 2.127286 0.000000 11 H 4.911522 2.112009 3.097437 2.479506 1.094387 12 C 4.637732 2.490735 2.799093 3.480634 1.468241 13 H 5.486844 3.405124 3.858609 4.289205 2.162641 14 C 4.501348 3.010594 2.809924 4.090045 2.490735 15 H 3.973797 2.809924 2.234326 3.847759 2.799093 16 H 5.249546 4.090045 3.847758 5.169086 3.480634 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 H 2.369728 1.094387 0.000000 14 C 3.405124 1.335472 2.112009 0.000000 15 H 3.858609 2.134102 3.097437 1.081215 0.000000 16 H 4.289205 2.127286 2.479506 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288683 2.1921840 1.6234667 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 134.2733110521 Hartrees. Integral buffers will 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: "chk.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) = 0.719216847488E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389124 -0.000000702 0.000027713 2 1 -0.000103256 0.000000260 -0.000059045 3 1 0.000037602 0.000000804 0.000063628 4 6 -0.000389096 -0.000000063 0.000027730 5 1 0.000037608 -0.000000735 0.000063632 6 1 -0.000103250 -0.000000458 -0.000059042 7 6 0.000104008 -0.000000424 -0.000083677 8 1 -0.000007297 0.000000015 -0.000018437 9 1 0.000009895 -0.000000002 -0.000006039 10 6 0.000306430 0.000000420 0.000059462 11 1 0.000041715 0.000000019 0.000016349 12 6 0.000306600 0.000000165 0.000059611 13 1 0.000041776 0.000000059 0.000016399 14 6 0.000103843 0.000000645 -0.000083771 15 1 -0.000007359 -0.000000025 -0.000018483 16 1 0.000009904 0.000000023 -0.000006029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389124 RMS 0.000109855 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 = 0.0007625919 Magnitude of analytic gradient = 0.0007610950 Magnitude of difference = 0.0000048450 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692932861 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14373 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155451 -0.665736 -0.427932 2 1 0 -2.766988 -1.264529 0.233769 3 1 0 -1.535470 -1.259382 -1.088482 4 6 0 -2.156720 0.661722 -0.427923 5 1 0 -1.537875 1.256561 -1.088466 6 1 0 -2.769400 1.259336 0.233786 7 6 0 0.809603 1.506011 0.649034 8 1 0 0.215798 1.117299 1.464813 9 1 0 0.834719 2.585297 0.617552 10 6 0 1.446732 0.735499 -0.236361 11 1 0 2.030159 1.186829 -1.044884 12 6 0 1.448196 -0.732746 -0.236384 13 1 0 2.032634 -1.182886 -1.044842 14 6 0 0.812478 -1.504556 0.648894 15 1 0 0.217782 -1.117055 1.464600 16 1 0 0.839749 -2.583789 0.617379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806934 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.124367 3.100794 2.515945 1.083107 0.000000 6 H 2.126195 2.523867 3.100794 1.081840 1.806934 7 C 3.829868 4.543164 4.020663 3.266762 2.931174 8 H 3.519164 4.010683 3.903187 3.069013 3.100644 9 H 4.539094 5.285901 4.828034 3.707003 3.210177 10 C 3.869869 4.687917 3.687708 3.609295 3.147295 11 H 4.618654 5.536852 4.324299 4.264545 3.568982 12 C 3.609357 4.274531 3.147329 3.869968 3.687819 13 H 4.264748 4.967683 3.569190 4.618859 4.324504 14 C 3.266769 3.611442 2.931117 3.829939 4.020740 15 H 3.068811 3.231956 3.100384 3.519084 3.903144 16 H 3.707132 3.859553 3.210246 4.539254 4.828177 6 7 8 9 10 6 H 0.000000 7 C 3.611445 0.000000 8 H 3.232183 1.081294 0.000000 9 H 3.859420 1.080037 1.804421 0.000000 10 C 4.274484 1.335495 2.134236 2.127318 0.000000 11 H 4.967497 2.112106 3.097631 2.479613 1.094438 12 C 4.688024 2.490743 2.799204 3.480657 1.468246 13 H 5.537045 3.405170 3.858770 4.289261 2.162666 14 C 4.543266 3.010569 2.809960 4.090034 2.490743 15 H 4.010660 2.809960 2.234354 3.847793 2.799204 16 H 5.286087 4.090034 3.847793 5.169089 3.480657 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 H 2.369716 1.094439 0.000000 14 C 3.405171 1.335495 2.112106 0.000000 15 H 3.858770 2.134236 3.097632 1.081295 0.000000 16 H 4.289261 2.127318 2.479614 1.080037 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403603 2.1661677 1.6073442 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 134.1248054194 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718468483349E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000358147 -0.000285703 0.000038531 2 1 0.000186262 0.000194356 -0.000372719 3 1 -0.000247326 0.000190258 0.000374799 4 6 -0.000358642 0.000285000 0.000038547 5 1 -0.000246972 -0.000190765 0.000374826 6 1 0.000186624 -0.000193972 -0.000372700 7 6 0.000103625 -0.000029007 -0.000110552 8 1 0.000006547 0.000004188 -0.000037844 9 1 0.000008355 -0.000001902 -0.000006390 10 6 0.000274181 0.000025261 0.000078721 11 1 0.000026383 -0.000004902 0.000035360 12 6 0.000274389 -0.000024874 0.000078984 13 1 0.000026359 0.000004998 0.000035541 14 6 0.000103431 0.000029341 -0.000110718 15 1 0.000006578 -0.000004209 -0.000038023 16 1 0.000008354 0.000001932 -0.000006364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374826 RMS 0.000179126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462181238 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154997 -0.665736 -0.427860 2 1 0 -2.767480 -1.264518 0.231594 3 1 0 -1.534077 -1.259358 -1.086186 4 6 0 -2.156266 0.661723 -0.427851 5 1 0 -1.536482 1.256540 -1.086170 6 1 0 -2.769892 1.259325 0.231611 7 6 0 0.809558 1.506009 0.649110 8 1 0 0.216161 1.117297 1.465133 9 1 0 0.834644 2.585296 0.617613 10 6 0 1.446292 0.735500 -0.236519 11 1 0 2.029339 1.186831 -1.045262 12 6 0 1.447756 -0.732747 -0.236543 13 1 0 2.031812 -1.182889 -1.045221 14 6 0 0.812434 -1.504554 0.648970 15 1 0 0.218146 -1.117052 1.464922 16 1 0 0.839674 -2.583788 0.617440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515899 1.082277 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804953 7 C 3.829482 4.543715 4.018847 3.266310 2.928709 8 H 3.519236 4.012079 3.901417 3.069096 3.098434 9 H 4.538743 5.286339 4.826504 3.706572 3.207914 10 C 3.869025 4.687758 3.685646 3.608389 3.144889 11 H 4.617561 5.536150 4.322436 4.263359 3.566737 12 C 3.608451 4.274359 3.144922 3.869124 3.685756 13 H 4.263561 4.966903 3.566944 4.617764 4.322639 14 C 3.266317 3.612147 2.928652 3.829554 4.018924 15 H 3.068895 3.233699 3.098175 3.519157 3.901375 16 H 3.706701 3.860170 3.207982 4.538902 4.826647 6 7 8 9 10 6 H 0.000000 7 C 3.612150 0.000000 8 H 3.233924 1.081255 0.000000 9 H 3.860037 1.080038 1.804393 0.000000 10 C 4.274312 1.335460 2.134154 2.127299 0.000000 11 H 4.966718 2.112021 3.097504 2.479547 1.094399 12 C 4.687865 2.490724 2.799141 3.480647 1.468248 13 H 5.536341 3.405119 3.858668 4.289225 2.162648 14 C 4.543817 3.010564 2.809940 4.090030 2.490724 15 H 4.012057 2.809941 2.234350 3.847776 2.799141 16 H 5.286525 4.090030 3.847776 5.169086 3.480647 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 H 2.369722 1.094399 0.000000 14 C 3.405119 1.335460 2.112021 0.000000 15 H 3.858668 2.134154 3.097504 1.081255 0.000000 16 H 4.289225 2.127299 2.479547 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405424 2.1670489 1.6078036 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 134.1373944439 Hartrees. Integral buffers will 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: "chk.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) = 0.718450990181E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 -0.000361932 -0.000000872 0.000033280 2 1 -0.000098785 0.000000406 -0.000063318 3 1 0.000037662 0.000000961 0.000068695 4 6 -0.000361896 0.000000161 0.000033313 5 1 0.000037670 -0.000000891 0.000068701 6 1 -0.000098778 -0.000000596 -0.000063311 7 6 0.000091483 -0.000000197 -0.000086842 8 1 -0.000007857 0.000000068 -0.000018595 9 1 0.000008726 0.000000018 -0.000006405 10 6 0.000290644 0.000000447 0.000056989 11 1 0.000040008 0.000000009 0.000016123 12 6 0.000290857 0.000000105 0.000057175 13 1 0.000040083 0.000000066 0.000016186 14 6 0.000091305 0.000000395 -0.000086950 15 1 -0.000007930 -0.000000079 -0.000018652 16 1 0.000008739 0.000000000 -0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361932 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 = 0.0007206599 Magnitude of analytic gradient = 0.0007184509 Magnitude of difference = 0.0000063869 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765732654 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40497 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169938 -0.665743 -0.426531 2 1 0 -2.813615 -1.264605 0.203983 3 1 0 -1.517972 -1.259190 -1.056000 4 6 0 -2.171205 0.661701 -0.426521 5 1 0 -1.520373 1.256401 -1.055980 6 1 0 -2.816024 1.259323 0.204004 7 6 0 0.813212 1.506010 0.645466 8 1 0 0.211905 1.117330 1.455802 9 1 0 0.838819 2.585312 0.614396 10 6 0 1.458424 0.735514 -0.234055 11 1 0 2.049392 1.186843 -1.037103 12 6 0 1.459898 -0.732739 -0.234070 13 1 0 2.051907 -1.182863 -1.037027 14 6 0 0.816079 -1.504547 0.645322 15 1 0 0.213850 -1.117091 1.455559 16 1 0 0.843856 -2.583795 0.614232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807285 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515591 1.083268 0.000000 6 H 2.126236 2.523929 3.100880 1.081899 1.807285 7 C 3.842509 4.585313 3.996965 3.281579 2.898765 8 H 3.520753 4.049005 3.866454 3.070823 3.054369 9 H 4.550331 5.322648 4.808834 3.720757 3.181501 10 C 3.894301 4.737370 3.676053 3.635477 3.133705 11 H 4.648399 5.585582 4.325449 4.296745 3.570492 12 C 3.635552 4.328705 3.133756 3.894407 3.676170 13 H 4.296986 5.021961 3.570745 4.648635 4.325685 14 C 3.281579 3.664292 2.898705 3.842570 3.997032 15 H 3.070574 3.279291 3.054067 3.520627 3.866370 16 H 3.720896 3.909688 3.181585 4.550495 4.808980 6 7 8 9 10 6 H 0.000000 7 C 3.664301 0.000000 8 H 3.279561 1.081335 0.000000 9 H 3.909546 1.080053 1.804426 0.000000 10 C 4.328646 1.335485 2.134293 2.127330 0.000000 11 H 5.021740 2.112119 3.097702 2.479647 1.094452 12 C 4.737482 2.490740 2.799269 3.480675 1.468254 13 H 5.585802 3.405171 3.858846 4.289281 2.162674 14 C 4.585402 3.010558 2.810007 4.090039 2.490740 15 H 4.048935 2.810008 2.234422 3.847848 2.799269 16 H 5.322834 4.090039 3.847847 5.169109 3.480675 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 H 2.369708 1.094453 0.000000 14 C 3.405171 1.335485 2.112120 0.000000 15 H 3.858846 2.134294 3.097703 1.081335 0.000000 16 H 4.289281 2.127330 2.479648 1.080053 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526077 2.1421072 1.5921698 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 133.9969335374 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717728812766E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339208 -0.000303536 0.000040318 2 1 0.000226499 0.000207027 -0.000379821 3 1 -0.000284012 0.000201811 0.000380851 4 6 -0.000339709 0.000302873 0.000040347 5 1 -0.000283646 -0.000202405 0.000380895 6 1 0.000226877 -0.000206550 -0.000379790 7 6 0.000098830 -0.000029224 -0.000109647 8 1 0.000007078 0.000004101 -0.000036922 9 1 0.000007796 -0.000001865 -0.000006432 10 6 0.000258764 0.000025614 0.000076727 11 1 0.000024103 -0.000004891 0.000034791 12 6 0.000259011 -0.000025292 0.000077053 13 1 0.000024070 0.000004995 0.000035016 14 6 0.000098627 0.000029576 -0.000109841 15 1 0.000007121 -0.000004132 -0.000037143 16 1 0.000007798 0.000001896 -0.000006400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380895 RMS 0.000184082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511727771 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169430 -0.665743 -0.426456 2 1 0 -2.814030 -1.264593 0.201586 3 1 0 -1.516558 -1.259166 -1.053486 4 6 0 -2.170697 0.661702 -0.426445 5 1 0 -1.518959 1.256380 -1.053466 6 1 0 -2.816438 1.259310 0.201607 7 6 0 0.813171 1.506008 0.645565 8 1 0 0.212333 1.117329 1.456197 9 1 0 0.838745 2.585311 0.614476 10 6 0 1.457923 0.735515 -0.234241 11 1 0 2.048454 1.186845 -1.037556 12 6 0 1.459397 -0.732740 -0.234257 13 1 0 2.050967 -1.182867 -1.037482 14 6 0 0.816038 -1.504545 0.645421 15 1 0 0.214279 -1.117090 1.455955 16 1 0 0.843781 -2.583794 0.614311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805178 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515546 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805178 7 C 3.842088 4.585840 3.995071 3.281086 2.896178 8 H 3.520870 4.050490 3.864621 3.070956 3.052066 9 H 4.549947 5.323063 4.807240 3.720287 3.179128 10 C 3.893348 4.737083 3.673887 3.634457 3.131174 11 H 4.647157 5.584690 4.323486 4.295401 3.568125 12 C 3.634531 4.328395 3.131225 3.893455 3.674004 13 H 4.295640 5.020972 3.568376 4.647392 4.323719 14 C 3.281087 3.664964 2.896118 3.842150 3.995138 15 H 3.070709 3.281136 3.051766 3.520745 3.864539 16 H 3.720425 3.910271 3.179212 4.550110 4.807385 6 7 8 9 10 6 H 0.000000 7 C 3.664972 0.000000 8 H 3.281404 1.081296 0.000000 9 H 3.910129 1.080054 1.804399 0.000000 10 C 4.328336 1.335449 2.134211 2.127311 0.000000 11 H 5.020752 2.112034 3.097575 2.479580 1.094413 12 C 4.737194 2.490720 2.799207 3.480664 1.468256 13 H 5.584908 3.405119 3.858744 4.289244 2.162657 14 C 4.585930 3.010554 2.809990 4.090036 2.490721 15 H 4.050422 2.809990 2.234420 3.847833 2.799207 16 H 5.323249 4.090036 3.847832 5.169108 3.480664 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369713 1.094413 0.000000 14 C 3.405119 1.335449 2.112034 0.000000 15 H 3.858744 2.134211 3.097576 1.081296 0.000000 16 H 4.289244 2.127311 2.479579 1.080054 1.804400 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): 4.0527616 2.1430681 1.5926796 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 134.0104942117 Hartrees. Integral buffers will 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: "chk.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) = 0.717709249174E-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 -0.000343227 -0.000001086 0.000033654 2 1 -0.000092359 0.000000590 -0.000065773 3 1 0.000034330 0.000001109 0.000071052 4 6 -0.000343176 0.000000413 0.000033713 5 1 0.000034341 -0.000001046 0.000071062 6 1 -0.000092350 -0.000000767 -0.000065763 7 6 0.000086498 -0.000000007 -0.000084975 8 1 -0.000007292 0.000000119 -0.000017955 9 1 0.000008170 0.000000035 -0.000006374 10 6 0.000275906 0.000000475 0.000054723 11 1 0.000037893 0.000000000 0.000015540 12 6 0.000276171 0.000000047 0.000054954 13 1 0.000037984 0.000000071 0.000015616 14 6 0.000086302 0.000000194 -0.000085097 15 1 -0.000007378 -0.000000129 -0.000018023 16 1 0.000008187 -0.000000018 -0.000006355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343227 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 = 0.0006871123 Magnitude of analytic gradient = 0.0006842146 Magnitude of difference = 0.0000079457 Angle between gradients (degrees)= 0.6182 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822084240 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66618 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184410 -0.665750 -0.425156 2 1 0 -2.858762 -1.264678 0.172396 3 1 0 -1.501956 -1.259001 -1.021838 4 6 0 -2.185674 0.661680 -0.425142 5 1 0 -1.504351 1.256242 -1.021811 6 1 0 -2.861166 1.259309 0.172423 7 6 0 0.816911 1.506016 0.641928 8 1 0 0.208390 1.117383 1.446932 9 1 0 0.842957 2.585336 0.611219 10 6 0 1.470004 0.735530 -0.231750 11 1 0 2.068277 1.186856 -1.029390 12 6 0 1.471491 -0.732733 -0.231754 13 1 0 2.070844 -1.182842 -1.029271 14 6 0 0.819770 -1.504545 0.641778 15 1 0 0.210286 -1.117149 1.446651 16 1 0 0.848004 -2.583809 0.611066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124272 3.100903 2.515244 1.083383 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807527 7 C 3.855277 4.626855 3.973737 3.296522 2.866823 8 H 3.522750 4.087307 3.829792 3.073088 3.007899 9 H 4.561642 5.358908 4.790033 3.734582 3.153273 10 C 3.918639 4.785643 3.665370 3.661534 3.121237 11 H 4.677883 5.632941 4.327682 4.328628 3.573309 12 C 3.661625 4.381484 3.121310 3.918755 3.665494 13 H 4.328917 5.074615 3.573619 4.678159 4.327956 14 C 3.296516 3.716107 2.866761 3.855326 3.973790 15 H 3.072782 3.326342 3.007546 3.522565 3.829657 16 H 3.734734 3.958871 3.153380 4.561812 4.790183 6 7 8 9 10 6 H 0.000000 7 C 3.716121 0.000000 8 H 3.326664 1.081372 0.000000 9 H 3.958714 1.080070 1.804432 0.000000 10 C 4.381408 1.335475 2.134351 2.127337 0.000000 11 H 5.074348 2.112127 3.097769 2.479667 1.094465 12 C 4.785761 2.490741 2.799346 3.480695 1.468264 13 H 5.633195 3.405174 3.858931 4.289298 2.162683 14 C 4.626929 3.010563 2.810083 4.090061 2.490742 15 H 4.087179 2.810084 2.234533 3.847936 2.799346 16 H 5.359096 4.090060 3.847935 5.169147 3.480695 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 H 2.369699 1.094466 0.000000 14 C 3.405174 1.335475 2.112128 0.000000 15 H 3.858931 2.134352 3.097770 1.081372 0.000000 16 H 4.289298 2.127337 2.479668 1.080070 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650345 2.1184323 1.5771765 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 133.8718079101 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717018867161E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326294 -0.000305947 0.000037170 2 1 0.000252691 0.000209172 -0.000366485 3 1 -0.000307354 0.000202905 0.000365916 4 6 -0.000326761 0.000305311 0.000037217 5 1 -0.000307004 -0.000203568 0.000365981 6 1 0.000253057 -0.000208622 -0.000366434 7 6 0.000099182 -0.000027984 -0.000102716 8 1 0.000007861 0.000003803 -0.000034257 9 1 0.000007723 -0.000001748 -0.000006100 10 6 0.000243987 0.000024652 0.000073418 11 1 0.000022030 -0.000004629 0.000032861 12 6 0.000244276 -0.000024396 0.000073819 13 1 0.000021988 0.000004744 0.000033136 14 6 0.000098972 0.000028367 -0.000102941 15 1 0.000007917 -0.000003843 -0.000034525 16 1 0.000007727 0.000001782 -0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366485 RMS 0.000182874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553034133 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183865 -0.665751 -0.425071 2 1 0 -2.859123 -1.264665 0.169828 3 1 0 -1.500528 -1.258980 -1.019147 4 6 0 -2.185129 0.661681 -0.425057 5 1 0 -1.502923 1.256223 -1.019119 6 1 0 -2.861527 1.259295 0.169855 7 6 0 0.816868 1.506015 0.642039 8 1 0 0.208851 1.117384 1.447375 9 1 0 0.842879 2.585336 0.611307 10 6 0 1.469466 0.735530 -0.231958 11 1 0 2.067269 1.186858 -1.029897 12 6 0 1.470952 -0.732734 -0.231962 13 1 0 2.069833 -1.182845 -1.029781 14 6 0 0.819727 -1.504544 0.641889 15 1 0 0.210750 -1.117149 1.447096 16 1 0 0.847925 -2.583809 0.611153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515204 1.082496 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805402 7 C 3.854826 4.627371 3.971782 3.295995 2.864135 8 H 3.522884 4.088856 3.827899 3.073241 3.005502 9 H 4.561230 5.359312 4.788391 3.734077 3.150811 10 C 3.917615 4.785279 3.663140 3.660438 3.118627 11 H 4.676549 5.631931 4.325669 4.327186 3.570882 12 C 3.660528 4.381089 3.118699 3.917730 3.663263 13 H 4.327471 5.073496 3.571188 4.676823 4.325939 14 C 3.295989 3.716762 2.864074 3.854875 3.971837 15 H 3.072938 3.328257 3.005152 3.522702 3.827765 16 H 3.734228 3.959434 3.150917 4.561399 4.788541 6 7 8 9 10 6 H 0.000000 7 C 3.716775 0.000000 8 H 3.328576 1.081335 0.000000 9 H 3.959279 1.080071 1.804407 0.000000 10 C 4.381014 1.335440 2.134273 2.127319 0.000000 11 H 5.073232 2.112045 3.097648 2.479601 1.094428 12 C 4.785396 2.490723 2.799287 3.480684 1.468265 13 H 5.632183 3.405124 3.858835 4.289262 2.162667 14 C 4.627446 3.010560 2.810068 4.090059 2.490723 15 H 4.088731 2.810069 2.234534 3.847925 2.799287 16 H 5.359499 4.090059 3.847924 5.169147 3.480685 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 H 2.369704 1.094428 0.000000 14 C 3.405125 1.335440 2.112045 0.000000 15 H 3.858835 2.134273 3.097648 1.081336 0.000000 16 H 4.289263 2.127319 2.479601 1.080071 1.804408 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): 4.0651650 2.1194408 1.5777178 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 133.8858397506 Hartrees. Integral buffers will 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: "chk.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) = 0.716999142795E-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 -0.000330316 -0.000001325 0.000029307 2 1 -0.000084101 0.000000784 -0.000065666 3 1 0.000028201 0.000001225 0.000070065 4 6 -0.000330242 0.000000676 0.000029405 5 1 0.000028216 -0.000001174 0.000070082 6 1 -0.000084088 -0.000000946 -0.000065650 7 6 0.000087570 0.000000133 -0.000078203 8 1 -0.000005756 0.000000159 -0.000016515 9 1 0.000008101 0.000000047 -0.000005953 10 6 0.000260902 0.000000489 0.000052263 11 1 0.000035279 -0.000000004 0.000014544 12 6 0.000261226 0.000000002 0.000052548 13 1 0.000035388 0.000000070 0.000014637 14 6 0.000087352 0.000000058 -0.000078340 15 1 -0.000005858 -0.000000166 -0.000016598 16 1 0.000008125 -0.000000030 -0.000005928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330316 RMS 0.000094337 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 = 0.0006569123 Magnitude of analytic gradient = 0.0006535833 Magnitude of difference = 0.0000090756 Angle between gradients (degrees)= 0.7383 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856038802 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92733 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199241 -0.665758 -0.423979 2 1 0 -2.902085 -1.264744 0.139675 3 1 0 -1.488512 -1.258830 -0.987012 4 6 0 -2.200501 0.661658 -0.423960 5 1 0 -1.490899 1.256095 -0.986974 6 1 0 -2.904481 1.259291 0.139712 7 6 0 0.820992 1.506028 0.638587 8 1 0 0.205727 1.117455 1.438520 9 1 0 0.847414 2.585365 0.608179 10 6 0 1.481561 0.735547 -0.229439 11 1 0 2.086718 1.186870 -1.021886 12 6 0 1.483065 -0.732727 -0.229427 13 1 0 2.089351 -1.182822 -1.021712 14 6 0 0.823840 -1.504548 0.638430 15 1 0 0.207562 -1.117223 1.438191 16 1 0 0.852476 -2.583829 0.608040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100873 2.514926 1.083455 0.000000 6 H 2.126247 2.524036 3.100872 1.081887 1.807664 7 C 3.868787 4.667697 3.952319 3.312309 2.837209 8 H 3.525993 4.125574 3.794783 3.076771 2.963238 9 H 4.573539 5.394588 4.772737 3.749100 3.127168 10 C 3.943324 4.832573 3.656882 3.687937 3.111326 11 H 4.707352 5.678714 4.331851 4.360460 3.578456 12 C 3.688050 4.432699 3.111429 3.943453 3.657014 13 H 4.360810 5.125423 3.578839 4.707680 4.332172 14 C 3.312295 3.766800 2.837149 3.868819 3.952354 15 H 3.076394 3.373101 2.962825 3.525733 3.794579 16 H 3.749271 4.007004 3.127306 4.573716 4.772891 6 7 8 9 10 6 H 0.000000 7 C 3.766817 0.000000 8 H 3.373487 1.081404 0.000000 9 H 4.006826 1.080088 1.804436 0.000000 10 C 4.432601 1.335463 2.134407 2.127339 0.000000 11 H 5.125097 2.112130 3.097829 2.479672 1.094478 12 C 4.832698 2.490746 2.799431 3.480715 1.468275 13 H 5.679013 3.405179 3.859022 4.289311 2.162694 14 C 4.667752 3.010578 2.810179 4.090093 2.490746 15 H 4.125370 2.810180 2.234679 3.848050 2.799432 16 H 5.394778 4.090092 3.848049 5.169197 3.480715 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 H 2.369694 1.094478 0.000000 14 C 3.405179 1.335463 2.112131 0.000000 15 H 3.859022 2.134408 3.097831 1.081405 0.000000 16 H 4.289311 2.127339 2.479672 1.080088 1.804438 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): 4.0772552 2.0944729 1.5620528 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 133.7432514781 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716348580578E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316386 -0.000295230 0.000029908 2 1 0.000264232 0.000202243 -0.000337412 3 1 -0.000316337 0.000195208 0.000335182 4 6 -0.000316773 0.000294613 0.000029979 5 1 -0.000316031 -0.000195928 0.000335278 6 1 0.000264557 -0.000201632 -0.000337332 7 6 0.000102666 -0.000025342 -0.000090514 8 1 0.000008628 0.000003315 -0.000030092 9 1 0.000007973 -0.000001562 -0.000005438 10 6 0.000228868 0.000022394 0.000068470 11 1 0.000020163 -0.000004130 0.000029625 12 6 0.000229207 -0.000022211 0.000068960 13 1 0.000020112 0.000004259 0.000029961 14 6 0.000102444 0.000025770 -0.000090776 15 1 0.000008695 -0.000003365 -0.000030413 16 1 0.000007981 0.000001599 -0.000005387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337412 RMS 0.000175911 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580028791 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198685 -0.665758 -0.423882 2 1 0 -2.902405 -1.264730 0.137010 3 1 0 -1.487107 -1.258813 -0.984209 4 6 0 -2.199946 0.661659 -0.423863 5 1 0 -1.489494 1.256081 -0.984170 6 1 0 -2.904801 1.259277 0.137047 7 6 0 0.820942 1.506028 0.638696 8 1 0 0.206179 1.117457 1.438973 9 1 0 0.847328 2.585366 0.608260 10 6 0 1.481020 0.735547 -0.229656 11 1 0 2.085710 1.186872 -1.022412 12 6 0 1.482523 -0.732729 -0.229645 13 1 0 2.088340 -1.182825 -1.022240 14 6 0 0.823790 -1.504548 0.638539 15 1 0 0.208017 -1.117225 1.438646 16 1 0 0.852389 -2.583830 0.608121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099653 2.514895 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805611 7 C 3.868317 4.668200 3.950348 3.311760 2.834480 8 H 3.526111 4.127131 3.792847 3.076905 2.960767 9 H 4.573109 5.394980 4.771086 3.748574 3.124671 10 C 3.942284 4.832179 3.654668 3.686826 3.108729 11 H 4.706009 5.677667 4.329880 4.359009 3.576079 12 C 3.686937 4.432274 3.108832 3.942412 3.654799 13 H 4.359355 5.124266 3.576457 4.706333 4.330197 14 C 3.311747 3.767436 2.834421 3.868350 3.950385 15 H 3.076532 3.375017 2.960357 3.525855 3.792645 16 H 3.748744 4.007549 3.124808 4.573285 4.771239 6 7 8 9 10 6 H 0.000000 7 C 3.767452 0.000000 8 H 3.375399 1.081371 0.000000 9 H 4.007372 1.080090 1.804415 0.000000 10 C 4.432177 1.335432 2.134337 2.127322 0.000000 11 H 5.123943 2.112056 3.097721 2.479611 1.094444 12 C 4.832304 2.490730 2.799380 3.480705 1.468276 13 H 5.677963 3.405134 3.858937 4.289278 2.162679 14 C 4.668256 3.010577 2.810169 4.090094 2.490730 15 H 4.126931 2.810170 2.234683 3.848044 2.799380 16 H 5.395170 4.090093 3.848042 5.169199 3.480705 11 12 13 14 15 11 H 0.000000 12 C 2.162679 0.000000 13 H 2.369698 1.094444 0.000000 14 C 3.405135 1.335432 2.112056 0.000000 15 H 3.858937 2.134337 3.097721 1.081372 0.000000 16 H 4.289279 2.127322 2.479610 1.080090 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773754 2.0954817 1.5625971 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 133.7571757100 Hartrees. Integral buffers will 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: "chk.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) = 0.716330370556E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320158 -0.000001493 0.000021382 2 1 -0.000074659 0.000000922 -0.000062798 3 1 0.000020458 0.000001256 0.000065775 4 6 -0.000320059 0.000000863 0.000021529 5 1 0.000020478 -0.000001220 0.000065800 6 1 -0.000074641 -0.000001065 -0.000062775 7 6 0.000092594 0.000000211 -0.000067354 8 1 -0.000003535 0.000000179 -0.000014397 9 1 0.000008357 0.000000052 -0.000005197 10 6 0.000244606 0.000000476 0.000049227 11 1 0.000032175 -0.000000003 0.000013143 12 6 0.000245002 -0.000000018 0.000049581 13 1 0.000032307 0.000000062 0.000013257 14 6 0.000092344 -0.000000006 -0.000067511 15 1 -0.000003656 -0.000000182 -0.000014497 16 1 0.000008387 -0.000000034 -0.000005164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320158 RMS 0.000089953 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 = 0.0006264816 Magnitude of analytic gradient = 0.0006232105 Magnitude of difference = 0.0000093254 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872966054 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18840 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214719 -0.665767 -0.423149 2 1 0 -2.943361 -1.264798 0.106563 3 1 0 -1.478423 -1.258686 -0.952538 4 6 0 -2.215973 0.661636 -0.423121 5 1 0 -1.480798 1.255969 -0.952482 6 1 0 -2.945747 1.259267 0.106617 7 6 0 0.825688 1.506042 0.635592 8 1 0 0.204300 1.117538 1.430847 9 1 0 0.852417 2.585397 0.605418 10 6 0 1.493154 0.735563 -0.227124 11 1 0 2.104614 1.186887 -1.014734 12 6 0 1.494680 -0.732722 -0.227093 13 1 0 2.107335 -1.182806 -1.014485 14 6 0 0.828522 -1.504552 0.635427 15 1 0 0.206054 -1.117306 1.430453 16 1 0 0.857497 -2.583850 0.605301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807700 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.124124 3.100796 2.514656 1.083484 0.000000 6 H 2.126219 2.524066 3.100795 1.081829 1.807699 7 C 3.883524 4.707776 3.933803 3.329504 2.811475 8 H 3.531165 4.163775 3.762781 3.082655 2.922152 9 H 4.586429 5.429622 4.757837 3.764806 3.104565 10 C 3.968686 4.878059 3.651510 3.715038 3.105053 11 H 4.736975 5.722772 4.338530 4.392421 3.586617 12 C 3.715180 4.482259 3.105198 3.968830 3.651651 13 H 4.392853 5.174264 3.587095 4.737370 4.338913 14 C 3.329483 3.816317 2.811419 3.883535 3.933813 15 H 3.082186 3.419541 2.921661 3.530806 3.762484 16 H 3.765005 4.054030 3.104746 4.586617 4.757995 6 7 8 9 10 6 H 0.000000 7 C 3.816337 0.000000 8 H 3.420009 1.081429 0.000000 9 H 4.053821 1.080107 1.804438 0.000000 10 C 4.482130 1.335450 2.134460 2.127335 0.000000 11 H 5.173858 2.112129 3.097881 2.479662 1.094489 12 C 4.878194 2.490752 2.799520 3.480732 1.468287 13 H 5.723130 3.405184 3.859116 4.289319 2.162706 14 C 4.707805 3.010595 2.810285 4.090129 2.490752 15 H 4.163471 2.810286 2.234845 3.848179 2.799520 16 H 5.429815 4.090128 3.848177 5.169249 3.480732 11 12 13 14 15 11 H 0.000000 12 C 2.162706 0.000000 13 H 2.369695 1.094489 0.000000 14 C 3.405185 1.335451 2.112130 0.000000 15 H 3.859116 2.134461 3.097883 1.081430 0.000000 16 H 4.289320 2.127335 2.479662 1.080107 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889065 2.0697534 1.5465822 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 133.6063303341 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715726433462E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306058 -0.000273259 0.000020172 2 1 0.000260400 0.000187404 -0.000297278 3 1 -0.000309913 0.000180134 0.000293815 4 6 -0.000306327 0.000272658 0.000020282 5 1 -0.000309671 -0.000180892 0.000293945 6 1 0.000260663 -0.000186753 -0.000297166 7 6 0.000106833 -0.000021710 -0.000074884 8 1 0.000009180 0.000002716 -0.000025034 9 1 0.000008333 -0.000001337 -0.000004552 10 6 0.000212586 0.000019187 0.000061937 11 1 0.000018424 -0.000003472 0.000025458 12 6 0.000212994 -0.000019089 0.000062545 13 1 0.000018366 0.000003619 0.000025868 14 6 0.000106588 0.000022195 -0.000075197 15 1 0.000009259 -0.000002779 -0.000025424 16 1 0.000008344 0.000001379 -0.000004488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309913 RMS 0.000163765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587920498 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214178 -0.665767 -0.423040 2 1 0 -2.943659 -1.264785 0.103873 3 1 0 -1.477071 -1.258674 -0.949689 4 6 0 -2.215433 0.661637 -0.423012 5 1 0 -1.479446 1.255959 -0.949633 6 1 0 -2.946044 1.259253 0.103926 7 6 0 0.825627 1.506043 0.635686 8 1 0 0.204707 1.117543 1.431272 9 1 0 0.852322 2.585399 0.605483 10 6 0 1.492640 0.735563 -0.227339 11 1 0 2.103668 1.186887 -1.015244 12 6 0 1.494165 -0.732723 -0.227308 13 1 0 2.106384 -1.182809 -1.014998 14 6 0 0.828462 -1.504553 0.635521 15 1 0 0.206467 -1.117310 1.430882 16 1 0 0.857401 -2.583852 0.605364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123714 3.099668 2.514634 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081019 1.805799 7 C 3.883050 4.708273 3.931857 3.328950 2.808762 8 H 3.531242 4.165295 3.760819 3.082742 2.919630 9 H 4.585996 5.430009 4.756210 3.764277 3.102086 10 C 3.967685 4.877688 3.649378 3.713967 3.102550 11 H 4.735697 5.721768 4.336677 4.391043 3.584380 12 C 3.714108 4.481858 3.102693 3.967828 3.649517 13 H 4.391469 5.173155 3.584853 4.736088 4.337054 14 C 3.328930 3.816940 2.808707 3.883062 3.931867 15 H 3.082278 3.421402 2.919144 3.530889 3.760527 16 H 3.764475 4.054564 3.102266 4.586182 4.756367 6 7 8 9 10 6 H 0.000000 7 C 3.816959 0.000000 8 H 3.421866 1.081402 0.000000 9 H 4.054357 1.080108 1.804421 0.000000 10 C 4.481730 1.335424 2.134401 2.127320 0.000000 11 H 5.172753 2.112065 3.097790 2.479608 1.094460 12 C 4.877822 2.490739 2.799478 3.480724 1.468288 13 H 5.722123 3.405146 3.859045 4.289291 2.162693 14 C 4.708303 3.010597 2.810280 4.090132 2.490739 15 H 4.164996 2.810281 2.234854 3.848177 2.799478 16 H 5.430203 4.090131 3.848176 5.169254 3.480724 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369698 1.094461 0.000000 14 C 3.405147 1.335424 2.112065 0.000000 15 H 3.859045 2.134401 3.097790 1.081403 0.000000 16 H 4.289292 2.127320 2.479608 1.080108 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890293 2.0707174 1.5471025 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 133.6196141370 Hartrees. Integral buffers will 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: "chk.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) = 0.715710924550E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309475 -0.000001572 0.000011727 2 1 -0.000064934 0.000000983 -0.000057780 3 1 0.000012560 0.000001209 0.000059122 4 6 -0.000309340 0.000000957 0.000011938 5 1 0.000012586 -0.000001190 0.000059157 6 1 -0.000064910 -0.000001107 -0.000057747 7 6 0.000098848 0.000000215 -0.000054082 8 1 -0.000001031 0.000000178 -0.000011866 9 1 0.000008724 0.000000049 -0.000004227 10 6 0.000226397 0.000000437 0.000045373 11 1 0.000028695 0.000000003 0.000011433 12 6 0.000226886 -0.000000015 0.000045813 13 1 0.000028857 0.000000049 0.000011575 14 6 0.000098551 0.000000009 -0.000054263 15 1 -0.000001178 -0.000000175 -0.000011987 16 1 0.000008762 -0.000000030 -0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309475 RMS 0.000085246 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 = 0.0005933885 Magnitude of analytic gradient = 0.0005905995 Magnitude of difference = 0.0000087791 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869021430 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44941 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230961 -0.665777 -0.422756 2 1 0 -2.982561 -1.264842 0.073645 3 1 0 -1.471937 -1.258574 -0.919154 4 6 0 -2.232207 0.661614 -0.422715 5 1 0 -1.474294 1.255866 -0.919072 6 1 0 -2.984930 1.259235 0.073724 7 6 0 0.831127 1.506055 0.633054 8 1 0 0.204353 1.117626 1.424133 9 1 0 0.858092 2.585427 0.603049 10 6 0 1.504768 0.735580 -0.224832 11 1 0 2.121824 1.186906 -1.008079 12 6 0 1.506325 -0.732718 -0.224774 13 1 0 2.124663 -1.182795 -1.007729 14 6 0 0.833943 -1.504552 0.632878 15 1 0 0.206001 -1.117390 1.423654 16 1 0 0.863199 -2.583867 0.602961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126179 2.124049 0.000000 5 H 2.124049 3.100698 2.514441 1.083484 0.000000 6 H 2.126178 2.524079 3.100696 1.081755 1.807671 7 C 3.899740 4.747107 3.918753 3.348394 2.790457 8 H 3.538683 4.201951 3.734604 3.091216 2.885754 9 H 4.600527 5.464015 4.745785 3.781957 3.086196 10 C 3.994828 4.922083 3.649590 3.742942 3.102818 11 H 4.766736 5.765062 4.347803 4.424496 3.597880 12 C 3.743125 4.530155 3.103020 3.994992 3.649740 13 H 4.425038 5.221095 3.598488 4.767221 4.348266 14 C 3.348364 3.864699 2.790410 3.899721 3.918726 15 H 3.090625 3.465716 2.885161 3.538190 3.734179 16 H 3.782194 4.099984 3.086438 4.600728 4.745946 6 7 8 9 10 6 H 0.000000 7 C 3.864720 0.000000 8 H 3.466292 1.081448 0.000000 9 H 4.099730 1.080126 1.804438 0.000000 10 C 4.529982 1.335437 2.134508 2.127325 0.000000 11 H 5.220580 2.112125 3.097927 2.479640 1.094499 12 C 4.922230 2.490756 2.799606 3.480745 1.468299 13 H 5.765500 3.405190 3.859207 4.289325 2.162721 14 C 4.747100 3.010608 2.810389 4.090159 2.490756 15 H 4.201511 2.810390 2.235016 3.848307 2.799607 16 H 5.464213 4.090159 3.848305 5.169297 3.480745 11 12 13 14 15 11 H 0.000000 12 C 2.162721 0.000000 13 H 2.369703 1.094500 0.000000 14 C 3.405191 1.335437 2.112126 0.000000 15 H 3.859207 2.134509 3.097929 1.081449 0.000000 16 H 4.289325 2.127324 2.479640 1.080126 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997033 2.0441149 1.5307054 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 133.4585474202 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715157451259E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292548 -0.000245936 0.000010071 2 1 0.000246367 0.000168687 -0.000254129 3 1 -0.000293032 0.000161720 0.000250024 4 6 -0.000292662 0.000245351 0.000010229 5 1 -0.000292877 -0.000162513 0.000250197 6 1 0.000246545 -0.000167998 -0.000253975 7 6 0.000109369 -0.000017507 -0.000058085 8 1 0.000009340 0.000002083 -0.000019703 9 1 0.000008596 -0.000001091 -0.000003586 10 6 0.000194877 0.000015424 0.000054112 11 1 0.000016793 -0.000002737 0.000020809 12 6 0.000195378 -0.000015419 0.000054872 13 1 0.000016734 0.000002903 0.000021310 14 6 0.000109082 0.000018057 -0.000058466 15 1 0.000009425 -0.000002161 -0.000020176 16 1 0.000008613 0.000001137 -0.000003504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293032 RMS 0.000148966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573568630 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230459 -0.665777 -0.422640 2 1 0 -2.982836 -1.264830 0.071003 3 1 0 -1.470684 -1.258566 -0.916338 4 6 0 -2.231705 0.661615 -0.422599 5 1 0 -1.473041 1.255860 -0.916255 6 1 0 -2.985205 1.259224 0.071082 7 6 0 0.831059 1.506057 0.633129 8 1 0 0.204698 1.117632 1.424509 9 1 0 0.857992 2.585430 0.603093 10 6 0 1.504304 0.735580 -0.225033 11 1 0 2.120981 1.186906 -1.008546 12 6 0 1.505859 -0.732719 -0.224976 13 1 0 2.123814 -1.182797 -1.008200 14 6 0 0.833876 -1.504554 0.632953 15 1 0 0.206351 -1.117396 1.424033 16 1 0 0.863098 -2.583871 0.603004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.123682 3.099684 2.514427 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.899282 4.747588 3.916887 3.347860 2.787842 8 H 3.538715 4.203389 3.732665 3.091249 2.883243 9 H 4.600110 5.464393 4.744229 3.781447 3.083811 10 C 3.993908 4.921758 3.647612 3.741960 3.100494 11 H 4.765580 5.764147 4.346135 4.423250 3.595868 12 C 3.742142 4.529805 3.100694 3.994071 3.647760 13 H 4.423787 5.220085 3.596470 4.766061 4.346593 14 C 3.347831 3.865300 2.787796 3.899265 3.916861 15 H 3.090665 3.467469 2.882657 3.538227 3.732245 16 H 3.781683 4.100500 3.084051 4.600309 4.744389 6 7 8 9 10 6 H 0.000000 7 C 3.865319 0.000000 8 H 3.468039 1.081427 0.000000 9 H 4.100247 1.080127 1.804425 0.000000 10 C 4.529633 1.335416 2.134462 2.127312 0.000000 11 H 5.219576 2.112073 3.097853 2.479595 1.094477 12 C 4.921904 2.490746 2.799575 3.480739 1.468300 13 H 5.764581 3.405160 3.859152 4.289302 2.162710 14 C 4.747583 3.010613 2.810389 4.090165 2.490746 15 H 4.202955 2.810390 2.235029 3.848311 2.799575 16 H 5.464591 4.090164 3.848309 5.169304 3.480739 11 12 13 14 15 11 H 0.000000 12 C 2.162710 0.000000 13 H 2.369705 1.094477 0.000000 14 C 3.405161 1.335416 2.112073 0.000000 15 H 3.859152 2.134462 3.097854 1.081428 0.000000 16 H 4.289303 2.127312 2.479595 1.080127 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998336 2.0449947 1.5311791 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 133.4707683344 Hartrees. Integral buffers will 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: "chk.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) = 0.715144892735E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295613 -0.000001536 0.000002356 2 1 -0.000055787 0.000000954 -0.000051701 3 1 0.000005804 0.000001092 0.000051525 4 6 -0.000295434 0.000000938 0.000002648 5 1 0.000005837 -0.000001088 0.000051574 6 1 -0.000055756 -0.000001059 -0.000051655 7 6 0.000103713 0.000000165 -0.000040390 8 1 0.000001343 0.000000160 -0.000009247 9 1 0.000008995 0.000000042 -0.000003199 10 6 0.000206233 0.000000383 0.000040682 11 1 0.000025034 0.000000011 0.000009572 12 6 0.000206851 0.000000001 0.000041241 13 1 0.000025237 0.000000033 0.000009751 14 6 0.000103343 0.000000077 -0.000040611 15 1 0.000001158 -0.000000150 -0.000009398 16 1 0.000009042 -0.000000021 -0.000003148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295613 RMS 0.000079953 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 = 0.0005560242 Magnitude of analytic gradient = 0.0005539274 Magnitude of difference = 0.0000076857 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854672207 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71041 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247928 -0.665789 -0.422826 2 1 0 -3.019809 -1.264877 0.041219 3 1 0 -1.468832 -1.258491 -0.887180 4 6 0 -2.249161 0.661591 -0.422765 5 1 0 -1.471165 1.255784 -0.887058 6 1 0 -3.022154 1.259199 0.041336 7 6 0 0.837330 1.506064 0.631030 8 1 0 0.205969 1.117712 1.418507 9 1 0 0.864461 2.585453 0.601131 10 6 0 1.516338 0.735597 -0.222601 11 1 0 2.138208 1.186928 -1.002041 12 6 0 1.517938 -0.732713 -0.222504 13 1 0 2.141213 -1.182790 -1.001548 14 6 0 0.840120 -1.504546 0.630839 15 1 0 0.207465 -1.117467 1.417906 16 1 0 0.869606 -2.583878 0.601084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083472 1.807621 0.000000 4 C 1.327381 2.126137 2.123985 0.000000 5 H 2.123986 3.100601 2.514277 1.083472 0.000000 6 H 2.126136 2.524077 3.100599 1.081685 1.807621 7 C 3.917445 4.785761 3.907187 3.368983 2.774234 8 H 3.548661 4.240200 3.710457 3.102578 2.854377 9 H 4.615846 5.497827 4.736585 3.800559 3.072112 10 C 4.021651 4.964688 3.650931 3.771542 3.104395 11 H 4.796482 5.805590 4.359359 4.456517 3.611860 12 C 3.771784 4.576449 3.104679 4.021843 3.651094 13 H 4.457216 5.265952 3.612650 4.797095 4.359934 14 C 3.368941 3.912051 2.774200 3.917384 3.907105 15 H 3.101816 3.511736 2.853644 3.547975 3.709848 16 H 3.800852 4.144968 3.072438 4.616064 4.736748 6 7 8 9 10 6 H 0.000000 7 C 3.912071 0.000000 8 H 3.512463 1.081459 0.000000 9 H 4.144647 1.080144 1.804433 0.000000 10 C 4.576214 1.335424 2.134552 2.127309 0.000000 11 H 5.265282 2.112120 3.097966 2.479610 1.094509 12 C 4.964852 2.490757 2.799688 3.480752 1.468311 13 H 5.806142 3.405196 3.859293 4.289328 2.162738 14 C 4.785704 3.010612 2.810482 4.090180 2.490758 15 H 4.239566 2.810484 2.235179 3.848426 2.799689 16 H 5.498032 4.090179 3.848423 5.169334 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162738 0.000000 13 H 2.369720 1.094510 0.000000 14 C 3.405197 1.335424 2.112122 0.000000 15 H 3.859294 2.134554 3.097969 1.081461 0.000000 16 H 4.289329 2.127309 2.479610 1.080144 1.804436 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): 4.1094865 2.0176768 1.5144955 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 133.2999009122 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714642872074E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274553 -0.000219268 0.000001393 2 1 0.000229088 0.000150292 -0.000214642 3 1 -0.000272503 0.000143951 0.000210359 4 6 -0.000274477 0.000218701 0.000001615 5 1 -0.000272454 -0.000144798 0.000210587 6 1 0.000229162 -0.000149548 -0.000214436 7 6 0.000108932 -0.000013281 -0.000042223 8 1 0.000009119 0.000001494 -0.000014681 9 1 0.000008629 -0.000000846 -0.000002669 10 6 0.000175828 0.000011627 0.000045611 11 1 0.000015191 -0.000002020 0.000016207 12 6 0.000176472 -0.000011739 0.000046588 13 1 0.000015134 0.000002213 0.000016834 14 6 0.000108570 0.000013916 -0.000042709 15 1 0.000009204 -0.000001591 -0.000015270 16 1 0.000008656 0.000000897 -0.000002565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274553 RMS 0.000134119 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543284885 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247475 -0.665789 -0.422709 2 1 0 -3.020051 -1.264866 0.038672 3 1 0 -1.467706 -1.258488 -0.884452 4 6 0 -2.248708 0.661592 -0.422648 5 1 0 -1.470039 1.255781 -0.884329 6 1 0 -3.022396 1.259189 0.038789 7 6 0 0.837258 1.506067 0.631087 8 1 0 0.206253 1.117720 1.418830 9 1 0 0.864361 2.585457 0.601158 10 6 0 1.515929 0.735597 -0.222783 11 1 0 2.137476 1.186928 -1.002459 12 6 0 1.517527 -0.732714 -0.222688 13 1 0 2.140474 -1.182791 -1.001970 14 6 0 0.840050 -1.504550 0.630896 15 1 0 0.207756 -1.117474 1.418234 16 1 0 0.869504 -2.583882 0.601110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099698 2.514270 1.082837 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806093 7 C 3.917017 4.786216 3.905443 3.368484 2.771777 8 H 3.548655 4.241532 3.708587 3.102568 2.851940 9 H 4.615455 5.498185 4.735133 3.800084 3.069875 10 C 4.020829 4.964406 3.649145 3.770665 3.102296 11 H 4.795462 5.804768 4.357903 4.455420 3.610105 12 C 3.770905 4.576145 3.102577 4.021019 3.649305 13 H 4.456112 5.265044 3.610887 4.796070 4.358472 14 C 3.368444 3.912615 2.771744 3.916957 3.905361 15 H 3.101814 3.513353 2.851214 3.547976 3.707982 16 H 3.800374 4.145453 3.070198 4.615672 4.735294 6 7 8 9 10 6 H 0.000000 7 C 3.912633 0.000000 8 H 3.514072 1.081444 0.000000 9 H 4.145133 1.080145 1.804425 0.000000 10 C 4.575912 1.335407 2.134518 2.127300 0.000000 11 H 5.264380 2.112081 3.097911 2.479575 1.094492 12 C 4.964569 2.490750 2.799666 3.480748 1.468312 13 H 5.805315 3.405173 3.859254 4.289310 2.162730 14 C 4.786161 3.010618 2.810487 4.090188 2.490751 15 H 4.240906 2.810488 2.235195 3.848435 2.799666 16 H 5.498390 4.090186 3.848432 5.169342 3.480748 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 H 2.369721 1.094492 0.000000 14 C 3.405175 1.335407 2.112081 0.000000 15 H 3.859254 2.134518 3.097912 1.081445 0.000000 16 H 4.289311 2.127299 2.479574 1.080145 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096201 2.0184585 1.5149154 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 133.3109144198 Hartrees. Integral buffers will 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: "chk.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) = 0.714632814098E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277355 -0.000001435 -0.000005281 2 1 -0.000047662 0.000000873 -0.000045654 3 1 0.000000815 0.000000949 0.000044284 4 6 -0.000277114 0.000000853 -0.000004884 5 1 0.000000858 -0.000000959 0.000044350 6 1 -0.000047621 -0.000000961 -0.000045590 7 6 0.000105527 0.000000100 -0.000027905 8 1 0.000003302 0.000000136 -0.000006807 9 1 0.000009030 0.000000032 -0.000002250 10 6 0.000184593 0.000000328 0.000035359 11 1 0.000021386 0.000000017 0.000007718 12 6 0.000185396 0.000000015 0.000036088 13 1 0.000021651 0.000000019 0.000007949 14 6 0.000105044 0.000000163 -0.000028190 15 1 0.000003062 -0.000000120 -0.000007003 16 1 0.000009090 -0.000000010 -0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277355 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 = 0.0005138028 Magnitude of analytic gradient = 0.0005123359 Magnitude of difference = 0.0000065048 Angle between gradients (degrees)= 0.7077 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847991005 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97145 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265479 -0.665804 -0.423333 2 1 0 -3.055344 -1.264905 0.009237 3 1 0 -1.468581 -1.258435 -0.856503 4 6 0 -2.266693 0.661568 -0.423240 5 1 0 -1.470876 1.255718 -0.856319 6 1 0 -3.057654 1.259161 0.009413 7 6 0 0.844239 1.506069 0.629530 8 1 0 0.209110 1.117795 1.414017 9 1 0 0.871466 2.585475 0.599675 10 6 0 1.527771 0.735614 -0.220473 11 1 0 2.153642 1.186953 -0.996713 12 6 0 1.529433 -0.732708 -0.220320 13 1 0 2.156894 -1.182790 -0.996008 14 6 0 0.846991 -1.504534 0.629316 15 1 0 0.210381 -1.117534 1.413236 16 1 0 0.876666 -2.583881 0.599690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.083463 1.807585 0.000000 4 C 1.327372 2.126101 2.123937 0.000000 5 H 2.123938 3.100527 2.514154 1.083464 0.000000 6 H 2.126099 2.524067 3.100524 1.081631 1.807586 7 C 3.936482 4.823879 3.898707 3.391077 2.762278 8 H 3.560992 4.278706 3.690037 3.116610 2.827685 9 H 4.632254 5.531174 4.729896 3.820447 3.061820 10 C 4.048934 5.005975 3.654982 3.800599 3.109130 11 H 4.825982 5.844406 4.372652 4.488236 3.627888 12 C 3.800927 4.621267 3.109535 4.049167 3.655159 13 H 4.489166 5.308926 3.628947 4.826784 4.373391 14 C 3.391018 3.958553 2.762263 3.936356 3.898539 15 H 3.115594 3.557793 2.826744 3.560020 3.689150 16 H 3.820820 4.189157 3.062269 4.632497 4.730057 6 7 8 9 10 6 H 0.000000 7 C 3.958569 0.000000 8 H 3.558741 1.081465 0.000000 9 H 4.188735 1.080162 1.804426 0.000000 10 C 4.620938 1.335411 2.134593 2.127290 0.000000 11 H 5.308023 2.112116 3.098000 2.479575 1.094518 12 C 5.006164 2.490755 2.799763 3.480755 1.468323 13 H 5.845126 3.405202 3.859375 4.289330 2.162759 14 C 4.823747 3.010604 2.810561 4.090189 2.490756 15 H 4.277785 2.810564 2.235329 3.848531 2.799764 16 H 5.531389 4.090188 3.848527 5.169359 3.480755 11 12 13 14 15 11 H 0.000000 12 C 2.162758 0.000000 13 H 2.369745 1.094519 0.000000 14 C 3.405203 1.335411 2.112118 0.000000 15 H 3.859375 2.134595 3.098004 1.081467 0.000000 16 H 4.289331 2.127290 2.479575 1.080161 1.804429 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): 4.1182156 1.9907245 1.4981008 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 133.1321702543 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714181672980E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252367 -0.000197850 -0.000004994 2 1 0.000215038 0.000135484 -0.000182615 3 1 -0.000254721 0.000129782 0.000178383 4 6 -0.000252039 0.000197299 -0.000004681 5 1 -0.000254808 -0.000130739 0.000178690 6 1 0.000214979 -0.000134632 -0.000182336 7 6 0.000105318 -0.000009425 -0.000028514 8 1 0.000008617 0.000000990 -0.000010285 9 1 0.000008396 -0.000000617 -0.000001881 10 6 0.000155845 0.000008176 0.000037031 11 1 0.000013555 -0.000001383 0.000012003 12 6 0.000156717 -0.000008434 0.000038331 13 1 0.000013512 0.000001615 0.000012809 14 6 0.000104828 0.000010173 -0.000029160 15 1 0.000008695 -0.000001114 -0.000011037 16 1 0.000008436 0.000000675 -0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254808 RMS 0.000121221 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580024950 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265066 -0.665804 -0.423218 2 1 0 -3.055541 -1.264895 0.006782 3 1 0 -1.467580 -1.258434 -0.853866 4 6 0 -2.266280 0.661568 -0.423126 5 1 0 -1.469875 1.255716 -0.853683 6 1 0 -3.057850 1.259153 0.006958 7 6 0 0.844166 1.506074 0.629574 8 1 0 0.209346 1.117805 1.414300 9 1 0 0.871368 2.585480 0.599690 10 6 0 1.527407 0.735614 -0.220640 11 1 0 2.153000 1.186952 -0.997089 12 6 0 1.529067 -0.732709 -0.220489 13 1 0 2.156242 -1.182790 -0.996391 14 6 0 0.846920 -1.504538 0.629362 15 1 0 0.210626 -1.117543 1.413525 16 1 0 0.876566 -2.583886 0.599704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806205 0.000000 4 C 1.327372 2.125797 2.123645 0.000000 5 H 2.123644 3.099712 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806206 7 C 3.936082 4.824298 3.897084 3.390611 2.759984 8 H 3.560961 4.279935 3.688247 3.116570 2.825340 9 H 4.631890 5.531504 4.728549 3.820003 3.059736 10 C 4.048192 5.005713 3.653375 3.799809 3.107241 11 H 4.825074 5.843646 4.371387 4.487260 3.626364 12 C 3.800134 4.620984 3.107643 4.048423 3.653549 13 H 4.488181 5.308086 3.627412 4.825867 4.372117 14 C 3.390554 3.959069 2.759971 3.935957 3.896917 15 H 3.115565 3.559281 2.824410 3.559999 3.687367 16 H 3.820374 4.189600 3.060181 4.632131 4.728706 6 7 8 9 10 6 H 0.000000 7 C 3.959084 0.000000 8 H 3.560219 1.081454 0.000000 9 H 4.189180 1.080163 1.804421 0.000000 10 C 4.620657 1.335399 2.134569 2.127283 0.000000 11 H 5.307191 2.112088 3.097962 2.479549 1.094507 12 C 5.005901 2.490752 2.799750 3.480753 1.468324 13 H 5.844360 3.405186 3.859348 4.289316 2.162752 14 C 4.824168 3.010613 2.810571 4.090199 2.490752 15 H 4.279024 2.810573 2.235349 3.848544 2.799750 16 H 5.531719 4.090197 3.848540 5.169369 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162752 0.000000 13 H 2.369745 1.094507 0.000000 14 C 3.405188 1.335399 2.112088 0.000000 15 H 3.859349 2.134569 3.097963 1.081456 0.000000 16 H 4.289318 2.127283 2.479548 1.080162 1.804423 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): 4.1183451 1.9914230 1.4984760 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 133.1421429044 Hartrees. Integral buffers will 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: "chk.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) = 0.714173372533E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255016 -0.000001340 -0.000010677 2 1 -0.000040574 0.000000797 -0.000040280 3 1 -0.000002461 0.000000829 0.000038090 4 6 -0.000254682 0.000000771 -0.000010131 5 1 -0.000002403 -0.000000854 0.000038181 6 1 -0.000040518 -0.000000869 -0.000040193 7 6 0.000103931 0.000000055 -0.000017392 8 1 0.000004758 0.000000116 -0.000004676 9 1 0.000008796 0.000000024 -0.000001452 10 6 0.000162191 0.000000276 0.000029690 11 1 0.000017885 0.000000020 0.000005968 12 6 0.000163275 0.000000026 0.000030674 13 1 0.000018242 0.000000008 0.000006280 14 6 0.000103270 0.000000233 -0.000017780 15 1 0.000004431 -0.000000093 -0.000004940 16 1 0.000008876 -0.000000001 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255016 RMS 0.000067301 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 = 0.0004673091 Magnitude of analytic gradient = 0.0004662753 Magnitude of difference = 0.0000056001 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860349079 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23255 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283442 -0.665821 -0.424227 2 1 0 -3.089430 -1.264928 -0.022589 3 1 0 -1.470585 -1.258400 -0.826734 4 6 0 -2.284626 0.661543 -0.424086 5 1 0 -1.472821 1.255659 -0.826455 6 1 0 -3.091682 1.259123 -0.022322 7 6 0 0.851772 1.506073 0.628541 8 1 0 0.213712 1.117877 1.410685 9 1 0 0.879021 2.585494 0.598664 10 6 0 1.538965 0.735630 -0.218497 11 1 0 2.168006 1.186979 -0.992179 12 6 0 1.540725 -0.732704 -0.218256 13 1 0 2.171642 -1.182795 -0.991144 14 6 0 0.854464 -1.504515 0.628292 15 1 0 0.214631 -1.117592 1.409624 16 1 0 0.884305 -2.583877 0.598775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081599 0.000000 3 H 1.083466 1.807581 0.000000 4 C 1.327365 2.126076 2.123905 0.000000 5 H 2.123907 3.100481 2.514060 1.083467 0.000000 6 H 2.126074 2.524052 3.100476 1.081598 1.807582 7 C 3.956641 4.861634 3.892747 3.414417 2.753807 8 H 3.575508 4.317728 3.672818 3.133101 2.805026 9 H 4.649573 5.564199 4.725244 3.841389 3.054601 10 C 4.076419 5.046053 3.661080 3.829832 3.116231 11 H 4.854980 5.881546 4.387094 4.519374 3.645244 12 C 3.830294 4.664749 3.116824 4.076715 3.661277 13 H 4.520667 5.350114 3.646720 4.856075 4.388085 14 C 3.414331 4.004416 2.753820 3.956412 3.892441 15 H 3.131689 3.604131 2.803761 3.574088 3.671493 16 H 3.841887 4.232764 3.055237 4.649852 4.725395 6 7 8 9 10 6 H 0.000000 7 C 4.004426 0.000000 8 H 3.605424 1.081465 0.000000 9 H 4.232182 1.080178 1.804415 0.000000 10 C 4.664271 1.335399 2.134630 2.127269 0.000000 11 H 5.348845 2.112114 3.098031 2.479537 1.094527 12 C 5.046281 2.490751 2.799833 3.480754 1.468335 13 H 5.882529 3.405209 3.859452 4.289331 2.162780 14 C 4.861384 3.010589 2.810630 4.090190 2.490752 15 H 4.316358 2.810633 2.235470 3.848625 2.799834 16 H 5.564430 4.090188 3.848620 5.169374 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162780 0.000000 13 H 2.369777 1.094529 0.000000 14 C 3.405210 1.335400 2.112116 0.000000 15 H 3.859453 2.134633 3.098036 1.081468 0.000000 16 H 4.289333 2.127268 2.479538 1.080178 1.804420 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): 4.1259122 1.9635759 1.4816813 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 132.9577916286 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713771963372E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227187 -0.000183406 -0.000009105 2 1 0.000207545 0.000125525 -0.000158423 3 1 -0.000243017 0.000120248 0.000154307 4 6 -0.000226478 0.000182861 -0.000008655 5 1 -0.000243309 -0.000121421 0.000154735 6 1 0.000207290 -0.000124464 -0.000158030 7 6 0.000099075 -0.000006090 -0.000017227 8 1 0.000007947 0.000000579 -0.000006578 9 1 0.000007929 -0.000000414 -0.000001245 10 6 0.000135436 0.000005218 0.000028736 11 1 0.000011867 -0.000000847 0.000008316 12 6 0.000136685 -0.000005660 0.000030533 13 1 0.000011866 0.000001129 0.000009384 14 6 0.000098366 0.000006997 -0.000018122 15 1 0.000007990 -0.000000735 -0.000007565 16 1 0.000007992 0.000000481 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243309 RMS 0.000111108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575341423 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283050 -0.665821 -0.424113 2 1 0 -3.089574 -1.264918 -0.025007 3 1 0 -1.469675 -1.258401 -0.824134 4 6 0 -2.284235 0.661544 -0.423973 5 1 0 -1.471911 1.255658 -0.823855 6 1 0 -3.091826 1.259116 -0.024740 7 6 0 0.851695 1.506078 0.628578 8 1 0 0.213914 1.117888 1.410944 9 1 0 0.878923 2.585500 0.598673 10 6 0 1.538627 0.735630 -0.218656 11 1 0 2.167418 1.186977 -0.992531 12 6 0 1.540384 -0.732704 -0.218417 13 1 0 2.171039 -1.182795 -0.991507 14 6 0 0.854390 -1.504520 0.628331 15 1 0 0.214847 -1.117603 1.409892 16 1 0 0.884204 -2.583883 0.598782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806300 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 3.956253 4.862016 3.891205 3.413966 2.751622 8 H 3.575456 4.318884 3.671076 3.133037 2.802734 9 H 4.649221 5.564501 4.723967 3.840961 3.052620 10 C 4.075721 5.045785 3.659597 3.829089 3.114488 11 H 4.854135 5.880804 4.385964 4.518468 3.643883 12 C 3.829547 4.664458 3.115077 4.076014 3.659789 13 H 4.519747 5.349291 3.645344 4.855218 4.386940 14 C 3.413882 4.004886 2.751638 3.956026 3.890900 15 H 3.131641 3.605529 2.801484 3.574050 3.669761 16 H 3.841455 4.233166 3.053251 4.649497 4.724113 6 7 8 9 10 6 H 0.000000 7 C 4.004894 0.000000 8 H 3.606806 1.081459 0.000000 9 H 4.232586 1.080179 1.804413 0.000000 10 C 4.663984 1.335392 2.134616 2.127264 0.000000 11 H 5.348034 2.112095 3.098007 2.479519 1.094521 12 C 5.046011 2.490750 2.799827 3.480753 1.468335 13 H 5.881779 3.405199 3.859437 4.289321 2.162776 14 C 4.861770 3.010599 2.810644 4.090200 2.490751 15 H 4.317528 2.810645 2.235492 3.848642 2.799828 16 H 5.564732 4.090198 3.848637 5.169385 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162776 0.000000 13 H 2.369776 1.094521 0.000000 14 C 3.405201 1.335391 2.112095 0.000000 15 H 3.859438 2.134616 3.098008 1.081461 0.000000 16 H 4.289324 2.127263 2.479518 1.080179 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260326 1.9642249 1.4820315 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 132.9670999132 Hartrees. Integral buffers will 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: "chk.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) = 0.713764716915E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229787 -0.000001315 -0.000014055 2 1 -0.000034310 0.000000770 -0.000035730 3 1 -0.000004442 0.000000768 0.000033034 4 6 -0.000229305 0.000000745 -0.000013287 5 1 -0.000004361 -0.000000809 0.000033162 6 1 -0.000034231 -0.000000825 -0.000035606 7 6 0.000099485 0.000000047 -0.000008865 8 1 0.000005766 0.000000103 -0.000002857 9 1 0.000008331 0.000000021 -0.000000814 10 6 0.000139685 0.000000234 0.000023911 11 1 0.000014583 0.000000019 0.000004353 12 6 0.000141214 0.000000030 0.000025299 13 1 0.000015088 0.000000001 0.000004793 14 6 0.000098540 0.000000277 -0.000009419 15 1 0.000005302 -0.000000072 -0.000003232 16 1 0.000008443 0.000000006 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229787 RMS 0.000060213 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 = 0.0004179601 Magnitude of analytic gradient = 0.0004171671 Magnitude of difference = 0.0000051522 Angle between gradients (degrees)= 0.6985 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867822679 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49370 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49370 2 -0.04144 -11.23255 3 -0.04140 -10.97145 4 -0.04135 -10.71041 5 -0.04129 -10.44941 6 -0.04123 -10.18840 7 -0.04116 -9.92733 8 -0.04109 -9.66618 9 -0.04102 -9.40497 10 -0.04094 -9.14373 11 -0.04086 -8.88253 12 -0.04078 -8.62137 13 -0.04069 -8.36025 14 -0.04060 -8.09915 15 -0.04049 -7.83802 16 -0.04037 -7.57686 17 -0.04024 -7.31565 18 -0.04008 -7.05442 19 -0.03989 -6.79316 20 -0.03967 -6.53188 21 -0.03941 -6.27060 22 -0.03910 -6.00930 23 -0.03874 -5.74801 24 -0.03832 -5.48671 25 -0.03782 -5.22541 26 -0.03724 -4.96412 27 -0.03657 -4.70283 28 -0.03578 -4.44153 29 -0.03487 -4.18023 30 -0.03382 -3.91893 31 -0.03261 -3.65763 32 -0.03122 -3.39632 33 -0.02965 -3.13501 34 -0.02788 -2.87370 35 -0.02589 -2.61238 36 -0.02368 -2.35107 37 -0.02125 -2.08977 38 -0.01858 -1.82847 39 -0.01570 -1.56719 40 -0.01264 -1.30593 41 -0.00946 -1.04470 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52256 48 -0.01249 0.78383 49 -0.02126 1.04510 50 -0.03114 1.30636 51 -0.04159 1.56762 52 -0.05222 1.82889 53 -0.06274 2.09017 54 -0.07290 2.35146 55 -0.08244 2.61275 56 -0.09109 2.87403 57 -0.09858 3.13531 58 -0.10461 3.39654 59 -0.10886 3.65748 60 -0.11120 3.91539 61 -0.11226 4.16575 62 -0.11300 4.42638 63 -0.11358 4.68766 64 -0.11401 4.94897 65 -0.11432 5.21030 66 -0.11452 5.47163 67 -0.11462 5.73299 -------------------------------------------------------------------------- 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 -2.283050 -0.665821 -0.424113 2 1 0 -3.089574 -1.264918 -0.025007 3 1 0 -1.469675 -1.258401 -0.824134 4 6 0 -2.284235 0.661544 -0.423973 5 1 0 -1.471911 1.255658 -0.823855 6 1 0 -3.091826 1.259116 -0.024740 7 6 0 0.851695 1.506078 0.628578 8 1 0 0.213914 1.117888 1.410944 9 1 0 0.878923 2.585500 0.598673 10 6 0 1.538627 0.735630 -0.218656 11 1 0 2.167418 1.186977 -0.992531 12 6 0 1.540384 -0.732704 -0.218417 13 1 0 2.171039 -1.182795 -0.991507 14 6 0 0.854390 -1.504520 0.628331 15 1 0 0.214847 -1.117603 1.409892 16 1 0 0.884204 -2.583883 0.598782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806300 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 3.956253 4.862016 3.891205 3.413966 2.751622 8 H 3.575456 4.318884 3.671076 3.133037 2.802734 9 H 4.649221 5.564501 4.723967 3.840961 3.052620 10 C 4.075721 5.045785 3.659597 3.829089 3.114488 11 H 4.854135 5.880804 4.385964 4.518468 3.643883 12 C 3.829547 4.664458 3.115077 4.076014 3.659789 13 H 4.519747 5.349291 3.645344 4.855218 4.386940 14 C 3.413882 4.004886 2.751638 3.956026 3.890900 15 H 3.131641 3.605529 2.801484 3.574050 3.669761 16 H 3.841455 4.233166 3.053251 4.649497 4.724113 6 7 8 9 10 6 H 0.000000 7 C 4.004894 0.000000 8 H 3.606806 1.081459 0.000000 9 H 4.232586 1.080179 1.804413 0.000000 10 C 4.663984 1.335392 2.134616 2.127264 0.000000 11 H 5.348034 2.112095 3.098007 2.479519 1.094521 12 C 5.046011 2.490750 2.799827 3.480753 1.468335 13 H 5.881779 3.405199 3.859437 4.289321 2.162776 14 C 4.861770 3.010599 2.810644 4.090200 2.490751 15 H 4.317528 2.810645 2.235492 3.848642 2.799828 16 H 5.564732 4.090198 3.848637 5.169385 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162776 0.000000 13 H 2.369776 1.094521 0.000000 14 C 3.405201 1.335391 2.112095 0.000000 15 H 3.859438 2.134616 3.098008 1.081461 0.000000 16 H 4.289324 2.127263 2.479518 1.080179 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260326 1.9642249 1.4820315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288587 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859952 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288573 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851814 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859953 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845156 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114548 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114545 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862933 0.000000 0.000000 0.000000 14 C 0.000000 4.324449 0.000000 0.000000 15 H 0.000000 0.000000 0.845150 0.000000 16 H 0.000000 0.000000 0.000000 0.852576 Mulliken charges: 1 1 C -0.288587 2 H 0.140048 3 H 0.148187 4 C -0.288573 5 H 0.148186 6 H 0.140047 7 C -0.324442 8 H 0.154844 9 H 0.147424 10 C -0.114548 11 H 0.137067 12 C -0.114545 13 H 0.137067 14 C -0.324449 15 H 0.154850 16 H 0.147424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000352 4 C -0.000341 7 C -0.022174 10 C 0.022520 12 C 0.022522 14 C -0.022175 APT charges: 1 1 C -0.288587 2 H 0.140048 3 H 0.148187 4 C -0.288573 5 H 0.148186 6 H 0.140047 7 C -0.324442 8 H 0.154844 9 H 0.147424 10 C -0.114548 11 H 0.137067 12 C -0.114545 13 H 0.137067 14 C -0.324449 15 H 0.154850 16 H 0.147424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000352 4 C -0.000341 7 C -0.022174 10 C 0.022520 12 C 0.022522 14 C -0.022175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329670999132D+02 E-N=-2.239822915969D+02 KE=-2.079569333155D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.027 52.733 -15.583 -0.012 24.007 This type of calculation cannot be archived. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 8 minutes 3.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 13:54:14 2017.