Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24768 -0.82043 0. C 0.24351 -2.23152 -0.00008 C -0.63901 -2.93358 0.79495 C -2.47272 -2.20974 0.03122 C -2.46943 -0.828 0.0309 C -0.63077 -0.11318 0.79481 H 0.83567 -0.3048 -0.75879 H 0.82794 -2.75055 -0.7593 H -0.75542 -4.00376 0.68654 H -3.00196 -2.76428 0.79601 H -2.99534 -0.27047 0.79573 H -0.74122 0.95758 0.68596 H -0.95328 -2.56258 1.76553 H -2.30398 -0.27627 -0.88658 H -2.31045 -2.76263 -0.88614 H -0.9478 -0.48225 1.7652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247678 -0.820433 0.000000 2 6 0 0.243509 -2.231522 -0.000084 3 6 0 -0.639009 -2.933579 0.794945 4 6 0 -2.472716 -2.209743 0.031218 5 6 0 -2.469434 -0.827997 0.030904 6 6 0 -0.630766 -0.113178 0.794811 7 1 0 0.835672 -0.304797 -0.758791 8 1 0 0.827936 -2.750551 -0.759302 9 1 0 -0.755417 -4.003761 0.686541 10 1 0 -3.001962 -2.764280 0.796009 11 1 0 -2.995345 -0.270469 0.795729 12 1 0 -0.741217 0.957580 0.685961 13 1 0 -0.953281 -2.562581 1.765530 14 1 0 -2.303980 -0.276267 -0.886584 15 1 0 -2.310447 -2.762634 -0.886141 16 1 0 -0.947796 -0.482251 1.765202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411095 0.000000 3 C 2.425600 1.379780 0.000000 4 C 3.054783 2.716493 2.114166 0.000000 5 C 2.717298 3.054653 2.892696 1.381750 0.000000 6 C 1.379709 2.425613 2.820413 2.893344 2.115472 7 H 1.089670 2.153732 3.391058 3.898508 3.438180 8 H 2.153740 1.089660 2.145020 3.436815 3.897857 9 H 3.407509 2.147123 1.081939 2.568475 3.667859 10 H 3.869410 3.383885 2.369010 1.082829 2.148991 11 H 3.384205 3.869008 3.555907 2.149047 1.082764 12 H 2.147041 3.407450 3.894026 3.668612 2.569848 13 H 2.755808 2.158541 1.085561 2.332598 2.883822 14 H 2.755559 3.331457 3.558226 2.146896 1.083312 15 H 3.331875 2.754972 2.376758 1.083313 2.146874 16 H 2.158579 2.755974 2.654384 2.883801 2.332962 6 7 8 9 10 6 C 0.000000 7 H 2.144956 0.000000 8 H 3.390990 2.445766 0.000000 9 H 3.894085 4.278187 2.483547 0.000000 10 H 3.556812 4.816004 4.133679 2.568124 0.000000 11 H 2.369805 4.134538 4.815226 4.355074 2.493820 12 H 1.081929 2.483442 4.277997 4.961361 4.356067 13 H 2.654409 3.830162 3.095617 1.811178 2.275466 14 H 2.377674 3.142381 3.993392 4.332087 3.083587 15 H 3.559009 3.994402 3.140968 2.536108 1.818743 16 H 1.085533 3.095608 3.830343 3.688028 3.219719 11 12 13 14 15 11 H 0.000000 12 H 2.569289 0.000000 13 H 3.219366 3.688085 0.000000 14 H 1.818845 2.537224 3.753043 0.000000 15 H 3.083611 4.332895 2.985512 2.486375 0.000000 16 H 2.275343 1.811229 2.080337 2.985571 3.753210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992047 3.8661089 2.4556964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0472434789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235556 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21011 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280371 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268560 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862504 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850802 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.850782 Mulliken charges: 1 1 C -0.153805 2 C -0.153990 3 C -0.268341 4 C -0.280291 5 C -0.280371 6 C -0.268560 7 H 0.137496 8 H 0.137514 9 H 0.134647 10 H 0.137447 11 H 0.137447 12 H 0.134666 13 H 0.149198 14 H 0.143869 15 H 0.143857 16 H 0.149218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016309 2 C -0.016476 3 C 0.015504 4 C 0.001013 5 C 0.000946 6 C 0.015323 APT charges: 1 1 C -0.153805 2 C -0.153990 3 C -0.268341 4 C -0.280291 5 C -0.280371 6 C -0.268560 7 H 0.137496 8 H 0.137514 9 H 0.134647 10 H 0.137447 11 H 0.137447 12 H 0.134666 13 H 0.149198 14 H 0.143869 15 H 0.143857 16 H 0.149218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016309 2 C -0.016476 3 C 0.015504 4 C 0.001013 5 C 0.000946 6 C 0.015323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= 0.0005 Z= 0.1481 Tot= 0.5514 N-N= 1.440472434789D+02 E-N=-2.461443497953D+02 KE=-2.102710431695D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.467 0.011 60.148 -7.650 0.024 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013166 0.000030834 0.000008027 2 6 -0.000005901 -0.000036223 0.000019112 3 6 0.000048196 -0.000024094 0.000009472 4 6 -0.000062912 0.000028121 -0.000003860 5 6 0.000020386 -0.000039237 -0.000003008 6 6 0.000017330 0.000033213 0.000003854 7 1 -0.000011668 -0.000000726 -0.000013508 8 1 0.000006361 -0.000000682 0.000003631 9 1 -0.000010650 0.000002990 -0.000010631 10 1 0.000007434 -0.000000948 -0.000000685 11 1 0.000001584 0.000010443 -0.000002108 12 1 -0.000015196 -0.000008177 -0.000000582 13 1 0.000001570 0.000007280 0.000004917 14 1 -0.000002326 0.000005099 0.000006755 15 1 -0.000005073 -0.000001809 -0.000018927 16 1 -0.000002301 -0.000006086 -0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062912 RMS 0.000018092 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 1.237284 0.696371 -0.283092 2 6 0 1.233151 -0.703033 -0.283177 3 6 0 0.331701 -1.406015 0.509567 4 6 0 -1.468558 -0.694437 -0.243128 5 6 0 -1.465255 0.701908 -0.243452 6 6 0 0.339941 1.404659 0.509442 7 1 0 1.828896 1.220487 -1.032961 8 1 0 1.821165 -1.230567 -1.033462 9 1 0 0.227391 -2.477907 0.402249 10 1 0 -2.024202 -1.238932 0.510801 11 1 0 -2.017583 1.249539 0.510537 12 1 0 0.241541 2.477048 0.401651 13 1 0 0.048021 -1.043860 1.493674 14 1 0 -1.326021 1.243748 -1.171684 15 1 0 -1.332489 -1.237295 -1.171244 16 1 0 0.053531 1.044251 1.493362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399411 0.000000 3 C 2.422481 1.391128 0.000000 4 C 3.042618 2.702019 2.076975 0.000000 5 C 2.702835 3.042504 2.870440 1.396349 0.000000 6 C 1.391045 2.422486 2.810686 2.871104 2.078327 7 H 1.089499 2.148725 3.394039 3.894095 3.426906 8 H 2.148736 1.089486 2.151795 3.425543 3.893473 9 H 3.400826 2.152101 1.082290 2.544311 3.659673 10 H 3.874655 3.395281 2.361821 1.083339 2.155964 11 H 3.395585 3.874247 3.545575 2.156034 1.083266 12 H 2.152019 3.400764 3.885608 3.660396 2.545670 13 H 2.756745 2.162844 1.086323 2.332078 2.890556 14 H 2.767625 3.335980 3.549068 2.153856 1.083786 15 H 3.336407 2.767057 2.371312 1.083794 2.153819 16 H 2.162887 2.756918 2.655002 2.890535 2.332474 6 7 8 9 10 6 C 0.000000 7 H 2.151724 0.000000 8 H 3.393965 2.451067 0.000000 9 H 3.885677 4.278174 2.481378 0.000000 10 H 3.546513 4.824760 4.143871 2.572259 0.000000 11 H 2.362622 4.144712 4.823986 4.352642 2.488480 12 H 1.082275 2.481281 4.277987 4.954976 4.353621 13 H 2.655028 3.831797 3.092784 1.811042 2.301782 14 H 2.372237 3.158051 4.005761 4.329096 3.079272 15 H 3.549881 4.006766 3.156669 2.539336 1.818721 16 H 1.086289 3.092781 3.831993 3.691389 3.239649 11 12 13 14 15 11 H 0.000000 12 H 2.573379 0.000000 13 H 3.239283 3.691444 0.000000 14 H 1.818835 2.540406 3.771640 0.000000 15 H 3.079300 4.329887 3.007493 2.481052 0.000000 16 H 2.301652 1.811102 2.088118 3.007563 3.771821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150158 3.9045802 2.4737224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1648104120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 1.866774 2.877395 -0.530385 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111557208802 A.U. after 15 cycles NFock= 14 Conv=0.23D-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=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-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=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-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 0.002132103 -0.005669317 -0.002600865 2 6 0.002146758 0.005651481 -0.002590817 3 6 -0.015759114 0.003689175 -0.003208517 4 6 0.013917485 -0.008166865 0.005657838 5 6 0.014030508 0.008077159 0.005649827 6 6 -0.015792694 -0.003589397 -0.003206461 7 1 0.000429481 0.000178933 0.000553741 8 1 0.000447659 -0.000183178 0.000571527 9 1 -0.000266260 0.000207991 -0.000183535 10 1 -0.000789638 0.000324605 -0.000483955 11 1 -0.000796550 -0.000310798 -0.000483945 12 1 -0.000274362 -0.000212212 -0.000174819 13 1 0.001149227 -0.000419219 0.000482153 14 1 -0.000860587 -0.000313372 -0.000216567 15 1 -0.000862377 0.000321288 -0.000242030 16 1 0.001148360 0.000413726 0.000476427 ------------------------------------------------------------------- Cartesian Forces: Max 0.015792694 RMS 0.005054926 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 = 0.028471186 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # 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 1.239553 0.690211 -0.285891 2 6 0 1.235457 -0.696884 -0.285959 3 6 0 0.314433 -1.401966 0.505771 4 6 0 -1.453186 -0.703140 -0.236864 5 6 0 -1.449758 0.710521 -0.237172 6 6 0 0.322636 1.400704 0.505641 7 1 0 1.835145 1.223236 -1.025765 8 1 0 1.827624 -1.233376 -1.026059 9 1 0 0.224379 -2.475636 0.399989 10 1 0 -2.036029 -1.235598 0.505398 11 1 0 -2.029415 1.246307 0.505117 12 1 0 0.238429 2.474776 0.399459 13 1 0 0.062827 -1.048940 1.502271 14 1 0 -1.337451 1.240494 -1.176111 15 1 0 -1.343998 -1.233897 -1.175787 16 1 0 0.068350 1.049223 1.501958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387101 0.000000 3 C 2.420698 1.404373 0.000000 4 C 3.032272 2.689098 2.040672 0.000000 5 C 2.689829 3.032087 2.850779 1.413666 0.000000 6 C 1.404300 2.420692 2.802682 2.851494 2.041937 7 H 1.089155 2.143314 3.398507 3.891838 3.416920 8 H 2.143331 1.089144 2.159786 3.415801 3.891313 9 H 3.394642 2.157954 1.082620 2.522210 3.655175 10 H 3.881278 3.408677 2.356343 1.083592 2.163910 11 H 3.408972 3.880874 3.536520 2.164006 1.083541 12 H 2.157921 3.394597 3.878944 3.655902 2.523464 13 H 2.758052 2.167204 1.086713 2.332908 2.899875 14 H 2.781412 3.341505 3.541192 2.161780 1.084016 15 H 3.341982 2.780965 2.367759 1.084067 2.161700 16 H 2.167258 2.758202 2.657306 2.899888 2.333226 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.398452 2.456624 0.000000 9 H 3.879024 4.278901 2.479359 0.000000 10 H 3.537427 4.834905 4.156102 2.580358 0.000000 11 H 2.357113 4.156796 4.834262 4.352413 2.481914 12 H 1.082588 2.479338 4.278789 4.950432 4.353304 13 H 2.657353 3.833387 3.088848 1.810134 2.331049 14 H 2.368511 3.176202 4.019982 4.328167 3.073519 15 H 3.542032 4.020815 3.175155 2.546526 1.818047 16 H 1.086668 3.088888 3.833560 3.696392 3.262200 11 12 13 14 15 11 H 0.000000 12 H 2.581360 0.000000 13 H 3.261893 3.696431 0.000000 14 H 1.818069 2.547404 3.791571 0.000000 15 H 3.073540 4.328941 3.030736 2.474400 0.000000 16 H 2.330912 1.810147 2.098170 3.030662 3.791792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259813 3.9383406 2.4887597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2410580884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000211 0.000002 0.000159 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107307534659 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.004001378 -0.010448168 -0.005161965 2 6 0.004071097 0.010426989 -0.005149661 3 6 -0.032854601 0.007930558 -0.007422028 4 6 0.029399886 -0.016322794 0.012068472 5 6 0.029516837 0.016164908 0.012071787 6 6 -0.032891239 -0.007754049 -0.007415692 7 1 0.001035997 0.000448458 0.001245461 8 1 0.001043517 -0.000455085 0.001255463 9 1 -0.000491952 0.000407280 -0.000362443 10 1 -0.001755515 0.000648604 -0.000959246 11 1 -0.001755802 -0.000638377 -0.000957838 12 1 -0.000501624 -0.000405793 -0.000362592 13 1 0.002348423 -0.000876278 0.001115213 14 1 -0.001760045 -0.000631475 -0.000541125 15 1 -0.001762071 0.000643824 -0.000542542 16 1 0.002355715 0.000861398 0.001118737 ------------------------------------------------------------------- Cartesian Forces: Max 0.032891239 RMS 0.010498999 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 = 0.000013439 at pt 17 Maximum DWI gradient std dev = 0.010508598 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # 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 1.241639 0.684849 -0.288619 2 6 0 1.237579 -0.691532 -0.288682 3 6 0 0.297065 -1.397827 0.501741 4 6 0 -1.437613 -0.711702 -0.230433 5 6 0 -1.434128 0.719001 -0.230740 6 6 0 0.305248 1.396658 0.501614 7 1 0 1.842055 1.226274 -1.017773 8 1 0 1.834571 -1.236460 -1.018018 9 1 0 0.221345 -2.473287 0.397745 10 1 0 -2.047414 -1.231695 0.499742 11 1 0 -2.040804 1.242471 0.499471 12 1 0 0.235338 2.472435 0.397210 13 1 0 0.077310 -1.054300 1.509793 14 1 0 -1.348335 1.236675 -1.179918 15 1 0 -1.354889 -1.230007 -1.179601 16 1 0 0.082879 1.054494 1.509504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376387 0.000000 3 C 2.419592 1.417105 0.000000 4 C 3.021942 2.675902 2.003985 0.000000 5 C 2.676611 3.021751 2.830992 1.430708 0.000000 6 C 1.417028 2.419575 2.794497 2.831720 2.005240 7 H 1.088718 2.138913 3.403208 3.889972 3.407363 8 H 2.138930 1.088705 2.167863 3.406296 3.889477 9 H 3.389088 2.162999 1.083126 2.499986 3.650519 10 H 3.887484 3.421194 2.350359 1.084161 2.171392 11 H 3.421471 3.887075 3.526586 2.171495 1.084105 12 H 2.162976 3.389044 3.872165 3.651223 2.501193 13 H 2.759454 2.170791 1.087415 2.332541 2.908349 14 H 2.794082 3.346526 3.532127 2.169255 1.084567 15 H 3.347011 2.793668 2.363054 1.084622 2.169159 16 H 2.170854 2.759603 2.659951 2.908389 2.332877 6 7 8 9 10 6 C 0.000000 7 H 2.167797 0.000000 8 H 3.403149 2.462746 0.000000 9 H 3.872248 4.279854 2.477222 0.000000 10 H 3.527501 4.844836 4.168145 2.588286 0.000000 11 H 2.351114 4.168799 4.844214 4.351382 2.474175 12 H 1.083090 2.477222 4.279757 4.945742 4.352247 13 H 2.659995 3.834571 3.083988 1.808568 2.359263 14 H 2.363785 3.194525 4.034043 4.326285 3.066402 15 H 3.532974 4.034843 3.193557 2.553092 1.816532 16 H 1.087367 3.084045 3.834744 3.701408 3.283966 11 12 13 14 15 11 H 0.000000 12 H 2.589227 0.000000 13 H 3.283643 3.701442 0.000000 14 H 1.816561 2.553910 3.809931 0.000000 15 H 3.066416 4.327035 3.052033 2.466691 0.000000 16 H 2.359139 1.808590 2.108801 3.051976 3.810172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372210 3.9731870 2.5036530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3274462521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000158 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100391625108 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.33D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.81D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.85D-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 0.004939769 -0.012418188 -0.006881459 2 6 0.005021751 0.012390886 -0.006869021 3 6 -0.046221510 0.011533619 -0.011347807 4 6 0.041862931 -0.022039997 0.017441931 5 6 0.042006070 0.021821447 0.017440458 6 6 -0.046276718 -0.011288467 -0.011337899 7 1 0.001581511 0.000708813 0.001890418 8 1 0.001586718 -0.000718876 0.001898498 9 1 -0.000730529 0.000573555 -0.000533349 10 1 -0.002366617 0.000982970 -0.001337783 11 1 -0.002368743 -0.000969272 -0.001335004 12 1 -0.000743019 -0.000571491 -0.000535323 13 1 0.003165853 -0.001243469 0.001416628 14 1 -0.002317835 -0.000957591 -0.000665983 15 1 -0.002317101 0.000971721 -0.000666405 16 1 0.003177470 0.001224340 0.001422102 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276718 RMS 0.014725179 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006509454 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # 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 1.243373 0.680494 -0.291145 2 6 0 1.239341 -0.687188 -0.291204 3 6 0 0.279605 -1.393411 0.497258 4 6 0 -1.421685 -0.719814 -0.223751 5 6 0 -1.418146 0.727031 -0.224059 6 6 0 0.287765 1.392333 0.497135 7 1 0 1.849429 1.229646 -1.009013 8 1 0 1.841962 -1.239878 -1.009228 9 1 0 0.217837 -2.470718 0.395238 10 1 0 -2.057842 -1.227255 0.494009 11 1 0 -2.051244 1.238091 0.493749 12 1 0 0.231775 2.469875 0.394693 13 1 0 0.091048 -1.059762 1.516051 14 1 0 -1.358268 1.232328 -1.182872 15 1 0 -1.364813 -1.225601 -1.182556 16 1 0 0.096671 1.059874 1.515788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367688 0.000000 3 C 2.418989 1.428816 0.000000 4 C 3.011302 2.662080 1.966716 0.000000 5 C 2.662771 3.011107 2.810504 1.446850 0.000000 6 C 1.428736 2.418963 2.785756 2.811238 1.967963 7 H 1.088212 2.135816 3.407877 3.888086 3.397914 8 H 2.135833 1.088199 2.175783 3.396885 3.887612 9 H 3.384226 2.166946 1.083888 2.477265 3.644937 10 H 3.892813 3.432149 2.343348 1.085067 2.178088 11 H 3.432415 3.892402 3.515347 2.178197 1.085008 12 H 2.166931 3.384182 3.864943 3.645616 2.478426 13 H 2.760852 2.173375 1.088492 2.330415 2.915181 14 H 2.805037 3.350699 3.521359 2.175958 1.085465 15 H 3.351186 2.804642 2.356703 1.085524 2.175852 16 H 2.173444 2.761003 2.662606 2.915251 2.330777 6 7 8 9 10 6 C 0.000000 7 H 2.175716 0.000000 8 H 3.407813 2.469535 0.000000 9 H 3.865027 4.280970 2.474930 0.000000 10 H 3.516266 4.854092 4.179516 2.595124 0.000000 11 H 2.344091 4.180145 4.853485 4.348987 2.465355 12 H 1.083848 2.474947 4.280884 4.940613 4.349825 13 H 2.662641 3.835263 3.078178 1.806403 2.385447 14 H 2.357424 3.212406 4.047644 4.322856 3.057921 15 H 3.522209 4.048420 3.211488 2.558228 1.814156 16 H 1.088440 3.078247 3.835441 3.706129 3.304076 11 12 13 14 15 11 H 0.000000 12 H 2.596012 0.000000 13 H 3.303732 3.706155 0.000000 14 H 1.814196 2.558997 3.826014 0.000000 15 H 3.057934 4.323580 3.070752 2.457937 0.000000 16 H 2.385343 1.806436 2.119643 3.070725 3.826276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498863 4.0104544 2.5190110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4350595517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000111 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916197939353E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-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=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 0.004769169 -0.011857984 -0.007528712 2 6 0.004847068 0.011830087 -0.007516530 3 6 -0.054755770 0.014375088 -0.014767192 4 6 0.050412936 -0.024595008 0.021331806 5 6 0.050575133 0.024338007 0.021330934 6 6 -0.054834998 -0.014089780 -0.014757243 7 1 0.001973219 0.000920066 0.002421895 8 1 0.001976319 -0.000932322 0.002428966 9 1 -0.000999715 0.000722303 -0.000701606 10 1 -0.002524203 0.001276604 -0.001561065 11 1 -0.002528332 -0.001261901 -0.001558012 12 1 -0.001014313 -0.000719209 -0.000704531 13 1 0.003496482 -0.001467209 0.001365582 14 1 -0.002453850 -0.001245666 -0.000578396 15 1 -0.002450405 0.001260173 -0.000578083 16 1 0.003511258 0.001446750 0.001372188 ------------------------------------------------------------------- Cartesian Forces: Max 0.054834998 RMS 0.017432757 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 = 0.000018834 at pt 45 Maximum DWI gradient std dev = 0.004533579 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04514 # 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 1.244722 0.677069 -0.293449 2 6 0 1.240712 -0.683771 -0.293504 3 6 0 0.262106 -1.388710 0.492301 4 6 0 -1.405423 -0.727400 -0.216821 5 6 0 -1.401833 0.734535 -0.217129 6 6 0 0.270238 1.387723 0.492181 7 1 0 1.857128 1.233317 -0.999504 8 1 0 1.849669 -1.243597 -0.999695 9 1 0 0.213700 -2.467908 0.392397 10 1 0 -2.066998 -1.222332 0.488348 11 1 0 -2.060416 1.233222 0.488100 12 1 0 0.227583 2.467078 0.391839 13 1 0 0.103741 -1.065208 1.520928 14 1 0 -1.366971 1.227501 -1.184876 15 1 0 -1.373501 -1.220723 -1.184558 16 1 0 0.109420 1.065246 1.520690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360845 0.000000 3 C 2.418756 1.439479 0.000000 4 C 3.000278 2.647606 1.928948 0.000000 5 C 2.648279 3.000078 2.789293 1.461939 0.000000 6 C 1.439396 2.418720 2.776445 2.790030 1.930181 7 H 1.087643 2.133923 3.412419 3.886031 3.388469 8 H 2.133940 1.087630 2.183453 3.387473 3.885573 9 H 3.379981 2.169876 1.084893 2.453992 3.638284 10 H 3.896975 3.441262 2.335042 1.086234 2.183912 11 H 3.441520 3.896564 3.502663 2.184025 1.086171 12 H 2.169867 3.379937 3.857251 3.638937 2.455106 13 H 2.762124 2.174940 1.089865 2.326255 2.920046 14 H 2.813993 3.353731 3.508757 2.181799 1.086631 15 H 3.354218 2.813610 2.348465 1.086693 2.181686 16 H 2.175016 2.762279 2.665108 2.920150 2.326644 6 7 8 9 10 6 C 0.000000 7 H 2.183388 0.000000 8 H 3.412351 2.476925 0.000000 9 H 3.857336 4.282208 2.472499 0.000000 10 H 3.503580 4.862374 4.189869 2.600432 0.000000 11 H 2.335773 4.190479 4.861782 4.345011 2.455563 12 H 1.084848 2.472533 4.282130 4.935005 4.345821 13 H 2.665129 3.835383 3.071422 1.803675 2.408944 14 H 2.349179 3.229429 4.060466 4.317680 3.048180 15 H 3.509604 4.061221 3.228548 2.561536 1.810955 16 H 1.089810 3.071499 3.835566 3.710404 3.321978 11 12 13 14 15 11 H 0.000000 12 H 2.601270 0.000000 13 H 3.321609 3.710421 0.000000 14 H 1.811008 2.562261 3.839386 0.000000 15 H 3.048193 4.318376 3.086436 2.448232 0.000000 16 H 2.408869 1.803718 2.130462 3.086446 3.839672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643411 4.0504535 2.5349914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5676285176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817436090933E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.90D-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 0.003888870 -0.010042002 -0.007434358 2 6 0.003955703 0.010017713 -0.007422567 3 6 -0.059460448 0.016478724 -0.017609075 4 6 0.055740607 -0.024858103 0.023954849 5 6 0.055915881 0.024581361 0.023958201 6 6 -0.059566057 -0.016176151 -0.017602285 7 1 0.002218606 0.001077494 0.002839639 8 1 0.002219955 -0.001091036 0.002845805 9 1 -0.001278650 0.000847172 -0.000863315 10 1 -0.002353581 0.001504240 -0.001640293 11 1 -0.002359414 -0.001490277 -0.001637359 12 1 -0.001294703 -0.000842932 -0.000866760 13 1 0.003456714 -0.001566221 0.001101932 14 1 -0.002281299 -0.001471332 -0.000366955 15 1 -0.002275695 0.001484797 -0.000366326 16 1 0.003473513 0.001546553 0.001108868 ------------------------------------------------------------------- Cartesian Forces: Max 0.059566057 RMS 0.018976198 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 = 0.000014013 at pt 45 Maximum DWI gradient std dev = 0.003306411 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30642 # 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 1.245682 0.674435 -0.295531 2 6 0 1.241690 -0.681143 -0.295582 3 6 0 0.244622 -1.383754 0.486880 4 6 0 -1.388878 -0.734426 -0.209662 5 6 0 -1.385236 0.741480 -0.209967 6 6 0 0.252720 1.382855 0.486760 7 1 0 1.865044 1.237246 -0.989249 8 1 0 1.857588 -1.247573 -0.989420 9 1 0 0.208851 -2.464864 0.389172 10 1 0 -2.074683 -1.217000 0.482907 11 1 0 -2.068123 1.227935 0.482668 12 1 0 0.222677 2.464051 0.388602 13 1 0 0.115172 -1.070548 1.524401 14 1 0 -1.374257 1.222259 -1.185915 15 1 0 -1.380765 -1.215437 -1.185595 16 1 0 0.120911 1.070522 1.524187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355584 0.000000 3 C 2.418766 1.449156 0.000000 4 C 2.988841 2.632510 1.890799 0.000000 5 C 2.633163 2.988634 2.767428 1.475911 0.000000 6 C 1.449072 2.418721 2.766621 2.768163 1.892007 7 H 1.087019 2.133063 3.416777 3.883717 3.378962 8 H 2.133080 1.087007 2.190814 3.378000 3.883270 9 H 3.376246 2.171936 1.086106 2.430176 3.630527 10 H 3.899784 3.448409 2.325296 1.087593 2.188848 11 H 3.448661 3.899374 3.488514 2.188963 1.087528 12 H 2.171935 3.376202 3.849122 3.631154 2.431238 13 H 2.763181 2.175550 1.091469 2.319939 2.922790 14 H 2.820811 3.355415 3.494326 2.186756 1.087999 15 H 3.355899 2.820437 2.338245 1.088064 2.186640 16 H 2.175630 2.763338 2.667354 2.922932 2.320353 6 7 8 9 10 6 C 0.000000 7 H 2.190752 0.000000 8 H 3.416703 2.484830 0.000000 9 H 3.849206 4.283531 2.469948 0.000000 10 H 3.489422 4.869499 4.198981 2.603936 0.000000 11 H 2.326012 4.199575 4.868921 4.339369 2.444944 12 H 1.086058 2.469999 4.283460 4.928934 4.340149 13 H 2.667358 3.834892 3.063763 1.800456 2.429326 14 H 2.338950 3.245300 4.072284 4.310685 3.037359 15 H 3.495163 4.073019 3.244449 2.562780 1.807048 16 H 1.091412 3.063847 3.835079 3.714155 3.337312 11 12 13 14 15 11 H 0.000000 12 H 2.604725 0.000000 13 H 3.336916 3.714159 0.000000 14 H 1.807112 2.563464 3.849828 0.000000 15 H 3.037373 4.311351 3.098855 2.437705 0.000000 16 H 2.429282 1.800509 2.141077 3.098904 3.850137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807657 4.0932824 2.5516605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7268822966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000017 0.000000 0.000177 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712996737743E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.27D-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 0.002690639 -0.007938998 -0.006939750 2 6 0.002745523 0.007920325 -0.006928466 3 6 -0.061404883 0.017861671 -0.019820530 4 6 0.058589517 -0.023755870 0.025565637 5 6 0.058774711 0.023473800 0.025575814 6 6 -0.061537412 -0.017558366 -0.019819648 7 1 0.002347803 0.001184635 0.003160790 8 1 0.002347790 -0.001198745 0.003166087 9 1 -0.001541478 0.000939528 -0.001011997 10 1 -0.001991489 0.001660789 -0.001605967 11 1 -0.001998471 -0.001648538 -0.001603344 12 1 -0.001558452 -0.000934240 -0.001015719 13 1 0.003181076 -0.001575762 0.000744517 14 1 -0.001925361 -0.001630927 -0.000109548 15 1 -0.001918329 0.001642552 -0.000108985 16 1 0.003198815 0.001558148 0.000751111 ------------------------------------------------------------------- Cartesian Forces: Max 0.061537412 RMS 0.019694349 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 = 0.000010195 at pt 45 Maximum DWI gradient std dev = 0.002477371 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56769 # 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 1.246268 0.672437 -0.297402 2 6 0 1.242290 -0.679150 -0.297450 3 6 0 0.227202 -1.378589 0.481020 4 6 0 -1.372108 -0.740896 -0.202294 5 6 0 -1.368413 0.747870 -0.202596 6 6 0 0.235259 1.377775 0.480900 7 1 0 1.873102 1.241392 -0.978236 8 1 0 1.865643 -1.251768 -0.978392 9 1 0 0.203261 -2.461618 0.385531 10 1 0 -2.080818 -1.211336 0.477809 11 1 0 -2.074282 1.222310 0.477578 12 1 0 0.217029 2.460823 0.384948 13 1 0 0.125227 -1.075729 1.526524 14 1 0 -1.380038 1.216664 -1.186038 15 1 0 -1.386523 -1.209806 -1.185716 16 1 0 0.131026 1.075648 1.526333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351593 0.000000 3 C 2.418914 1.457956 0.000000 4 C 2.976986 2.616858 1.852394 0.000000 5 C 2.617486 2.976769 2.745023 1.488771 0.000000 6 C 1.457873 2.418859 2.756376 2.745751 1.853566 7 H 1.086355 2.133043 3.420924 3.881100 3.369362 8 H 2.133059 1.086344 2.197830 3.368435 3.880661 9 H 3.372916 2.173301 1.087493 2.405870 3.621721 10 H 3.901160 3.453592 2.314074 1.089093 2.192934 11 H 3.453839 3.900752 3.472970 2.193046 1.089028 12 H 2.173306 3.372871 3.840628 3.622321 2.406873 13 H 2.763969 2.175314 1.093253 2.311480 2.923411 14 H 2.825481 3.355638 3.478167 2.190857 1.089523 15 H 3.356118 2.825114 2.326071 1.089589 2.190742 16 H 2.175397 2.764129 2.669309 2.923592 2.311914 6 7 8 9 10 6 C 0.000000 7 H 2.197773 0.000000 8 H 3.420845 2.493172 0.000000 9 H 3.840710 4.284917 2.467293 0.000000 10 H 3.473862 4.875390 4.206746 2.605520 0.000000 11 H 2.314770 4.207327 4.874825 4.332089 2.433655 12 H 1.087443 2.467359 4.284853 4.922460 4.332837 13 H 2.669292 3.833790 3.055265 1.796842 2.446391 14 H 2.326762 3.259864 4.082980 4.301909 3.025667 15 H 3.478988 4.083696 3.259038 2.561886 1.802599 16 H 1.093195 3.055350 3.833981 3.717378 3.349918 11 12 13 14 15 11 H 0.000000 12 H 2.606261 0.000000 13 H 3.349495 3.717368 0.000000 14 H 1.802671 2.562529 3.857316 0.000000 15 H 3.025682 4.302544 3.107992 2.426479 0.000000 16 H 2.446380 1.796904 2.151386 3.108079 3.857650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991977 4.1388976 2.5690180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129936438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000027 0.000000 0.000189 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606678944707E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.90D-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 0.001419112 -0.006021596 -0.006258151 2 6 0.001464039 0.006009099 -0.006247436 3 6 -0.061281704 0.018542835 -0.021369363 4 6 0.059450566 -0.021884209 0.026330046 5 6 0.059644257 0.021608279 0.026348911 6 6 -0.061440492 -0.018251110 -0.021376713 7 1 0.002388095 0.001246696 0.003400339 8 1 0.002387122 -0.001260817 0.003404778 9 1 -0.001767100 0.000994147 -0.001143014 10 1 -0.001539420 0.001749880 -0.001488306 11 1 -0.001546914 -0.001739735 -0.001486075 12 1 -0.001784552 -0.000988050 -0.001146881 13 1 0.002772596 -0.001527217 0.000369889 14 1 -0.001481812 -0.001729340 0.000143079 15 1 -0.001474100 0.001738866 0.000143275 16 1 0.002790308 0.001512273 0.000375621 ------------------------------------------------------------------- Cartesian Forces: Max 0.061440492 RMS 0.019788201 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= -0.0038971860 Current lowest Hessian eigenvalue = 0.0003045987 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007939 at pt 45 Maximum DWI gradient std dev = 0.001968239 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82898 # 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 1.246500 0.670928 -0.299082 2 6 0 1.242534 -0.677643 -0.299128 3 6 0 0.209888 -1.373273 0.474755 4 6 0 -1.355171 -0.746827 -0.194742 5 6 0 -1.351419 0.753724 -0.195037 6 6 0 0.217896 1.372539 0.474631 7 1 0 1.881261 1.245727 -0.966426 8 1 0 1.873798 -1.256151 -0.966568 9 1 0 0.196933 -2.458215 0.381442 10 1 0 -2.085406 -1.205406 0.473150 11 1 0 -2.078895 1.216412 0.472926 12 1 0 0.210641 2.457441 0.380846 13 1 0 0.133875 -1.080743 1.527402 14 1 0 -1.384314 1.210761 -1.185331 15 1 0 -1.390773 -1.203874 -1.185009 16 1 0 0.139732 1.080616 1.527228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348577 0.000000 3 C 2.419121 1.465999 0.000000 4 C 2.964726 2.600721 1.813855 0.000000 5 C 2.601319 2.964496 2.722209 1.500556 0.000000 6 C 1.465918 2.419056 2.745824 2.722923 1.814976 7 H 1.085663 2.133685 3.424858 3.878177 3.359662 8 H 2.133699 1.085653 2.204479 3.358774 3.877742 9 H 3.369902 2.174142 1.089024 2.381147 3.611963 10 H 3.901098 3.456896 2.301425 1.090696 2.196225 11 H 3.457138 3.900693 3.456154 2.196330 1.090632 12 H 2.174152 3.369855 3.831866 3.612534 2.382084 13 H 2.764477 2.174357 1.095179 2.300986 2.922014 14 H 2.828080 3.354364 3.460434 2.194143 1.091167 15 H 3.354840 2.827721 2.312061 1.091233 2.194034 16 H 2.174440 2.764638 2.670991 2.922236 2.301431 6 7 8 9 10 6 C 0.000000 7 H 2.204430 0.000000 8 H 3.424774 2.501888 0.000000 9 H 3.831944 4.286361 2.464542 0.000000 10 H 3.457022 4.880049 4.213153 2.605189 0.000000 11 H 2.302092 4.213720 4.879497 4.323268 2.421827 12 H 1.088973 2.464623 4.286302 4.915675 4.323980 13 H 2.670951 3.832101 3.045979 1.792938 2.460121 14 H 2.312731 3.273091 4.092531 4.291445 3.013296 15 H 3.461232 4.093230 3.272288 2.558895 1.797779 16 H 1.095121 3.046063 3.832295 3.720137 3.359794 11 12 13 14 15 11 H 0.000000 12 H 2.605879 0.000000 13 H 3.359344 3.720112 0.000000 14 H 1.797857 2.559493 3.861970 0.000000 15 H 3.013312 4.292046 3.113982 2.414644 0.000000 16 H 2.460142 1.793006 2.161367 3.114102 3.862327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195741 4.1871769 2.5870184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251444201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000069 0.000000 0.000206 Rot= 1.000000 0.000001 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501435258711E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-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 0.000208901 -0.004446824 -0.005502162 2 6 0.000246838 0.004440212 -0.005492029 3 6 -0.059465538 0.018535663 -0.022229335 4 6 0.058591023 -0.019567395 0.026332592 5 6 0.058792215 0.019307324 0.026361300 6 6 -0.059648767 -0.018265307 -0.022246740 7 1 0.002360044 0.001268622 0.003567027 8 1 0.002358503 -0.001282301 0.003570628 9 1 -0.001939925 0.001007847 -0.001253341 10 1 -0.001066704 0.001777967 -0.001312858 11 1 -0.001074089 -0.001769909 -0.001311010 12 1 -0.001957461 -0.001001280 -0.001257268 13 1 0.002303682 -0.001445058 0.000023731 14 1 -0.001018484 -0.001773858 0.000360843 15 1 -0.001010781 0.001781333 0.000360406 16 1 0.002320545 0.001432963 0.000028216 ------------------------------------------------------------------- Cartesian Forces: Max 0.059648767 RMS 0.019355203 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661193 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09027 # 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 1.246398 0.669783 -0.300594 2 6 0 1.242443 -0.676500 -0.300637 3 6 0 0.192716 -1.367868 0.468115 4 6 0 -1.338118 -0.752241 -0.187027 5 6 0 -1.334306 0.759065 -0.187312 6 6 0 0.200667 1.367209 0.467984 7 1 0 1.889522 1.250234 -0.953733 8 1 0 1.882053 -1.260705 -0.953864 9 1 0 0.189879 -2.454710 0.376857 10 1 0 -2.088510 -1.199254 0.469001 11 1 0 -2.082024 1.210286 0.468784 12 1 0 0.203525 2.453960 0.376247 13 1 0 0.141148 -1.085622 1.527154 14 1 0 -1.387142 1.204567 -1.183898 15 1 0 -1.393574 -1.197657 -1.183579 16 1 0 0.147062 1.085457 1.526995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346289 0.000000 3 C 2.419335 1.473396 0.000000 4 C 2.952079 2.584170 1.775292 0.000000 5 C 2.584731 2.951833 2.699115 1.511310 0.000000 6 C 1.473319 2.419261 2.735088 2.699809 1.776343 7 H 1.084953 2.134842 3.428594 3.874971 3.349883 8 H 2.134855 1.084944 2.210739 3.349041 3.874537 9 H 3.367140 2.174608 1.090671 2.356085 3.601357 10 H 3.899640 3.458448 2.287450 1.092375 2.198768 11 H 3.458681 3.899237 3.438215 2.198862 1.092312 12 H 2.174622 3.367091 3.822947 3.601897 2.356946 13 H 2.764722 2.172798 1.097217 2.288621 2.918771 14 H 2.828737 3.351609 3.441297 2.196646 1.092909 15 H 3.352081 2.828388 2.296385 1.092972 2.196548 16 H 2.172880 2.764885 2.672473 2.919034 2.289067 6 7 8 9 10 6 C 0.000000 7 H 2.210701 0.000000 8 H 3.428505 2.510950 0.000000 9 H 3.823021 4.287874 2.461690 0.000000 10 H 3.439050 4.883534 4.218257 2.603021 0.000000 11 H 2.288078 4.218807 4.882994 4.313025 2.409549 12 H 1.090620 2.461786 4.287818 4.908689 4.313699 13 H 2.672408 3.829861 3.035927 1.788844 2.470623 14 H 2.297021 3.285055 4.100990 4.279400 3.000392 15 H 3.442064 4.101673 3.284277 2.553912 1.792753 16 H 1.097161 3.036006 3.830056 3.722557 3.367051 11 12 13 14 15 11 H 0.000000 12 H 2.603656 0.000000 13 H 3.366576 3.722515 0.000000 14 H 1.792834 2.554458 3.863993 0.000000 15 H 3.000410 4.279964 3.117050 2.402233 0.000000 16 H 2.470671 1.788913 2.171087 3.117196 3.864373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417775 4.2379729 2.6055898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3620378108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000107 0.000000 0.000228 Rot= 1.000000 0.000001 0.000181 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399853641183E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=4.00D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-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 -0.000865524 -0.003220279 -0.004725133 2 6 -0.000831597 0.003218771 -0.004715525 3 6 -0.056119869 0.017837988 -0.022366684 4 6 0.056117014 -0.016961565 0.025598676 5 6 0.056323949 0.016725880 0.025637590 6 6 -0.056324130 -0.017597284 -0.022395260 7 1 0.002278112 0.001253752 0.003663621 8 1 0.002276399 -0.001266620 0.003666405 9 1 -0.002048347 0.000978346 -0.001340865 10 1 -0.000619898 0.001751469 -0.001100068 11 1 -0.000626626 -0.001745204 -0.001098566 12 1 -0.002065589 -0.000971680 -0.001344790 13 1 0.001824493 -0.001347740 -0.000267432 14 1 -0.000582676 -0.001771047 0.000526832 15 1 -0.000575549 0.001776842 0.000525635 16 1 0.001839838 0.001338371 -0.000264437 ------------------------------------------------------------------- Cartesian Forces: Max 0.056324130 RMS 0.018428613 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489244 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35157 # 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 1.245977 0.668907 -0.301956 2 6 0 1.242032 -0.675623 -0.301996 3 6 0 0.175724 -1.362442 0.461122 4 6 0 -1.320995 -0.757148 -0.179160 5 6 0 -1.317118 0.763902 -0.179432 6 6 0 0.183607 1.361854 0.460980 7 1 0 1.897933 1.254916 -0.940003 8 1 0 1.890457 -1.265435 -0.940125 9 1 0 0.182099 -2.451168 0.371692 10 1 0 -2.090223 -1.192892 0.465419 11 1 0 -2.083760 1.203946 0.465207 12 1 0 0.195682 2.450443 0.371068 13 1 0 0.147128 -1.090449 1.525904 14 1 0 -1.388616 1.198061 -1.181846 15 1 0 -1.395024 -1.191132 -1.181533 16 1 0 0.153095 1.090253 1.525754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344536 0.000000 3 C 2.419526 1.480231 0.000000 4 C 2.939057 2.567264 1.736810 0.000000 5 C 2.567779 2.938793 2.675859 1.521056 0.000000 6 C 1.480161 2.419444 2.724307 2.676524 1.737771 7 H 1.084231 2.136408 3.432159 3.871535 3.340077 8 H 2.136420 1.084224 2.216577 3.339289 3.871098 9 H 3.364596 2.174828 1.092412 2.330759 3.589995 10 H 3.896843 3.458384 2.272285 1.094105 2.200584 11 H 3.458605 3.896444 3.419303 2.200661 1.094046 12 H 2.174845 3.364543 3.814000 3.590502 2.331530 13 H 2.764756 2.170740 1.099344 2.274581 2.913898 14 H 2.827594 3.347408 3.420918 2.198362 1.094733 15 H 3.347877 2.827260 2.279234 1.094793 2.198280 16 H 2.170817 2.764918 2.673886 2.914201 2.275014 6 7 8 9 10 6 C 0.000000 7 H 2.216552 0.000000 8 H 3.432066 2.520362 0.000000 9 H 3.814068 4.289487 2.458723 0.000000 10 H 3.420095 4.885935 4.222159 2.599132 0.000000 11 H 2.272863 4.222687 4.885407 4.301479 2.396848 12 H 1.092362 2.458831 4.289433 4.901630 4.302110 13 H 2.673796 3.827108 3.025081 1.784652 2.478076 14 H 2.279823 3.295925 4.108474 4.265853 2.987038 15 H 3.421646 4.109142 3.295176 2.547060 1.787667 16 H 1.099291 3.025149 3.827303 3.724831 3.371875 11 12 13 14 15 11 H 0.000000 12 H 2.599706 0.000000 13 H 3.371378 3.724771 0.000000 14 H 1.787748 2.547548 3.863638 0.000000 15 H 2.987057 4.266377 3.117464 2.389202 0.000000 16 H 2.478146 1.784721 2.180711 3.117626 3.864038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656651 4.2911457 2.6246442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222221401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 0.000203 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304453421019E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001756933 -0.002289557 -0.003947263 2 6 -0.001724397 0.002292042 -0.003938049 3 6 -0.051273141 0.016427446 -0.021733970 4 6 0.052020352 -0.014127241 0.024111989 5 6 0.052229255 0.013923639 0.024160327 6 6 -0.051492547 -0.016223567 -0.021773726 7 1 0.002151922 0.001203073 0.003687118 8 1 0.002150443 -0.001214813 0.003689119 9 1 -0.002082836 0.000903418 -0.001403824 10 1 -0.000230794 0.001674915 -0.000865740 11 1 -0.000236428 -0.001669977 -0.000864526 12 1 -0.002099376 -0.000897029 -0.001407681 13 1 0.001370134 -0.001249135 -0.000488425 14 1 -0.000207620 -0.001724962 0.000631836 15 1 -0.000201491 0.001729579 0.000629845 16 1 0.001383456 0.001242167 -0.000487029 ------------------------------------------------------------------- Cartesian Forces: Max 0.052229255 RMS 0.017002007 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 = 0.001431258 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61287 # 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 1.245239 0.668225 -0.303184 2 6 0 1.241306 -0.674939 -0.303221 3 6 0 0.158955 -1.357083 0.453780 4 6 0 -1.303849 -0.761535 -0.171148 5 6 0 -1.299899 0.768225 -0.171401 6 6 0 0.166760 1.356559 0.453623 7 1 0 1.906609 1.259800 -0.924965 8 1 0 1.899128 -1.270364 -0.925080 9 1 0 0.173558 -2.447669 0.365798 10 1 0 -2.090647 -1.186299 0.462458 11 1 0 -2.084204 1.197373 0.462251 12 1 0 0.187075 2.446969 0.365158 13 1 0 0.151930 -1.095379 1.523756 14 1 0 -1.388854 1.191172 -1.179273 15 1 0 -1.395239 -1.184225 -1.178969 16 1 0 0.157947 1.095158 1.523610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343170 0.000000 3 C 2.419686 1.486558 0.000000 4 C 2.925662 2.550050 1.698531 0.000000 5 C 2.550509 2.925376 2.652553 1.529764 0.000000 6 C 1.486498 2.419596 2.713652 2.653177 1.699377 7 H 1.083505 2.138319 3.435594 3.867955 3.330346 8 H 2.138329 1.083499 2.221932 3.329623 3.867513 9 H 3.362266 2.174912 1.094227 2.305232 3.577937 10 H 3.892763 3.456829 2.256092 1.095871 2.201641 11 H 3.457034 3.892367 3.399570 2.201696 1.095818 12 H 2.174930 3.362208 3.805187 3.578403 2.305899 13 H 2.764658 2.168261 1.101539 2.259081 2.907643 14 H 2.824792 3.341793 3.399437 2.199228 1.096633 15 H 3.342258 2.824478 2.260811 1.096687 2.199168 16 H 2.168330 2.764819 2.675448 2.907982 2.259483 6 7 8 9 10 6 C 0.000000 7 H 2.221923 0.000000 8 H 3.435497 2.530175 0.000000 9 H 3.805247 4.291254 2.455607 0.000000 10 H 3.400308 4.887372 4.225002 2.593651 0.000000 11 H 2.256603 4.225501 4.886855 4.288721 2.383681 12 H 1.094181 2.455725 4.291201 4.894656 4.289303 13 H 2.675332 3.823872 3.013324 1.780456 2.482695 14 H 2.261335 3.305973 4.115167 4.250828 2.973241 15 H 3.400114 4.115820 3.305259 2.538449 1.782661 16 H 1.101491 3.013378 3.824067 3.727251 3.374503 11 12 13 14 15 11 H 0.000000 12 H 2.594152 0.000000 13 H 3.373989 3.727172 0.000000 14 H 1.782737 2.538866 3.861178 0.000000 15 H 2.973261 4.251307 3.115502 2.375405 0.000000 16 H 2.482776 1.780520 2.190545 3.115668 3.861594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910823 4.3465817 2.6440749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042487008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000178 0.000000 0.000292 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217863602426E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=2.00D-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=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-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 -0.002424081 -0.001588361 -0.003169042 2 6 -0.002390837 0.001593436 -0.003160015 3 6 -0.044870129 0.014262014 -0.020269716 4 6 0.046211450 -0.011077446 0.021826828 5 6 0.046415077 0.010912672 0.021882143 6 6 -0.045094964 -0.014100929 -0.020318973 7 1 0.001986822 0.001114148 0.003627841 8 1 0.001985990 -0.001124476 0.003629126 9 1 -0.002033772 0.000780535 -0.001440237 10 1 0.000077894 0.001549604 -0.000621944 11 1 0.000073638 -0.001545427 -0.000620961 12 1 -0.002049126 -0.000774772 -0.001443928 13 1 0.000965810 -0.001159931 -0.000630157 14 1 0.000082278 -0.001635603 0.000671025 15 1 0.000087161 0.001639627 0.000668328 16 1 0.000976789 0.001154909 -0.000630317 ------------------------------------------------------------------- Cartesian Forces: Max 0.046415077 RMS 0.015044424 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001508947 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87417 # 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 1.244169 0.667683 -0.304286 2 6 0 1.240250 -0.674396 -0.304318 3 6 0 0.142477 -1.351920 0.446064 4 6 0 -1.286739 -0.765339 -0.162978 5 6 0 -1.282710 0.771972 -0.163208 6 6 0 0.150194 1.351451 0.445885 7 1 0 1.915783 1.264933 -0.908141 8 1 0 1.908300 -1.275544 -0.908251 9 1 0 0.164154 -2.444328 0.358884 10 1 0 -2.089882 -1.179406 0.460202 11 1 0 -2.083455 1.190500 0.459999 12 1 0 0.177601 2.443653 0.358227 13 1 0 0.155702 -1.100691 1.520790 14 1 0 -1.387985 1.183757 -1.176266 15 1 0 -1.394350 -1.176790 -1.175976 16 1 0 0.161765 1.100449 1.520642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342085 0.000000 3 C 2.419824 1.492387 0.000000 4 C 2.911875 2.532572 1.660623 0.000000 5 C 2.532962 2.911566 2.629313 1.537316 0.000000 6 C 1.492339 2.419728 2.703382 2.629884 1.661326 7 H 1.082780 2.140547 3.438953 3.864378 3.320887 8 H 2.140555 1.082776 2.226686 3.320243 3.863930 9 H 3.360185 2.174967 1.096096 2.279568 3.565190 10 H 3.887425 3.453883 2.239060 1.097653 2.201827 11 H 3.454063 3.887034 3.379181 2.201855 1.097609 12 H 2.174985 3.360121 3.796751 3.565610 2.280114 13 H 2.764564 2.165409 1.103779 2.242359 2.900301 14 H 2.820446 3.334763 3.376970 2.199086 1.098606 15 H 3.335223 2.820161 2.241321 1.098652 2.199053 16 H 2.165467 2.764721 2.677537 2.900673 2.242712 6 7 8 9 10 6 C 0.000000 7 H 2.226696 0.000000 8 H 3.438855 2.540487 0.000000 9 H 3.796802 4.293271 2.452292 0.000000 10 H 3.379849 4.887996 4.226981 2.586691 0.000000 11 H 2.239485 4.227441 4.887493 4.274803 2.369914 12 H 1.096056 2.452416 4.293216 4.887999 4.275328 13 H 2.677397 3.820179 3.000403 1.776361 2.484691 14 H 2.241760 3.315624 4.121345 4.234244 2.958923 15 H 3.377581 4.121982 3.314955 2.528118 1.777877 16 H 1.103738 3.000437 3.820373 3.730299 3.375231 11 12 13 14 15 11 H 0.000000 12 H 2.587108 0.000000 13 H 3.374708 3.730202 0.000000 14 H 1.777945 2.528451 3.856914 0.000000 15 H 2.958942 4.234668 3.111431 2.360556 0.000000 16 H 2.484771 1.776416 2.201148 3.111587 3.857339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178498 4.4041986 2.6637315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2065879945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000216 0.000000 0.000339 Rot= 1.000000 0.000001 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142921800451E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=8.91D-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=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 -0.002814307 -0.001053983 -0.002375998 2 6 -0.002778939 0.001059904 -0.002366865 3 6 -0.036818162 0.011287308 -0.017903786 4 6 0.038550635 -0.007818865 0.018680556 5 6 0.038736557 0.007698215 0.018738004 6 6 -0.037033077 -0.011173146 -0.017958338 7 1 0.001783455 0.000979324 0.003466307 8 1 0.001783701 -0.000987987 0.003467000 9 1 -0.001888724 0.000607035 -0.001447145 10 1 0.000288396 0.001371958 -0.000378242 11 1 0.000285601 -0.001367968 -0.000377446 12 1 -0.001902255 -0.000602183 -0.001450507 13 1 0.000630595 -0.001088879 -0.000686776 14 1 0.000266907 -0.001496939 0.000642325 15 1 0.000270489 0.001500948 0.000639179 16 1 0.000639126 0.001085259 -0.000688268 ------------------------------------------------------------------- Cartesian Forces: Max 0.038736557 RMS 0.012514002 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813175 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13546 # 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 1.242727 0.667244 -0.305243 2 6 0 1.238826 -0.673954 -0.305271 3 6 0 0.126428 -1.347197 0.437885 4 6 0 -1.269775 -0.768409 -0.154616 5 6 0 -1.265661 0.774993 -0.154818 6 6 0 0.134044 1.346773 0.437679 7 1 0 1.925928 1.270390 -0.888630 8 1 0 1.918449 -1.281049 -0.888738 9 1 0 0.153660 -2.441354 0.350340 10 1 0 -2.088005 -1.172077 0.458822 11 1 0 -2.081590 1.183197 0.458624 12 1 0 0.167034 2.440704 0.349664 13 1 0 0.158644 -1.106955 1.517031 14 1 0 -1.386172 1.175552 -1.172894 15 1 0 -1.392520 -1.168560 -1.172622 16 1 0 0.164750 1.106694 1.516873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341204 0.000000 3 C 2.419986 1.497653 0.000000 4 C 2.897664 2.514895 1.623402 0.000000 5 C 2.515203 2.897333 2.606319 1.543408 0.000000 6 C 1.497621 2.419887 2.693981 2.606821 1.623932 7 H 1.082077 2.143103 3.442325 3.861087 3.312119 8 H 2.143109 1.082075 2.230615 3.311572 3.860635 9 H 3.358458 2.175113 1.097992 2.253862 3.551696 10 H 3.880808 3.449604 2.221445 1.099433 2.200883 11 H 3.449751 3.880426 3.358373 2.200880 1.099401 12 H 2.175127 3.358388 3.789145 3.552059 2.254264 13 H 2.764725 2.162191 1.106034 2.224724 2.892309 14 H 2.814659 3.326267 3.353629 2.197595 1.100658 15 H 3.326718 2.814413 2.221002 1.100693 2.197594 16 H 2.162234 2.764879 2.680908 2.892706 2.225006 6 7 8 9 10 6 C 0.000000 7 H 2.230645 0.000000 8 H 3.442228 2.551450 0.000000 9 H 3.789185 4.295699 2.448694 0.000000 10 H 3.358951 4.888039 4.228412 2.578351 0.000000 11 H 2.221763 4.228818 4.887556 4.259746 2.355283 12 H 1.097961 2.448819 4.295642 4.882076 4.260200 13 H 2.680744 3.816055 2.985791 1.772516 2.484246 14 H 2.221332 3.325628 4.127487 4.215843 2.943880 15 H 3.354157 4.128102 3.325021 2.515967 1.773505 16 H 1.106002 2.985798 3.816247 3.734913 3.374489 11 12 13 14 15 11 H 0.000000 12 H 2.578664 0.000000 13 H 3.373970 3.734796 0.000000 14 H 1.773560 2.516195 3.851232 0.000000 15 H 2.943899 4.216201 3.105502 2.344121 0.000000 16 H 2.484309 1.772558 2.213658 3.105631 3.851657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456764 4.4639045 2.6833250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5268807244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000262 0.000000 0.000404 Rot= 1.000000 0.000001 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826694164354E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.002839435 -0.000631813 -0.001535835 2 6 -0.002801589 0.000636367 -0.001526192 3 6 -0.027063493 0.007461351 -0.014576962 4 6 0.028904450 -0.004413887 0.014617192 5 6 0.029053478 0.004340215 0.014668733 6 6 -0.027245536 -0.007395086 -0.014629060 7 1 0.001534584 0.000781763 0.003165388 8 1 0.001536348 -0.000788551 0.003165714 9 1 -0.001628244 0.000381731 -0.001419053 10 1 0.000385017 0.001130954 -0.000143662 11 1 0.000383488 -0.001126705 -0.000143056 12 1 -0.001639063 -0.000377966 -0.001421819 13 1 0.000380010 -0.001043840 -0.000654824 14 1 0.000325629 -0.001293194 0.000546862 15 1 0.000328088 0.001297649 0.000543743 16 1 0.000386269 0.001041012 -0.000657168 ------------------------------------------------------------------- Cartesian Forces: Max 0.029053478 RMS 0.009382792 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 = 0.002624720 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39669 # 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 1.240834 0.666885 -0.305950 2 6 0 1.236961 -0.673593 -0.305971 3 6 0 0.111162 -1.343518 0.428989 4 6 0 -1.253289 -0.770379 -0.145971 5 6 0 -1.249088 0.776927 -0.146142 6 6 0 0.118668 1.343125 0.428750 7 1 0 1.938145 1.276219 -0.864532 8 1 0 1.930687 -1.286930 -0.864637 9 1 0 0.141615 -2.439249 0.338631 10 1 0 -2.085067 -1.164099 0.458774 11 1 0 -2.078662 1.175257 0.458580 12 1 0 0.154914 2.438624 0.337936 13 1 0 0.161109 -1.115616 1.512389 14 1 0 -1.383756 1.166064 -1.169182 15 1 0 -1.390088 -1.159032 -1.168934 16 1 0 0.167260 1.115331 1.512213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340483 0.000000 3 C 2.420333 1.502128 0.000000 4 C 2.883049 2.497261 1.587702 0.000000 5 C 2.497471 2.882706 2.584056 1.547312 0.000000 6 C 1.502113 2.420236 2.686653 2.584466 1.588029 7 H 1.081455 2.146023 3.445880 3.858775 3.305122 8 H 2.146025 1.081456 2.233236 3.304695 3.858331 9 H 3.357356 2.175509 1.099873 2.228391 3.537351 10 H 3.872845 3.444025 2.203748 1.101176 2.198265 11 H 3.444126 3.872485 3.337728 2.198231 1.101157 12 H 2.175516 3.357281 3.783490 3.537640 2.228629 13 H 2.765768 2.158535 1.108237 2.206778 2.884632 14 H 2.807636 3.316266 3.329704 2.194035 1.102802 15 H 3.316695 2.807444 2.200261 1.102823 2.194065 16 H 2.158560 2.765918 2.687463 2.885037 2.206967 6 7 8 9 10 6 C 0.000000 7 H 2.233283 0.000000 8 H 3.445788 2.563161 0.000000 9 H 3.783517 4.298817 2.444682 0.000000 10 H 3.338191 4.887999 4.229987 2.568766 0.000000 11 H 2.203934 4.230314 4.887550 4.243663 2.339364 12 H 1.099854 2.444796 4.298756 4.877891 4.244023 13 H 2.687281 3.811625 2.968334 1.769207 2.481484 14 H 2.200457 3.337659 4.134665 4.195061 2.927753 15 H 3.330124 4.135244 3.337140 2.501564 1.769874 16 H 1.108217 2.968305 3.811817 3.743394 3.373205 11 12 13 14 15 11 H 0.000000 12 H 2.568951 0.000000 13 H 3.372712 3.743260 0.000000 14 H 1.769912 2.501663 3.844930 0.000000 15 H 2.927770 4.195332 3.097998 2.325104 0.000000 16 H 2.481511 1.769232 2.230955 3.098080 3.845336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737095 4.5252659 2.7020084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8578653722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000333 0.000001 0.000500 Rot= 1.000000 0.000001 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400834682421E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=5.94D-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 -0.002323474 -0.000275054 -0.000584625 2 6 -0.002284833 0.000275238 -0.000574015 3 6 -0.015822972 0.002852872 -0.010317894 4 6 0.017337584 -0.001142435 0.009668010 5 6 0.017424538 0.001114349 0.009702229 6 6 -0.015941332 -0.002829713 -0.010355564 7 1 0.001212754 0.000486124 0.002650948 8 1 0.001216392 -0.000490861 0.002651381 9 1 -0.001218793 0.000112617 -0.001343699 10 1 0.000353258 0.000804015 0.000069302 11 1 0.000352398 -0.000799492 0.000069650 12 1 -0.001225619 -0.000110014 -0.001345385 13 1 0.000225884 -0.001031307 -0.000537121 14 1 0.000230983 -0.000990927 0.000394313 15 1 0.000232766 0.000995934 0.000392010 16 1 0.000230466 0.001028656 -0.000539537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017424538 RMS 0.005720918 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 = 0.000008739 at pt 19 Maximum DWI gradient std dev = 0.005011157 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65765 # 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 1.238569 0.666611 -0.305776 2 6 0 1.234745 -0.673323 -0.305782 3 6 0 0.098130 -1.343077 0.418586 4 6 0 -1.238954 -0.770373 -0.136930 5 6 0 -1.234688 0.776913 -0.137073 6 6 0 0.105536 1.342693 0.418313 7 1 0 1.955468 1.281773 -0.831659 8 1 0 1.948074 -1.292554 -0.831750 9 1 0 0.127476 -2.439774 0.318668 10 1 0 -2.081194 -1.155493 0.461697 11 1 0 -2.074801 1.166718 0.461505 12 1 0 0.140712 2.439174 0.317962 13 1 0 0.164028 -1.131737 1.506431 14 1 0 -1.382396 1.154629 -1.164943 15 1 0 -1.388705 -1.147520 -1.164719 16 1 0 0.170244 1.131407 1.506231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339940 0.000000 3 C 2.421601 1.505049 0.000000 4 C 2.869069 2.481354 1.557043 0.000000 5 C 2.481457 2.868754 2.565058 1.547292 0.000000 6 C 1.505044 2.421518 2.685780 2.565345 1.557164 7 H 1.081166 2.149044 3.450023 3.859830 3.303700 8 H 2.149040 1.081169 2.233425 3.303422 3.859436 9 H 3.357691 2.176311 1.101630 2.204904 3.522821 10 H 3.863924 3.437581 2.187807 1.102742 2.193010 11 H 3.437623 3.863622 3.320021 2.192963 1.102738 12 H 2.176308 3.357618 3.783829 3.523009 2.204970 13 H 2.769980 2.154227 1.110142 2.190795 2.881051 14 H 2.801033 3.305903 3.307273 2.187011 1.104990 15 H 3.306270 2.800915 2.180774 1.104996 2.187058 16 H 2.154234 2.770128 2.703931 2.881421 2.190878 6 7 8 9 10 6 C 0.000000 7 H 2.233471 0.000000 8 H 3.449946 2.574338 0.000000 9 H 3.783842 4.302873 2.440113 0.000000 10 H 3.320332 4.889548 4.234004 2.558917 0.000000 11 H 2.187853 4.234215 4.889177 4.228145 2.322220 12 H 1.101625 2.440193 4.302811 4.878965 4.228375 13 H 2.703743 3.808011 2.945466 1.767224 2.476501 14 H 2.180827 3.356871 4.146294 4.171396 2.910488 15 H 3.307552 4.146793 3.356486 2.483780 1.767721 16 H 1.110133 2.945397 3.808205 3.763704 3.374898 11 12 13 14 15 11 H 0.000000 12 H 2.558954 0.000000 13 H 3.374481 3.763562 0.000000 14 H 1.767739 2.483731 3.841241 0.000000 15 H 2.910503 4.171550 3.089705 2.302157 0.000000 16 H 2.476475 1.767232 2.263152 3.089725 3.841589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972888 4.5841713 2.7156564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564768931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000474 0.000001 0.000619 Rot= 1.000000 0.000001 0.000448 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165937877625E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.85D-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=5.45D-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=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 -0.000918715 0.000041751 0.000579389 2 6 -0.000886089 -0.000049728 0.000591038 3 6 -0.004769446 -0.001782432 -0.005697017 4 6 0.005266278 0.000927510 0.004425766 5 6 0.005276372 -0.000919876 0.004433052 6 6 -0.004799437 0.001778337 -0.005707984 7 1 0.000730004 0.000037042 0.001786313 8 1 0.000735261 -0.000039505 0.001787816 9 1 -0.000623718 -0.000131406 -0.001188247 10 1 0.000194851 0.000370744 0.000235301 11 1 0.000193665 -0.000367146 0.000235156 12 1 -0.000625189 0.000132837 -0.001188077 13 1 0.000156345 -0.001038162 -0.000374381 14 1 -0.000046170 -0.000538710 0.000229119 15 1 -0.000044446 0.000543460 0.000228566 16 1 0.000160435 0.001035283 -0.000375810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707984 RMS 0.002192472 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 = 0.000006312 at pt 33 Maximum DWI gradient std dev = 0.014460579 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 = 0.25794 NET REACTION COORDINATE UP TO THIS POINT = 3.91559 # 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 1.238290 0.666468 -0.302040 2 6 0 1.234538 -0.673209 -0.302013 3 6 0 0.092601 -1.351155 0.406222 4 6 0 -1.234165 -0.768606 -0.128963 5 6 0 -1.229911 0.775192 -0.129104 6 6 0 0.099991 1.350753 0.405941 7 1 0 1.978199 1.282012 -0.795116 8 1 0 1.970952 -1.292900 -0.795137 9 1 0 0.116383 -2.446767 0.281865 10 1 0 -2.077729 -1.149858 0.471729 11 1 0 -2.071378 1.161158 0.471520 12 1 0 0.129644 2.446180 0.281197 13 1 0 0.168124 -1.165457 1.498832 14 1 0 -1.389896 1.145170 -1.159441 15 1 0 -1.396158 -1.137928 -1.159221 16 1 0 0.174482 1.165033 1.498613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339682 0.000000 3 C 2.425910 1.505068 0.000000 4 C 2.863988 2.476599 1.544698 0.000000 5 C 2.476640 2.863787 2.560656 1.543804 0.000000 6 C 1.505061 2.425865 2.701918 2.560816 1.544728 7 H 1.081427 2.149203 3.454311 3.868860 3.315480 8 H 2.149199 1.081430 2.230439 3.315334 3.868607 9 H 3.360335 2.176394 1.102904 2.192939 3.516024 10 H 3.859241 3.434674 2.180629 1.103533 2.187605 11 H 3.434679 3.859059 3.316441 2.187578 1.103534 12 H 2.176382 3.360285 3.799573 3.516114 2.192929 13 H 2.782867 2.150021 1.110849 2.184862 2.893233 14 H 2.805647 3.305955 3.298596 2.179146 1.106378 15 H 3.306194 2.805589 2.170825 1.106378 2.179175 16 H 2.150025 2.783004 2.744307 2.893484 2.184893 6 7 8 9 10 6 C 0.000000 7 H 2.230454 0.000000 8 H 3.454270 2.574923 0.000000 9 H 3.799582 4.304654 2.435316 0.000000 10 H 3.316603 4.895860 4.244670 2.555807 0.000000 11 H 2.180617 4.244767 4.895636 4.223670 2.311025 12 H 1.102905 2.435342 4.304605 4.892965 4.223777 13 H 2.744152 3.811650 2.920398 1.767892 2.469624 14 H 2.170818 3.390505 4.167997 4.153101 2.898445 15 H 3.298746 4.168329 3.390280 2.465272 1.767676 16 H 1.110843 2.920321 3.811827 3.811686 3.389051 11 12 13 14 15 11 H 0.000000 12 H 2.555778 0.000000 13 H 3.388787 3.811567 0.000000 14 H 1.767684 2.465171 3.851343 0.000000 15 H 2.898454 4.153156 3.084312 2.283106 0.000000 16 H 2.469579 1.767894 2.330499 3.084303 3.851573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963455 4.6135203 2.7084496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2169528027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000491 0.000000 0.000345 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.590781343078E-03 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-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=9.39D-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 0.000612875 0.000140707 0.001526653 2 6 0.000630464 -0.000153326 0.001536790 3 6 -0.000445132 -0.003141550 -0.003420693 4 6 -0.000123431 0.000315837 0.001848079 5 6 -0.000134345 -0.000299677 0.001845011 6 6 -0.000436484 0.003135733 -0.003418992 7 1 0.000258729 -0.000240178 0.000835542 8 1 0.000262410 0.000239750 0.000838390 9 1 -0.000155622 -0.000055027 -0.000941892 10 1 0.000076668 0.000071077 0.000304931 11 1 0.000075352 -0.000069925 0.000304441 12 1 -0.000154849 0.000055827 -0.000940356 13 1 0.000066683 -0.000934501 -0.000337139 14 1 -0.000302809 -0.000148346 0.000177997 15 1 -0.000301543 0.000151629 0.000178347 16 1 0.000071034 0.000931969 -0.000337110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420693 RMS 0.001136398 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029646627 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 = 4.16595 # 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 1.241077 0.666332 -0.295453 2 6 0 1.237376 -0.673112 -0.295391 3 6 0 0.091361 -1.361961 0.393777 4 6 0 -1.235959 -0.768075 -0.122819 5 6 0 -1.231734 0.774715 -0.122969 6 6 0 0.098787 1.361544 0.393502 7 1 0 1.995709 1.278023 -0.771052 8 1 0 1.988592 -1.289004 -0.770978 9 1 0 0.111969 -2.454743 0.241154 10 1 0 -2.074688 -1.147691 0.486325 11 1 0 -2.068382 1.159019 0.486097 12 1 0 0.125295 2.454154 0.240554 13 1 0 0.170183 -1.203875 1.490475 14 1 0 -1.405679 1.141294 -1.152707 15 1 0 -1.411901 -1.133917 -1.152479 16 1 0 0.176725 1.203357 1.490243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339449 0.000000 3 C 2.431226 1.504266 0.000000 4 C 2.867583 2.481166 1.543162 0.000000 5 C 2.481187 2.867479 2.565734 1.542797 0.000000 6 C 1.504262 2.431210 2.723516 2.565816 1.543177 7 H 1.081586 2.146683 3.457294 3.879484 3.330122 8 H 2.146682 1.081588 2.227434 3.330046 3.879350 9 H 3.362134 2.174542 1.103581 2.189574 3.516749 10 H 3.859553 3.435996 2.178587 1.103916 2.185739 11 H 3.435998 3.859464 3.320897 2.185726 1.103916 12 H 2.174530 3.362105 3.819341 3.516791 2.189564 13 H 2.798933 2.147074 1.110833 2.184004 2.912626 14 H 2.822373 3.318554 3.301368 2.176044 1.106796 15 H 3.318687 2.822341 2.168573 1.106795 2.176058 16 H 2.147080 2.799036 2.791126 2.912764 2.184020 6 7 8 9 10 6 C 0.000000 7 H 2.227437 0.000000 8 H 3.457280 2.567037 0.000000 9 H 3.819350 4.301927 2.430035 0.000000 10 H 3.320974 4.902368 4.255704 2.559289 0.000000 11 H 2.178580 4.255751 4.902254 4.227672 2.306719 12 H 1.103582 2.430037 4.301896 4.908916 4.227720 13 H 2.791025 3.821893 2.903107 1.768859 2.459862 14 H 2.168568 3.425462 4.192033 4.144585 2.893691 15 H 3.301448 4.192224 3.425339 2.451321 1.767810 16 H 1.110828 2.903056 3.822022 3.866020 3.406485 11 12 13 14 15 11 H 0.000000 12 H 2.559275 0.000000 13 H 3.406349 3.865940 0.000000 14 H 1.767814 2.451257 3.869053 0.000000 15 H 2.893692 4.144607 3.081086 2.275220 0.000000 16 H 2.459834 1.768859 2.407241 3.081078 3.869182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809947 4.6165137 2.6887912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1099347332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000105 0.000000 -0.000151 Rot= 1.000000 -0.000001 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135739475496E-03 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=9.42D-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 0.000767942 0.000059336 0.001575398 2 6 0.000776488 -0.000067746 0.001582553 3 6 -0.000197470 -0.002411504 -0.002752970 4 6 -0.000514056 0.000003392 0.001324400 5 6 -0.000518869 0.000007117 0.001322739 6 6 -0.000188275 0.002408249 -0.002752230 7 1 0.000216844 -0.000129936 0.000456540 8 1 0.000218562 0.000129298 0.000458594 9 1 -0.000065776 0.000062052 -0.000738039 10 1 0.000087700 0.000042729 0.000276120 11 1 0.000086878 -0.000042541 0.000275882 12 1 -0.000065761 -0.000061169 -0.000736869 13 1 0.000011864 -0.000743140 -0.000327102 14 1 -0.000316239 -0.000063642 0.000180691 15 1 -0.000315581 0.000066069 0.000180869 16 1 0.000015749 0.000741437 -0.000326577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752970 RMS 0.000918321 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 = 0.025156140 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 = 4.42658 # 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 1.244883 0.666165 -0.288023 2 6 0 1.241213 -0.672975 -0.287932 3 6 0 0.090352 -1.372234 0.380731 4 6 0 -1.238705 -0.767859 -0.116785 5 6 0 -1.234497 0.774542 -0.116940 6 6 0 0.097822 1.371808 0.380459 7 1 0 2.011904 1.274090 -0.749555 8 1 0 2.004879 -1.285159 -0.749403 9 1 0 0.108680 -2.461252 0.199526 10 1 0 -2.070983 -1.145643 0.502944 11 1 0 -2.064710 1.156979 0.502706 12 1 0 0.122057 2.460665 0.198984 13 1 0 0.171115 -1.242447 1.481019 14 1 0 -1.424340 1.138785 -1.144936 15 1 0 -1.430537 -1.131276 -1.144703 16 1 0 0.177860 1.241857 1.480778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339145 0.000000 3 C 2.436236 1.503514 0.000000 4 C 2.872970 2.487627 1.542461 0.000000 5 C 2.487637 2.872923 2.571293 1.542406 0.000000 6 C 1.503512 2.436233 2.744053 2.571328 1.542467 7 H 1.082084 2.144324 3.460194 3.890555 3.344977 8 H 2.144325 1.082085 2.224904 3.344943 3.890492 9 H 3.362945 2.172137 1.104142 2.187025 3.517760 10 H 3.860472 3.437956 2.176614 1.104297 2.184279 11 H 3.437957 3.860436 3.325070 2.184274 1.104297 12 H 2.172129 3.362930 3.837337 3.517776 2.187020 13 H 2.815189 2.144434 1.110856 2.183073 2.932143 14 H 2.842959 3.334982 3.305627 2.174131 1.107018 15 H 3.335051 2.842947 2.167513 1.107018 2.174137 16 H 2.144438 2.815251 2.837470 2.932204 2.183080 6 7 8 9 10 6 C 0.000000 7 H 2.224903 0.000000 8 H 3.460192 2.559259 0.000000 9 H 3.837343 4.298348 2.424712 0.000000 10 H 3.325098 4.908547 4.266203 2.563946 0.000000 11 H 2.176611 4.266222 4.908499 4.231682 2.302631 12 H 1.104142 2.424708 4.298331 4.921935 4.231699 13 H 2.837417 3.833657 2.887784 1.769635 2.448062 14 H 2.167511 3.461562 4.217996 4.137390 2.890029 15 H 3.305667 4.218096 3.461506 2.438232 1.767801 16 H 1.110853 2.887757 3.833733 3.919108 3.422515 11 12 13 14 15 11 H 0.000000 12 H 2.563940 0.000000 13 H 3.422463 3.919063 0.000000 14 H 1.767803 2.438202 3.887336 0.000000 15 H 2.890025 4.137401 3.077672 2.270070 0.000000 16 H 2.448050 1.769633 2.484313 3.077668 3.887397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6665107 4.6144594 2.6680234 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9862111173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 -0.000001 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713785864718E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=2.82D-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=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644193 0.000057548 0.001279187 2 6 0.000647705 -0.000062590 0.001283379 3 6 -0.000140293 -0.001728947 -0.002150742 4 6 -0.000454831 -0.000024410 0.001010170 5 6 -0.000456673 0.000030123 0.001009489 6 6 -0.000132350 0.001727367 -0.002150610 7 1 0.000156093 -0.000088620 0.000344454 8 1 0.000156910 0.000088141 0.000345611 9 1 -0.000044994 0.000124402 -0.000556247 10 1 0.000091380 0.000038108 0.000214091 11 1 0.000090915 -0.000038296 0.000214028 12 1 -0.000045539 -0.000123581 -0.000555622 13 1 -0.000001632 -0.000567481 -0.000315286 14 1 -0.000256389 -0.000045540 0.000171393 15 1 -0.000256012 0.000047251 0.000171471 16 1 0.000001517 0.000566523 -0.000314763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150742 RMS 0.000706301 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 = 0.032978518 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68787 # 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 1.248945 0.665991 -0.280407 2 6 0 1.245293 -0.672827 -0.280295 3 6 0 0.089346 -1.381835 0.367426 4 6 0 -1.241648 -0.767646 -0.110724 5 6 0 -1.237448 0.774359 -0.110881 6 6 0 0.096862 1.381404 0.367155 7 1 0 2.027783 1.270494 -0.727682 8 1 0 2.020816 -1.281646 -0.727479 9 1 0 0.105556 -2.466321 0.157871 10 1 0 -2.066824 -1.143602 0.520170 11 1 0 -2.060572 1.154931 0.519927 12 1 0 0.118967 2.465740 0.157367 13 1 0 0.171783 -1.280546 1.470646 14 1 0 -1.443752 1.136614 -1.136588 15 1 0 -1.449931 -1.128983 -1.136354 16 1 0 0.178736 1.279906 1.470397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338822 0.000000 3 C 2.440891 1.502814 0.000000 4 C 2.878742 2.494517 1.541882 0.000000 5 C 2.494520 2.878723 2.576496 1.542010 0.000000 6 C 1.502813 2.440891 2.763250 2.576508 1.541884 7 H 1.082621 2.142182 3.462897 3.901772 3.359810 8 H 2.142183 1.082622 2.222483 3.359799 3.901747 9 H 3.363153 2.169703 1.104665 2.184628 3.518223 10 H 3.861330 3.439839 2.174662 1.104666 2.182811 11 H 3.439839 3.861320 3.328751 2.182809 1.104666 12 H 2.169699 3.363147 3.853419 3.518228 2.184625 13 H 2.831161 2.141855 1.110924 2.182106 2.951236 14 H 2.864462 3.352353 3.309838 2.172429 1.107187 15 H 3.352389 2.864463 2.166716 1.107187 2.172431 16 H 2.141858 2.831189 2.882604 2.951254 2.182108 6 7 8 9 10 6 C 0.000000 7 H 2.222482 0.000000 8 H 3.462897 2.552150 0.000000 9 H 3.853422 4.294526 2.419818 0.000000 10 H 3.328755 4.914347 4.276036 2.569062 0.000000 11 H 2.174661 4.276041 4.914331 4.235169 2.298541 12 H 1.104665 2.419815 4.294518 4.932079 4.235169 13 H 2.882583 3.845152 2.872400 1.770262 2.435882 14 H 2.166716 3.498096 4.244830 4.130026 2.886598 15 H 3.309857 4.244880 3.498081 2.425496 1.767722 16 H 1.110922 2.872389 3.845188 3.970176 3.437857 11 12 13 14 15 11 H 0.000000 12 H 2.569058 0.000000 13 H 3.437851 3.970157 0.000000 14 H 1.767722 2.425486 3.905161 0.000000 15 H 2.886591 4.130035 3.073984 2.265606 0.000000 16 H 2.435880 1.770260 2.560462 3.073983 3.905183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537553 4.6108988 2.6478480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8656090860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 -0.000001 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114988642531E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-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 0.000468767 0.000066665 0.000958806 2 6 0.000469761 -0.000069690 0.000960758 3 6 -0.000094634 -0.001210925 -0.001584312 4 6 -0.000330816 -0.000037495 0.000745034 5 6 -0.000331273 0.000040416 0.000744828 6 6 -0.000088509 0.001210322 -0.001584419 7 1 0.000090818 -0.000070072 0.000268526 8 1 0.000091212 0.000069828 0.000269070 9 1 -0.000031076 0.000160938 -0.000395697 10 1 0.000084906 0.000030963 0.000149833 11 1 0.000084650 -0.000031300 0.000149829 12 1 -0.000031924 -0.000160357 -0.000395436 13 1 -0.000006611 -0.000418757 -0.000294154 14 1 -0.000185629 -0.000035856 0.000150548 15 1 -0.000185391 0.000036995 0.000150573 16 1 -0.000004252 0.000418325 -0.000293787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584419 RMS 0.000517028 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 = 0.044975929 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94920 # 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 1.252976 0.665815 -0.272693 2 6 0 1.249333 -0.672673 -0.272570 3 6 0 0.088344 -1.391011 0.353980 4 6 0 -1.244550 -0.767436 -0.104625 5 6 0 -1.240354 0.774172 -0.104782 6 6 0 0.095909 1.390579 0.353709 7 1 0 2.043220 1.267115 -0.705313 8 1 0 2.036290 -1.278346 -0.705082 9 1 0 0.102536 -2.470190 0.116123 10 1 0 -2.062281 -1.141616 0.537534 11 1 0 -2.056043 1.152928 0.537290 12 1 0 0.115970 2.469618 0.115638 13 1 0 0.172353 -1.318599 1.459453 14 1 0 -1.463247 1.134560 -1.127843 15 1 0 -1.469413 -1.126815 -1.127609 16 1 0 0.179516 1.317932 1.459197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338493 0.000000 3 C 2.445326 1.502155 0.000000 4 C 2.884458 2.501327 1.541354 0.000000 5 C 2.501326 2.884451 2.581457 1.541614 0.000000 6 C 1.502154 2.445326 2.781600 2.581459 1.541354 7 H 1.083147 2.140164 3.465440 3.912756 3.374240 8 H 2.140164 1.083147 2.220089 3.374239 3.912747 9 H 3.362918 2.167324 1.105172 2.182371 3.518244 10 H 3.861891 3.441360 2.172804 1.105017 2.181370 11 H 3.441360 3.861891 3.332210 2.181370 1.105017 12 H 2.167323 3.362916 3.868077 3.518245 2.182370 13 H 2.847100 2.139394 1.111023 2.181223 2.970230 14 H 2.885978 3.369818 3.313871 2.170805 1.107345 15 H 3.369838 2.885986 2.165990 1.107345 2.170805 16 H 2.139396 2.847109 2.927146 2.970229 2.181224 6 7 8 9 10 6 C 0.000000 7 H 2.220089 0.000000 8 H 3.465441 2.545470 0.000000 9 H 3.868079 4.290509 2.415424 0.000000 10 H 3.332204 4.919532 4.284982 2.574709 0.000000 11 H 2.172804 4.284981 4.919530 4.238376 2.294553 12 H 1.105172 2.415423 4.290506 4.939826 4.238370 13 H 2.927142 3.856459 2.856762 1.770754 2.423808 14 H 2.165989 3.534319 4.271721 4.122299 2.883279 15 H 3.313882 4.271748 3.534324 2.412995 1.767601 16 H 1.111022 2.856760 3.856471 4.019906 3.453185 11 12 13 14 15 11 H 0.000000 12 H 2.574705 0.000000 13 H 3.453199 4.019901 0.000000 14 H 1.767601 2.412996 3.922662 0.000000 15 H 2.883271 4.122309 3.070027 2.261384 0.000000 16 H 2.423811 1.770754 2.636541 3.070027 3.922667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6417248 4.6071257 2.6284637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7494901787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 -0.000001 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145959075036E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-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 0.000291028 0.000076458 0.000666838 2 6 0.000290944 -0.000078149 0.000667484 3 6 -0.000052163 -0.000809465 -0.001063837 4 6 -0.000200339 -0.000049743 0.000508301 5 6 -0.000200247 0.000051140 0.000508258 6 6 -0.000047887 0.000809271 -0.001064003 7 1 0.000031764 -0.000057002 0.000197176 8 1 0.000032010 0.000056968 0.000197370 9 1 -0.000019306 0.000187011 -0.000253634 10 1 0.000075065 0.000024190 0.000090870 11 1 0.000074908 -0.000024558 0.000090883 12 1 -0.000020326 -0.000186684 -0.000253549 13 1 -0.000010289 -0.000290949 -0.000272870 14 1 -0.000118335 -0.000028422 0.000126693 15 1 -0.000118165 0.000029118 0.000126698 16 1 -0.000008660 0.000290814 -0.000272678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064003 RMS 0.000351989 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 = 0.065926762 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21054 # 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 1.256823 0.665641 -0.264887 2 6 0 1.253182 -0.672518 -0.264760 3 6 0 0.087361 -1.399937 0.340458 4 6 0 -1.247282 -0.767241 -0.098497 5 6 0 -1.243088 0.773995 -0.098654 6 6 0 0.094974 1.399507 0.340187 7 1 0 2.058006 1.263867 -0.682682 8 1 0 2.051098 -1.275174 -0.682440 9 1 0 0.099631 -2.472990 0.074177 10 1 0 -2.057358 -1.139676 0.554848 11 1 0 -2.051132 1.150967 0.554605 12 1 0 0.113081 2.472426 0.073700 13 1 0 0.172845 -1.356945 1.447464 14 1 0 -1.482529 1.132555 -1.118785 15 1 0 -1.488683 -1.124701 -1.118552 16 1 0 0.180219 1.356263 1.447201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338164 0.000000 3 C 2.449631 1.501521 0.000000 4 C 2.889875 2.507775 1.540862 0.000000 5 C 2.507773 2.889872 2.586290 1.541243 0.000000 6 C 1.501521 2.449631 2.799454 2.586289 1.540862 7 H 1.083661 2.138220 3.467867 3.923213 3.387961 8 H 2.138220 1.083661 2.217690 3.387964 3.923209 9 H 3.362300 2.165008 1.105667 2.180268 3.517909 10 H 3.861985 3.442335 2.171064 1.105346 2.179963 11 H 3.442335 3.861988 3.335584 2.179963 1.105346 12 H 2.165008 3.362300 3.881626 3.517910 2.180268 13 H 2.863216 2.137119 1.111134 2.180483 2.989357 14 H 2.907094 3.386999 3.317749 2.169230 1.107504 15 H 3.387015 2.907104 2.165266 1.107503 2.169229 16 H 2.137120 2.863217 2.971555 2.989350 2.180483 6 7 8 9 10 6 C 0.000000 7 H 2.217690 0.000000 8 H 3.467867 2.539050 0.000000 9 H 3.881626 4.286277 2.411527 0.000000 10 H 3.335576 4.923892 4.292861 2.580963 0.000000 11 H 2.171064 4.292859 4.923894 4.241422 2.290652 12 H 1.105667 2.411527 4.286276 4.945435 4.241415 13 H 2.971557 3.867817 2.840953 1.771111 2.412006 14 H 2.165266 3.569708 4.298148 4.114164 2.880020 15 H 3.317757 4.298167 3.569718 2.400672 1.767451 16 H 1.111133 2.840954 3.867819 4.068768 3.468826 11 12 13 14 15 11 H 0.000000 12 H 2.580958 0.000000 13 H 3.468846 4.068769 0.000000 14 H 1.767451 2.400676 3.939988 0.000000 15 H 2.880012 4.114175 3.065787 2.257265 0.000000 16 H 2.412012 1.771111 2.713218 3.065788 3.939988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6297009 4.6038869 2.6099294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6380236990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 -0.000001 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165803612998E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=8.44D-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 0.000135758 0.000085253 0.000406579 2 6 0.000135329 -0.000085992 0.000406708 3 6 -0.000015166 -0.000483635 -0.000598707 4 6 -0.000087143 -0.000060279 0.000299080 5 6 -0.000086853 0.000060831 0.000299068 6 6 -0.000012567 0.000483537 -0.000598827 7 1 -0.000016710 -0.000045871 0.000131178 8 1 -0.000016502 0.000046024 0.000131218 9 1 -0.000009396 0.000206441 -0.000127337 10 1 0.000063797 0.000018297 0.000039284 11 1 0.000063694 -0.000018636 0.000039292 12 1 -0.000010523 -0.000206308 -0.000127300 13 1 -0.000013442 -0.000177608 -0.000253078 14 1 -0.000058971 -0.000022147 0.000102931 15 1 -0.000058844 0.000022492 0.000102926 16 1 -0.000012462 0.000177602 -0.000253015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598827 RMS 0.000212041 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 = 0.108957683 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47188 # 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 1.260433 0.665469 -0.256991 2 6 0 1.256794 -0.672365 -0.256863 3 6 0 0.086402 -1.408667 0.326882 4 6 0 -1.249801 -0.767066 -0.092344 5 6 0 -1.245608 0.773835 -0.092502 6 6 0 0.094063 1.408240 0.326609 7 1 0 2.072076 1.260719 -0.659893 8 1 0 2.065187 -1.272098 -0.659650 9 1 0 0.096851 -2.474742 0.032024 10 1 0 -2.052056 -1.137775 0.572061 11 1 0 -2.045841 1.149040 0.571818 12 1 0 0.110311 2.474185 0.031548 13 1 0 0.173251 -1.395658 1.434653 14 1 0 -1.501505 1.130582 -1.109444 15 1 0 -1.507648 -1.122622 -1.109211 16 1 0 0.180836 1.394969 1.434383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337839 0.000000 3 C 2.453834 1.500905 0.000000 4 C 2.894916 2.513772 1.540403 0.000000 5 C 2.513770 2.894913 2.591033 1.540907 0.000000 6 C 1.500905 2.453833 2.816918 2.591032 1.540403 7 H 1.084167 2.136336 3.470194 3.933051 3.400885 8 H 2.136336 1.084167 2.215285 3.400888 3.933048 9 H 3.361306 2.162749 1.106149 2.178324 3.517237 10 H 3.861554 3.442704 2.169447 1.105655 2.178590 11 H 3.442704 3.861557 3.338910 2.178590 1.105655 12 H 2.162750 3.361306 3.894141 3.517238 2.178324 13 H 2.879560 2.135051 1.111246 2.179891 3.008665 14 H 2.927679 3.403780 3.321486 2.167698 1.107665 15 H 3.403795 2.927690 2.164527 1.107665 2.167697 16 H 2.135051 2.879560 3.015933 3.008657 2.179891 6 7 8 9 10 6 C 0.000000 7 H 2.215285 0.000000 8 H 3.470194 2.532826 0.000000 9 H 3.894141 4.281814 2.408134 0.000000 10 H 3.338901 4.927367 4.299633 2.587841 0.000000 11 H 2.169447 4.299631 4.927370 4.244326 2.286824 12 H 1.106148 2.408135 4.281814 4.948945 4.244319 13 H 3.015937 3.879304 2.825029 1.771334 2.400534 14 H 2.164527 3.604096 4.323942 4.105611 2.876805 15 H 3.321493 4.323959 3.604108 2.388526 1.767281 16 H 1.111246 2.825032 3.879304 4.116834 3.484853 11 12 13 14 15 11 H 0.000000 12 H 2.587836 0.000000 13 H 3.484874 4.116837 0.000000 14 H 1.767281 2.388531 3.957161 0.000000 15 H 2.876797 4.105623 3.061243 2.253212 0.000000 16 H 2.400540 1.771334 2.790638 3.061245 3.957159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174734 4.6014196 2.5922519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5312758661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 -0.000001 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175943585927E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.94D-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=4.88D-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=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000011829 0.000092968 0.000176399 2 6 0.000011327 -0.000093013 0.000176433 3 6 0.000015787 -0.000212401 -0.000191565 4 6 0.000001023 -0.000068586 0.000116401 5 6 0.000001391 0.000068601 0.000116387 6 6 0.000016936 0.000212265 -0.000191612 7 1 -0.000055105 -0.000036312 0.000072437 8 1 -0.000054916 0.000036633 0.000072437 9 1 -0.000001228 0.000219733 -0.000015505 10 1 0.000052124 0.000013292 -0.000004879 11 1 0.000052051 -0.000013577 -0.000004875 12 1 -0.000002425 -0.000219702 -0.000015465 13 1 -0.000016079 -0.000075592 -0.000233964 14 1 -0.000008571 -0.000016719 0.000080665 15 1 -0.000008479 0.000016782 0.000080662 16 1 -0.000015664 0.000075629 -0.000233956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233964 RMS 0.000105835 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 = 0.227293817 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73325 # 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 1.234023 0.708065 -0.278586 2 6 0 1.229818 -0.714709 -0.278669 3 6 0 0.366232 -1.415841 0.518646 4 6 0 -1.500923 -0.679746 -0.256114 5 6 0 -1.497662 0.687400 -0.256417 6 6 0 0.374478 1.414287 0.518502 7 1 0 1.818399 1.215221 -1.046298 8 1 0 1.810658 -1.225233 -1.046820 9 1 0 0.237726 -2.484313 0.409155 10 1 0 -2.003771 -1.244326 0.519540 11 1 0 -1.997156 1.254825 0.519243 12 1 0 0.251976 2.483414 0.408593 13 1 0 0.021368 -1.036000 1.475709 14 1 0 -1.305988 1.249020 -1.163162 15 1 0 -1.312454 -1.242671 -1.162715 16 1 0 0.026828 1.036549 1.475364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422780 0.000000 3 C 2.428913 1.368605 0.000000 4 C 3.066995 2.731058 2.151361 0.000000 5 C 2.731853 3.066847 2.915210 1.367150 0.000000 6 C 1.368546 2.428932 2.830140 2.915841 2.152620 7 H 1.089993 2.158775 3.388263 3.902972 3.449459 8 H 2.158780 1.089984 2.138546 3.448092 3.902292 9 H 3.414216 2.142159 1.081727 2.592671 3.676183 10 H 3.864213 3.372496 2.376201 1.083164 2.142387 11 H 3.372832 3.863818 3.566240 2.142427 1.083105 12 H 2.142078 3.414161 3.902481 3.676965 2.594058 13 H 2.754968 2.154396 1.085901 2.333130 2.877120 14 H 2.743495 3.326992 3.567392 2.140298 1.083670 15 H 3.327402 2.742887 2.382215 1.083665 2.140292 16 H 2.154429 2.755126 2.654190 2.877100 2.333461 6 7 8 9 10 6 C 0.000000 7 H 2.138489 0.000000 8 H 3.388201 2.440466 0.000000 9 H 3.902529 4.278250 2.485812 0.000000 10 H 3.567112 4.807307 4.123556 2.563993 0.000000 11 H 2.376989 4.124433 4.806526 4.357519 2.499160 12 H 1.081721 2.485700 4.278057 4.967747 4.358525 13 H 2.654211 3.828555 3.098470 1.811617 2.249188 14 H 2.383122 3.126755 3.981073 4.335090 3.087905 15 H 3.568144 3.982088 3.125310 2.532886 1.818764 16 H 1.085878 3.098456 3.828723 3.684799 3.199894 11 12 13 14 15 11 H 0.000000 12 H 2.565203 0.000000 13 H 3.199554 3.684860 0.000000 14 H 1.818855 2.534047 3.734545 0.000000 15 H 3.087926 4.335915 2.963625 2.491699 0.000000 16 H 2.249071 1.811659 2.072556 2.963674 3.734700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834074 3.8274389 2.4374470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259352784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000862 -0.000002 -0.002907 Rot= 0.999999 0.000005 0.001456 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111873547299 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.29D-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=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-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 -0.000123274 0.002589129 0.000627588 2 6 -0.000159246 -0.002594143 0.000639218 3 6 0.010121006 -0.003858433 0.003834769 4 6 -0.010500732 0.002460766 -0.004165293 5 6 -0.010418407 -0.002412380 -0.004158559 6 6 0.010093942 0.003808625 0.003821895 7 1 -0.000244614 -0.000163136 -0.000305761 8 1 -0.000226946 0.000163263 -0.000289244 9 1 0.000410870 -0.000210349 0.000269416 10 1 0.000461432 -0.000022870 0.000058084 11 1 0.000454493 0.000030190 0.000056100 12 1 0.000409105 0.000203455 0.000280391 13 1 -0.000494647 0.000071948 -0.000614595 14 1 0.000358871 0.000025873 0.000296852 15 1 0.000357016 -0.000024213 0.000271733 16 1 -0.000498869 -0.000067725 -0.000622593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010500732 RMS 0.003371638 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 = 0.000020935 at pt 21 Maximum DWI gradient std dev = 0.032861578 at pt 22 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.26117 # 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 1.233479 0.712730 -0.277206 2 6 0 1.229252 -0.719365 -0.277262 3 6 0 0.383410 -1.421988 0.524390 4 6 0 -1.518291 -0.674655 -0.263010 5 6 0 -1.514917 0.682403 -0.263268 6 6 0 0.391619 1.420326 0.524215 7 1 0 1.814429 1.212626 -1.052483 8 1 0 1.806956 -1.222637 -1.052766 9 1 0 0.246925 -2.489073 0.414717 10 1 0 -1.997146 -1.246456 0.522158 11 1 0 -1.990526 1.256963 0.521820 12 1 0 0.261155 2.488120 0.414271 13 1 0 0.011209 -1.033959 1.467475 14 1 0 -1.299309 1.251104 -1.159949 15 1 0 -1.305901 -1.244686 -1.159642 16 1 0 0.016637 1.034538 1.467093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432101 0.000000 3 C 2.433556 1.360799 0.000000 4 C 3.081765 2.747943 2.189743 0.000000 5 C 2.748598 3.081494 2.941515 1.357062 0.000000 6 C 1.360770 2.433571 2.842326 2.942180 2.190785 7 H 1.090162 2.162404 3.387556 3.910514 3.462447 8 H 2.162410 1.090153 2.133927 3.461397 3.909901 9 H 3.421050 2.139081 1.081353 2.620575 3.690800 10 H 3.861908 3.365493 2.387020 1.082935 2.137741 11 H 3.365835 3.861525 3.579436 2.137782 1.082907 12 H 2.139057 3.421021 3.913568 3.691650 2.621850 13 H 2.754774 2.150978 1.085592 2.337316 2.875835 14 H 2.735708 3.324981 3.579660 2.135649 1.083487 15 H 3.325450 2.735243 2.391897 1.083510 2.135614 16 H 2.151010 2.754884 2.656640 2.875865 2.337478 6 7 8 9 10 6 C 0.000000 7 H 2.133894 0.000000 8 H 3.387522 2.435275 0.000000 9 H 3.913607 4.279290 2.488185 0.000000 10 H 3.580213 4.801530 4.117299 2.567391 0.000000 11 H 2.387742 4.118020 4.800898 4.364681 2.503428 12 H 1.081338 2.488154 4.279184 4.977212 4.365618 13 H 2.656683 3.827393 3.100310 1.811413 2.229859 14 H 2.392548 3.115830 3.972376 4.342733 3.090997 15 H 3.580396 3.973201 3.114769 2.537394 1.818317 16 H 1.085570 3.100328 3.827502 3.684611 3.186088 11 12 13 14 15 11 H 0.000000 12 H 2.568537 0.000000 13 H 3.185833 3.684664 0.000000 14 H 1.818286 2.538390 3.720528 0.000000 15 H 3.090999 4.343581 2.946341 2.495798 0.000000 16 H 2.229735 1.811387 2.068504 2.946178 3.720713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606303 3.7812814 2.4150461 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316233998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000343 0.000001 -0.000125 Rot= 1.000000 -0.000001 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109537333960 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.000025404 0.003475766 0.000848651 2 6 -0.000033174 -0.003470147 0.000864243 3 6 0.015332993 -0.005946616 0.005805360 4 6 -0.016056168 0.003422229 -0.006380006 5 6 -0.016013701 -0.003327440 -0.006355987 6 6 0.015325955 0.005850092 0.005786436 7 1 -0.000281683 -0.000218986 -0.000433403 8 1 -0.000274741 0.000220067 -0.000429321 9 1 0.000830375 -0.000405055 0.000503513 10 1 0.000434945 -0.000089214 0.000079106 11 1 0.000436387 0.000087707 0.000080088 12 1 0.000832169 0.000400361 0.000505643 13 1 -0.000631373 0.000051304 -0.000720930 14 1 0.000379084 0.000083753 0.000285024 15 1 0.000374745 -0.000084867 0.000282878 16 1 -0.000630409 -0.000048954 -0.000721294 ------------------------------------------------------------------- Cartesian Forces: Max 0.016056168 RMS 0.005115380 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 = 0.000017231 at pt 45 Maximum DWI gradient std dev = 0.020602261 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # 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 1.233471 0.716512 -0.276245 2 6 0 1.229234 -0.723143 -0.276286 3 6 0 0.400374 -1.428532 0.530635 4 6 0 -1.536034 -0.670779 -0.270044 5 6 0 -1.532625 0.678632 -0.270278 6 6 0 0.408579 1.426764 0.530443 7 1 0 1.811376 1.210058 -1.058107 8 1 0 1.803966 -1.220051 -1.058349 9 1 0 0.259178 -2.494736 0.421777 10 1 0 -1.993327 -1.248275 0.523512 11 1 0 -1.986681 1.258768 0.523182 12 1 0 0.273436 2.493716 0.421351 13 1 0 0.003388 -1.033316 1.460227 14 1 0 -1.295306 1.252877 -1.157699 15 1 0 -1.301946 -1.246470 -1.157409 16 1 0 0.008829 1.033930 1.459839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439662 0.000000 3 C 2.438508 1.354882 0.000000 4 C 3.097544 2.765771 2.228218 0.000000 5 C 2.766361 3.097236 2.969526 1.349415 0.000000 6 C 1.354861 2.438521 2.855307 2.970183 2.229154 7 H 1.090354 2.165041 3.387800 3.919662 3.476411 8 H 2.165047 1.090347 2.130353 3.475446 3.919042 9 H 3.427622 2.137017 1.081007 2.651079 3.709415 10 H 3.861635 3.361598 2.400489 1.082750 2.134319 11 H 3.361919 3.861247 3.594394 2.134348 1.082729 12 H 2.136998 3.427598 3.925822 3.710288 2.652307 13 H 2.755057 2.148112 1.085327 2.344161 2.878324 14 H 2.731183 3.324883 3.593850 2.132213 1.083325 15 H 3.325370 2.730773 2.404274 1.083344 2.132189 16 H 2.148136 2.755145 2.660910 2.878390 2.344274 6 7 8 9 10 6 C 0.000000 7 H 2.130327 0.000000 8 H 3.387771 2.430121 0.000000 9 H 3.925848 4.280756 2.490374 0.000000 10 H 3.595140 4.797988 4.113698 2.576392 0.000000 11 H 2.401155 4.114376 4.797373 4.375266 2.507051 12 H 1.080995 2.490348 4.280666 4.988472 4.376202 13 H 2.660953 3.826690 3.101641 1.810954 2.215968 14 H 2.404846 3.108574 3.966198 4.353822 3.093455 15 H 3.594567 3.967009 3.107603 2.547372 1.817555 16 H 1.085310 3.101653 3.826776 3.686696 3.177073 11 12 13 14 15 11 H 0.000000 12 H 2.577517 0.000000 13 H 3.176803 3.686752 0.000000 14 H 1.817524 2.548339 3.710367 0.000000 15 H 3.093455 4.354687 2.932806 2.499355 0.000000 16 H 2.215838 1.810925 2.067253 2.932612 3.710571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352359 3.7316193 2.3908433 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4977383019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000376 -0.000001 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106572761243 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.30D-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=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426557 0.003233098 0.000641092 2 6 0.000420755 -0.003231504 0.000655863 3 6 0.017290532 -0.007061078 0.006937000 4 6 -0.018606326 0.002898496 -0.007368820 5 6 -0.018567913 -0.002789064 -0.007346324 6 6 0.017289066 0.006953899 0.006918216 7 1 -0.000232791 -0.000234000 -0.000450299 8 1 -0.000227983 0.000235458 -0.000447229 9 1 0.001223997 -0.000542583 0.000695908 10 1 0.000204022 -0.000099645 -0.000002546 11 1 0.000206105 0.000099221 -0.000001776 12 1 0.001226515 0.000535724 0.000697394 13 1 -0.000503799 -0.000056221 -0.000662989 14 1 0.000178451 0.000094084 0.000199390 15 1 0.000175133 -0.000094078 0.000198167 16 1 -0.000502322 0.000058193 -0.000663048 ------------------------------------------------------------------- Cartesian Forces: Max 0.018606326 RMS 0.005838823 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 = 0.000010736 at pt 45 Maximum DWI gradient std dev = 0.011137279 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78353 # 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 1.233943 0.719507 -0.275632 2 6 0 1.229701 -0.726136 -0.275660 3 6 0 0.417073 -1.435329 0.537243 4 6 0 -1.554047 -0.667992 -0.277159 5 6 0 -1.550605 0.675951 -0.277373 6 6 0 0.425278 1.433458 0.537033 7 1 0 1.809241 1.207573 -1.063133 8 1 0 1.801878 -1.217552 -1.063346 9 1 0 0.274657 -2.501231 0.430246 10 1 0 -1.992676 -1.249806 0.523472 11 1 0 -1.986003 1.260302 0.523151 12 1 0 0.288945 2.500125 0.429834 13 1 0 -0.001738 -1.034200 1.454320 14 1 0 -1.294347 1.254374 -1.156552 15 1 0 -1.301023 -1.247962 -1.156273 16 1 0 0.003721 1.034835 1.453928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445650 0.000000 3 C 2.443637 1.350603 0.000000 4 C 3.114168 2.784356 2.266577 0.000000 5 C 2.784889 3.113832 2.998809 1.343947 0.000000 6 C 1.350589 2.443647 2.868798 2.999455 2.267419 7 H 1.090566 2.166845 3.388845 3.930294 3.491219 8 H 2.166850 1.090561 2.127674 3.490320 3.929662 9 H 3.433896 2.135737 1.080684 2.684278 3.731862 10 H 3.863655 3.361034 2.416919 1.082549 2.131975 11 H 3.361334 3.863261 3.611288 2.131995 1.082532 12 H 2.135721 3.433876 3.939004 3.732750 2.685460 13 H 2.755926 2.145734 1.085052 2.354101 2.884851 14 H 2.730266 3.327043 3.610042 2.129851 1.083142 15 H 3.327538 2.729898 2.419701 1.083156 2.129835 16 H 2.145753 2.755997 2.666999 2.884948 2.354173 6 7 8 9 10 6 C 0.000000 7 H 2.127654 0.000000 8 H 3.388818 2.425136 0.000000 9 H 3.939018 4.282564 2.492198 0.000000 10 H 3.612006 4.796936 4.113109 2.591439 0.000000 11 H 2.417530 4.113752 4.796329 4.389573 2.510117 12 H 1.080674 2.492176 4.282484 5.001376 4.390506 13 H 2.667038 3.826586 3.102464 1.810332 2.208347 14 H 2.420209 3.105347 3.963043 4.368555 3.095328 15 H 3.610735 3.963845 3.104440 2.563298 1.816571 16 H 1.085038 3.102473 3.826654 3.691219 3.173473 11 12 13 14 15 11 H 0.000000 12 H 2.592538 0.000000 13 H 3.173188 3.691276 0.000000 14 H 1.816542 2.564241 3.704735 0.000000 15 H 3.095327 4.369426 2.923873 2.502344 0.000000 16 H 2.208208 1.810303 2.069042 2.923660 3.704952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078721 3.6790983 2.3651784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273110813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000401 -0.000001 -0.000060 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103389862851 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-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=6.40D-09 Max=4.01D-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 0.000811696 0.002652866 0.000418934 2 6 0.000809150 -0.002654001 0.000432162 3 6 0.017515790 -0.007343165 0.007304815 4 6 -0.019278003 0.002143390 -0.007604652 5 6 -0.019243235 -0.002030463 -0.007585230 6 6 0.017519012 0.007235697 0.007287040 7 1 -0.000157351 -0.000227331 -0.000409193 8 1 -0.000153569 0.000228468 -0.000407044 9 1 0.001536708 -0.000620141 0.000826699 10 1 -0.000079057 -0.000093049 -0.000105932 11 1 -0.000076801 0.000094126 -0.000104983 12 1 0.001539406 0.000611417 0.000827643 13 1 -0.000293296 -0.000181580 -0.000527521 14 1 -0.000078114 0.000087693 0.000087868 15 1 -0.000080877 -0.000086440 0.000086973 16 1 -0.000291459 0.000182514 -0.000527581 ------------------------------------------------------------------- Cartesian Forces: Max 0.019278003 RMS 0.005979956 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 = 0.000006161 at pt 34 Maximum DWI gradient std dev = 0.007651836 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04475 # 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 1.234763 0.721865 -0.275239 2 6 0 1.230519 -0.728496 -0.275254 3 6 0 0.433494 -1.442161 0.544013 4 6 0 -1.572174 -0.665994 -0.284288 5 6 0 -1.568702 0.674059 -0.284485 6 6 0 0.441703 1.440189 0.543787 7 1 0 1.807940 1.205184 -1.067525 8 1 0 1.800615 -1.215152 -1.067715 9 1 0 0.293145 -2.508333 0.439877 10 1 0 -1.995023 -1.251092 0.522143 11 1 0 -1.988323 1.261608 0.521833 12 1 0 0.307462 2.507122 0.439473 13 1 0 -0.004353 -1.036524 1.449812 14 1 0 -1.296262 1.255630 -1.156466 15 1 0 -1.302967 -1.249199 -1.156196 16 1 0 0.001127 1.037167 1.449418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450367 0.000000 3 C 2.448717 1.347504 0.000000 4 C 3.131315 2.803405 2.304608 0.000000 5 C 2.803888 3.130956 3.028792 1.340057 0.000000 6 C 1.347493 2.448725 2.882361 3.029425 2.305367 7 H 1.090800 2.168000 3.390367 3.942073 3.506702 8 H 2.168004 1.090796 2.125611 3.505857 3.941429 9 H 3.439798 2.134924 1.080400 2.719934 3.757498 10 H 3.867802 3.363491 2.436120 1.082346 2.130400 11 H 3.363768 3.867404 3.629883 2.130413 1.082333 12 H 2.134911 3.439782 3.952676 3.758395 2.721071 13 H 2.757380 2.143746 1.084769 2.366952 2.895008 14 H 2.732682 3.331353 3.627914 2.128253 1.082959 15 H 3.331854 2.732351 2.437876 1.082970 2.128242 16 H 2.143762 2.757438 2.674652 2.895129 2.366988 6 7 8 9 10 6 C 0.000000 7 H 2.125596 0.000000 8 H 3.390342 2.420347 0.000000 9 H 3.952681 4.284515 2.493515 0.000000 10 H 3.630578 4.798214 4.115314 2.612113 0.000000 11 H 2.436678 4.115927 4.797609 4.407297 2.512709 12 H 1.080393 2.493496 4.284442 5.015475 4.408225 13 H 2.674687 3.827093 3.102863 1.809612 2.206667 14 H 2.438329 3.105885 3.962737 4.386563 3.096716 15 H 3.628584 3.963534 3.105029 2.584654 1.815425 16 H 1.084758 3.102870 3.827147 3.697975 3.174994 11 12 13 14 15 11 H 0.000000 12 H 2.613182 0.000000 13 H 3.174696 3.698032 0.000000 14 H 1.815399 2.585573 3.703469 0.000000 15 H 3.096715 4.387436 2.919402 2.504838 0.000000 16 H 2.206514 1.809585 2.073698 2.919174 3.703695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797130 3.6247945 2.3386396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302407549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000421 -0.000001 -0.000026 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100209741895 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065727 0.002054984 0.000272822 2 6 0.001065831 -0.002058086 0.000284414 3 6 0.016860706 -0.007094808 0.007173155 4 6 -0.018883878 0.001501269 -0.007412129 5 6 -0.018853308 -0.001391183 -0.007395907 6 6 0.016866994 0.006992459 0.007157240 7 1 -0.000084221 -0.000211252 -0.000346517 8 1 -0.000081076 0.000211983 -0.000344871 9 1 0.001749193 -0.000644027 0.000894610 10 1 -0.000332469 -0.000080705 -0.000197258 11 1 -0.000330218 0.000083076 -0.000196271 12 1 0.001751768 0.000634013 0.000895166 13 1 -0.000087710 -0.000290115 -0.000377064 14 1 -0.000309649 0.000075378 -0.000014723 15 1 -0.000312024 -0.000072966 -0.000015463 16 1 -0.000085663 0.000289981 -0.000377204 ------------------------------------------------------------------- Cartesian Forces: Max 0.018883878 RMS 0.005804675 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= -0.0001439512 Current lowest Hessian eigenvalue = 0.0000208499 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003503 at pt 34 Maximum DWI gradient std dev = 0.005487718 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30600 # 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 1.235839 0.723722 -0.274964 2 6 0 1.231596 -0.730357 -0.274969 3 6 0 0.449650 -1.448874 0.550809 4 6 0 -1.590322 -0.664545 -0.291385 5 6 0 -1.586823 0.672715 -0.291567 6 6 0 0.457867 1.446804 0.550569 7 1 0 1.807358 1.202885 -1.071307 8 1 0 1.800067 -1.212847 -1.071481 9 1 0 0.314275 -2.515805 0.450381 10 1 0 -2.000044 -1.252177 0.519702 11 1 0 -1.993318 1.262726 0.519403 12 1 0 0.328621 2.514475 0.449983 13 1 0 -0.004783 -1.040119 1.446633 14 1 0 -1.300707 1.256684 -1.157329 15 1 0 -1.307439 -1.250221 -1.157067 16 1 0 0.000721 1.040759 1.446235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454085 0.000000 3 C 2.453603 1.345219 0.000000 4 C 3.148768 2.822733 2.342210 0.000000 5 C 2.823172 3.148392 3.059078 1.337264 0.000000 6 C 1.345212 2.453609 2.895689 3.059699 2.342897 7 H 1.091051 2.168658 3.392117 3.954719 3.522718 8 H 2.168661 1.091048 2.123949 3.521920 3.954065 9 H 3.445279 2.134347 1.080165 2.757693 3.785673 10 H 3.873836 3.368574 2.457775 1.082149 2.129346 11 H 3.368828 3.873432 3.649911 2.129355 1.082138 12 H 2.134336 3.445265 3.966478 3.786573 2.758787 13 H 2.759380 2.142078 1.084477 2.382372 2.908263 14 H 2.738007 3.337581 3.647126 2.127171 1.082786 15 H 3.338086 2.737710 2.458387 1.082795 2.127164 16 H 2.142092 2.759429 2.683579 2.908402 2.382375 6 7 8 9 10 6 C 0.000000 7 H 2.123937 0.000000 8 H 3.392092 2.415742 0.000000 9 H 3.966476 4.286431 2.494262 0.000000 10 H 3.650585 4.801557 4.119982 2.637733 0.000000 11 H 2.458284 4.120568 4.800952 4.427985 2.514911 12 H 1.080159 2.494245 4.286366 5.030301 4.428906 13 H 2.683610 3.828178 3.102937 1.808858 2.210257 14 H 2.458789 3.109721 3.964940 4.407332 3.097723 15 H 3.647776 3.965734 3.108909 2.610660 1.814183 16 H 1.084469 3.102941 3.828221 3.706641 3.181050 11 12 13 14 15 11 H 0.000000 12 H 2.638768 0.000000 13 H 3.180743 3.706698 0.000000 14 H 1.814160 2.611551 3.706123 0.000000 15 H 3.097722 4.408201 2.918957 2.506914 0.000000 16 H 2.210086 1.808833 2.080885 2.918713 3.706353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516248 3.5695325 2.3116645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151001024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000435 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971497099533E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-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=4.16D-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 0.001210274 0.001546777 0.000202679 2 6 0.001212207 -0.001551191 0.000212733 3 6 0.015782354 -0.006552872 0.006755211 4 6 -0.017919496 0.001036224 -0.006989866 5 6 -0.017893605 -0.000932299 -0.006976653 6 6 0.015790449 0.006458119 0.006741538 7 1 -0.000024685 -0.000192074 -0.000281944 8 1 -0.000021984 0.000192431 -0.000280607 9 1 0.001862416 -0.000626378 0.000908528 10 1 -0.000525713 -0.000067608 -0.000263306 11 1 -0.000523584 0.000070933 -0.000262358 12 1 0.001864707 0.000615661 0.000908801 13 1 0.000077504 -0.000368194 -0.000241846 14 1 -0.000484224 0.000062175 -0.000095096 15 1 -0.000486283 -0.000058912 -0.000095746 16 1 0.000079665 0.000367208 -0.000242068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017919496 RMS 0.005465668 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 = 0.000001973 at pt 34 Maximum DWI gradient std dev = 0.004115829 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56727 # 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 1.237117 0.725187 -0.274738 2 6 0 1.232876 -0.731827 -0.274733 3 6 0 0.465568 -1.455372 0.557547 4 6 0 -1.608449 -0.663470 -0.298425 5 6 0 -1.604927 0.671745 -0.298595 6 6 0 0.473793 1.453208 0.557294 7 1 0 1.807375 1.200664 -1.074548 8 1 0 1.800114 -1.210624 -1.074706 9 1 0 0.337603 -2.523431 0.461473 10 1 0 -2.007361 -1.253096 0.516347 11 1 0 -2.000610 1.263691 0.516059 12 1 0 0.351976 2.521968 0.461077 13 1 0 -0.003392 -1.044777 1.444639 14 1 0 -1.307277 1.257570 -1.159001 15 1 0 -1.314034 -1.251064 -1.158746 16 1 0 0.002138 1.045403 1.444237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457021 0.000000 3 C 2.458216 1.343491 0.000000 4 C 3.166414 2.842246 2.379358 0.000000 5 C 2.842646 3.166024 3.089426 1.335219 0.000000 6 C 1.343485 2.458221 2.908592 3.090034 2.379980 7 H 1.091315 2.168934 3.393923 3.968024 3.539161 8 H 2.168936 1.091313 2.122538 3.538403 3.967362 9 H 3.450313 2.133860 1.079979 2.797145 3.815793 10 H 3.881502 3.375894 2.481530 1.081963 2.128637 11 H 3.376125 3.881091 3.671111 2.128643 1.081955 12 H 2.133850 3.450302 3.980131 3.816690 2.798195 13 H 2.761864 2.140685 1.084179 2.399973 2.924076 14 H 2.745777 3.345446 3.667366 2.126427 1.082629 15 H 3.345954 2.745512 2.480804 1.082636 2.126423 16 H 2.140697 2.761904 2.693485 2.924227 2.399946 6 7 8 9 10 6 C 0.000000 7 H 2.122528 0.000000 8 H 3.393899 2.411299 0.000000 9 H 3.980124 4.288179 2.494444 0.000000 10 H 3.671769 4.806672 4.126757 2.667511 0.000000 11 H 2.481993 4.127318 4.806066 4.451125 2.516796 12 H 1.079975 2.494429 4.288120 5.045420 4.452037 13 H 2.693513 3.829776 3.102779 1.808124 2.218336 14 H 2.481160 3.116317 3.969253 4.430298 3.098444 15 H 3.667998 3.970045 3.115544 2.640441 1.812910 16 H 1.084173 3.102783 3.829810 3.716845 3.190951 11 12 13 14 15 11 H 0.000000 12 H 2.668510 0.000000 13 H 3.190636 3.716900 0.000000 14 H 1.812891 2.641302 3.712123 0.000000 15 H 3.098443 4.431161 2.921977 2.508644 0.000000 16 H 2.218144 1.808102 2.090187 2.921717 3.712356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241848 3.5138857 2.2845478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885418014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000443 -0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942717168967E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=6.20D-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=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284924 0.001145345 0.000183638 2 6 0.001287964 -0.001150628 0.000192283 3 6 0.014520976 -0.005877517 0.006197648 4 6 -0.016675669 0.000717090 -0.006455729 5 6 -0.016654454 -0.000620895 -0.006445178 6 6 0.014529954 0.005791293 0.006186248 7 1 0.000018981 -0.000172605 -0.000224603 8 1 0.000021342 0.000172664 -0.000223473 9 1 0.001888727 -0.000580150 0.000881404 10 1 -0.000656021 -0.000055409 -0.000303043 11 1 -0.000654096 0.000059351 -0.000302183 12 1 0.001890661 0.000569243 0.000881477 13 1 0.000196172 -0.000414264 -0.000132739 14 1 -0.000598034 0.000049961 -0.000151079 15 1 -0.000599804 -0.000046176 -0.000151655 16 1 0.000198376 0.000412695 -0.000133016 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675669 RMS 0.005049985 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 = 0.000001073 at pt 34 Maximum DWI gradient std dev = 0.003250557 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82856 # 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 1.238572 0.726347 -0.274512 2 6 0 1.234335 -0.732993 -0.274498 3 6 0 0.481277 -1.461604 0.564184 4 6 0 -1.626549 -0.662652 -0.305396 5 6 0 -1.623006 0.671031 -0.305555 6 6 0 0.489513 1.459346 0.563919 7 1 0 1.807875 1.198510 -1.077332 8 1 0 1.800644 -1.208471 -1.077476 9 1 0 0.362665 -2.531022 0.472900 10 1 0 -2.016622 -1.253877 0.512264 11 1 0 -2.009847 1.264527 0.511987 12 1 0 0.377064 2.529416 0.472504 13 1 0 -0.000507 -1.050282 1.443666 14 1 0 -1.315583 1.258318 -1.161342 15 1 0 -1.322362 -1.251760 -1.161093 16 1 0 0.005053 1.050887 1.443259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459346 0.000000 3 C 2.462526 1.342146 0.000000 4 C 3.184210 2.861916 2.416076 0.000000 5 C 2.862281 3.183810 3.119709 1.333689 0.000000 6 C 1.342142 2.462530 2.920961 3.120305 2.416642 7 H 1.091587 2.168915 3.395680 3.981844 3.555955 8 H 2.168915 1.091585 2.121285 3.555233 3.981177 9 H 3.454894 2.133383 1.079842 2.837873 3.847341 10 H 3.890578 3.385120 2.507060 1.081791 2.128153 11 H 3.385328 3.890162 3.693266 2.128157 1.081785 12 H 2.133375 3.454886 3.993432 3.848232 2.838881 13 H 2.764754 2.139531 1.083877 2.419398 2.941972 14 H 2.755571 3.354682 3.688376 2.125904 1.082490 15 H 3.355193 2.755335 2.504741 1.082495 2.125902 16 H 2.139541 2.764788 2.704103 2.942131 2.419342 6 7 8 9 10 6 C 0.000000 7 H 2.121278 0.000000 8 H 3.395657 2.406992 0.000000 9 H 3.993421 4.289669 2.494111 0.000000 10 H 3.693909 4.813294 4.135319 2.700678 0.000000 11 H 2.507479 4.135855 4.812687 4.476219 2.518413 12 H 1.079838 2.494098 4.289617 5.060459 4.477122 13 H 2.704128 3.831807 3.102471 1.807449 2.230175 14 H 2.505057 3.125160 3.975293 4.454926 3.098957 15 H 3.688991 3.976082 3.124425 2.673156 1.811664 16 H 1.083872 3.102473 3.831834 3.728211 3.204038 11 12 13 14 15 11 H 0.000000 12 H 2.701638 0.000000 13 H 3.203718 3.728264 0.000000 14 H 1.811649 2.673985 3.720904 0.000000 15 H 3.098957 4.455780 2.927911 2.510086 0.000000 16 H 2.229962 1.807430 2.101177 2.927636 3.721137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977442 3.4582151 2.2574689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553101211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000444 -0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916069069336E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=5.69D-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=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321095 0.000839338 0.000193118 2 6 0.001324683 -0.000845215 0.000200484 3 6 0.013204271 -0.005164655 0.005589163 4 6 -0.015319157 0.000500683 -0.005878071 5 6 -0.015302248 -0.000412783 -0.005869783 6 6 0.013213456 0.005087053 0.005579868 7 1 0.000048326 -0.000153896 -0.000177450 8 1 0.000050403 0.000153738 -0.000176472 9 1 0.001845017 -0.000516727 0.000826108 10 1 -0.000732392 -0.000044465 -0.000320799 11 1 -0.000730722 0.000048745 -0.000320052 12 1 0.001846572 0.000506080 0.000826043 13 1 0.000274686 -0.000432229 -0.000050202 14 1 -0.000659684 0.000039327 -0.000185475 15 1 -0.000661180 -0.000035299 -0.000185983 16 1 0.000276874 0.000430304 -0.000050496 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319157 RMS 0.004606840 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 = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002726029 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08987 # 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 1.240208 0.727266 -0.274257 2 6 0 1.235974 -0.733919 -0.274235 3 6 0 0.496809 -1.467539 0.570699 4 6 0 -1.644638 -0.662015 -0.312295 5 6 0 -1.641077 0.670498 -0.312446 6 6 0 0.505055 1.465190 0.570424 7 1 0 1.808762 1.196414 -1.079746 8 1 0 1.801559 -1.206378 -1.079877 9 1 0 0.389008 -2.538423 0.484448 10 1 0 -2.027534 -1.254537 0.507609 11 1 0 -2.020736 1.265250 0.507342 12 1 0 0.403429 2.536666 0.484051 13 1 0 0.003621 -1.056431 1.443564 14 1 0 -1.325292 1.258949 -1.164225 15 1 0 -1.332091 -1.252332 -1.163983 16 1 0 0.009212 1.057008 1.443153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461192 0.000000 3 C 2.466528 1.341073 0.000000 4 C 3.202169 2.881761 2.452415 0.000000 5 C 2.882096 3.201761 3.149873 1.332518 0.000000 6 C 1.341070 2.466531 2.932740 3.150457 2.452932 7 H 1.091863 2.168668 3.397327 3.996086 3.573055 8 H 2.168667 1.091862 2.120137 3.572364 3.995416 9 H 3.459032 2.132882 1.079747 2.879484 3.879879 10 H 3.900896 3.395999 2.534098 1.081635 2.127815 11 H 3.396186 3.900475 3.716205 2.127817 1.081630 12 H 2.132875 3.459025 4.006230 3.880761 2.880450 13 H 2.767966 2.138584 1.083576 2.440362 2.961568 14 H 2.767041 3.365069 3.709952 2.125528 1.082369 15 H 3.365581 2.766833 2.529883 1.082373 2.125526 16 H 2.138592 2.767993 2.715191 2.961733 2.440281 6 7 8 9 10 6 C 0.000000 7 H 2.120130 0.000000 8 H 3.397307 2.402803 0.000000 9 H 4.006218 4.290852 2.493343 0.000000 10 H 3.716836 4.821205 4.145405 2.736527 0.000000 11 H 2.534478 4.145919 4.820596 4.502813 2.519796 12 H 1.079745 2.493330 4.290806 5.075110 4.503704 13 H 2.715214 3.834180 3.102067 1.806856 2.245183 14 H 2.530160 3.135815 3.982731 4.480735 3.099320 15 H 3.710552 3.983517 3.135115 2.708051 1.810487 16 H 1.083572 3.102069 3.834202 3.740386 3.219754 11 12 13 14 15 11 H 0.000000 12 H 2.737448 0.000000 13 H 3.219431 3.740436 0.000000 14 H 1.810475 2.708847 3.731964 0.000000 15 H 3.099319 4.481579 2.936291 2.511290 0.000000 16 H 2.244949 1.806840 2.113447 2.936001 3.732198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725062 3.4027285 2.2305274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186304954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000439 -0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891684506713E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=5.29D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338790 0.000610883 0.000215795 2 6 0.001342529 -0.000617184 0.000222018 3 6 0.011900349 -0.004466605 0.004979203 4 6 -0.013944167 0.000353037 -0.005295907 5 6 -0.013930994 -0.000273432 -0.005289485 6 6 0.011909260 0.004397324 0.004971738 7 1 0.000066134 -0.000136222 -0.000140384 8 1 0.000067969 0.000135923 -0.000139532 9 1 0.001748687 -0.000445199 0.000753494 10 1 -0.000766963 -0.000034825 -0.000322177 11 1 -0.000765563 0.000039227 -0.000321558 12 1 0.001749877 0.000435128 0.000753337 13 1 0.000322867 -0.000427707 0.000009789 14 1 -0.000681266 0.000030391 -0.000202702 15 1 -0.000682495 -0.000026328 -0.000203145 16 1 0.000324984 0.000425591 0.000009516 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944167 RMS 0.004163653 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441908 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35119 # 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 1.242040 0.727995 -0.273952 2 6 0 1.237812 -0.734657 -0.273922 3 6 0 0.512188 -1.473161 0.577086 4 6 0 -1.662743 -0.661507 -0.319126 5 6 0 -1.659167 0.670093 -0.319268 6 6 0 0.520447 1.470723 0.576802 7 1 0 1.809952 1.194371 -1.081876 8 1 0 1.802777 -1.204341 -1.081993 9 1 0 0.416201 -2.545510 0.495942 10 1 0 -2.039868 -1.255087 0.502502 11 1 0 -2.033051 1.265871 0.502245 12 1 0 0.430641 2.543597 0.495542 13 1 0 0.008822 -1.063033 1.444215 14 1 0 -1.336136 1.259482 -1.167541 15 1 0 -1.342954 -1.252801 -1.167305 16 1 0 0.014446 1.063576 1.443799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462659 0.000000 3 C 2.470230 1.340198 0.000000 4 C 3.220330 2.901829 2.488434 0.000000 5 C 2.902138 3.219917 3.179901 1.331605 0.000000 6 C 1.340195 2.470232 2.943896 3.180473 2.488908 7 H 1.092141 2.168245 3.398834 4.010696 3.590435 8 H 2.168244 1.092140 2.119063 3.589772 4.010026 9 H 3.462742 2.132351 1.079690 2.921611 3.913032 10 H 3.912342 3.408353 2.562443 1.081496 2.127571 11 H 3.408520 3.911916 3.739804 2.127572 1.081492 12 H 2.132345 3.462737 4.018413 3.913902 2.922538 13 H 2.771408 2.137812 1.083280 2.462665 2.982580 14 H 2.779923 3.376441 3.731938 2.125248 1.082264 15 H 3.376955 2.779740 2.555975 1.082267 2.125247 16 H 2.137819 2.771431 2.726532 2.982747 2.462562 6 7 8 9 10 6 C 0.000000 7 H 2.119058 0.000000 8 H 3.398815 2.398723 0.000000 9 H 4.018399 4.291708 2.492229 0.000000 10 H 3.740424 4.830240 4.156817 2.774439 0.000000 11 H 2.562786 4.157309 4.829631 4.530507 2.520967 12 H 1.079688 2.492219 4.291668 5.089127 4.531387 13 H 2.726551 3.836805 3.101608 1.806355 2.262927 14 H 2.556219 3.147928 3.991305 4.507308 3.099571 15 H 3.732526 3.992087 3.147260 2.744470 1.809407 16 H 1.083277 3.101609 3.836822 3.753044 3.237661 11 12 13 14 15 11 H 0.000000 12 H 2.775321 0.000000 13 H 3.237335 3.753090 0.000000 14 H 1.809397 2.745232 3.744897 0.000000 15 H 3.099570 4.508141 2.946751 2.512292 0.000000 16 H 2.262673 1.806342 2.126616 2.946447 3.745130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485874 3.3475303 2.2037718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2806280112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000425 -0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869585047536E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-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 0.001349212 0.000442734 0.000242274 2 6 0.001352851 -0.000449374 0.000247483 3 6 0.010645244 -0.003809100 0.004393722 4 6 -0.012603153 0.000251012 -0.004731078 5 6 -0.012593108 -0.000179411 -0.004726171 6 6 0.010653506 0.003747667 0.004387816 7 1 0.000075251 -0.000119566 -0.000112028 8 1 0.000076859 0.000119182 -0.000111280 9 1 0.001615622 -0.000372317 0.000671907 10 1 -0.000770990 -0.000026504 -0.000312327 11 1 -0.000769855 0.000030879 -0.000311823 12 1 0.001616477 0.000363022 0.000671703 13 1 0.000349744 -0.000406340 0.000052315 14 1 -0.000674214 0.000023086 -0.000207098 15 1 -0.000675202 -0.000019128 -0.000207472 16 1 0.000351755 0.000404157 0.000052059 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603153 RMS 0.003735421 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326678 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61251 # 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 1.244100 0.728575 -0.273580 2 6 0 1.239878 -0.735247 -0.273543 3 6 0 0.527437 -1.478456 0.583344 4 6 0 -1.680900 -0.661094 -0.325890 5 6 0 -1.677310 0.669782 -0.326026 6 6 0 0.535707 1.475931 0.583052 7 1 0 1.811380 1.192384 -1.083795 8 1 0 1.804232 -1.202362 -1.083900 9 1 0 0.443836 -2.552183 0.507237 10 1 0 -2.053460 -1.255537 0.497035 11 1 0 -2.046624 1.266398 0.496786 12 1 0 0.458293 2.550112 0.506832 13 1 0 0.014997 -1.069908 1.445532 14 1 0 -1.347912 1.259933 -1.171200 15 1 0 -1.354745 -1.253183 -1.170969 16 1 0 0.020655 1.070414 1.445112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463828 0.000000 3 C 2.473643 1.339473 0.000000 4 C 3.238756 2.922187 2.524190 0.000000 5 C 2.922473 3.238340 3.209796 1.330881 0.000000 6 C 1.339471 2.473645 2.954399 3.210357 2.524627 7 H 1.092416 2.167691 3.400184 4.025645 3.608086 8 H 2.167690 1.092415 2.118050 3.607450 4.024976 9 H 3.466045 2.131797 1.079663 2.963920 3.946473 10 H 3.924850 3.422070 2.591944 1.081373 2.127386 11 H 3.422220 3.924421 3.763975 2.127386 1.081370 12 H 2.131792 3.466042 4.029888 3.947330 2.964809 13 H 2.774992 2.137183 1.082993 2.486187 3.004803 14 H 2.794027 3.388685 3.754216 2.125035 1.082174 15 H 3.389199 2.793868 2.582823 1.082176 2.125035 16 H 2.137189 2.775011 2.737921 3.004971 2.486065 6 7 8 9 10 6 C 0.000000 7 H 2.118046 0.000000 8 H 3.400167 2.394757 0.000000 9 H 4.029875 4.292242 2.490865 0.000000 10 H 3.764585 4.840282 4.169409 2.813874 0.000000 11 H 2.592254 4.169881 4.839673 4.558954 2.521943 12 H 1.079661 2.490856 4.292207 5.102316 4.559820 13 H 2.737938 3.839590 3.101118 1.805946 2.283116 14 H 2.583036 3.161222 4.000816 4.534285 3.099741 15 H 3.754792 4.001593 3.160586 2.781847 1.808437 16 H 1.082991 3.101119 3.839603 3.765887 3.257430 11 12 13 14 15 11 H 0.000000 12 H 2.814718 0.000000 13 H 3.257103 3.765928 0.000000 14 H 1.808430 2.782576 3.759383 0.000000 15 H 3.099740 4.535105 2.959030 2.513125 0.000000 16 H 2.282844 1.805935 2.140329 2.958712 3.759615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260601 3.2926600 2.1772214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9426832080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000403 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849722464217E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-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=1.59D-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 0.001357572 0.000320232 0.000267000 2 6 0.001360969 -0.000327113 0.000271307 3 6 0.009457517 -0.003203117 0.003845625 4 6 -0.011324720 0.000179546 -0.004195425 5 6 -0.011317208 -0.000115487 -0.004191717 6 6 0.009464922 0.003148913 0.003840946 7 1 0.000078222 -0.000103811 -0.000090705 8 1 0.000079628 0.000103392 -0.000090058 9 1 0.001459459 -0.000302749 0.000587433 10 1 -0.000753535 -0.000019507 -0.000295298 11 1 -0.000752644 0.000023749 -0.000294902 12 1 0.001460027 0.000294392 0.000587193 13 1 0.000362163 -0.000373087 0.000081912 14 1 -0.000647806 0.000017265 -0.000202362 15 1 -0.000648575 -0.000013505 -0.000202670 16 1 0.000364009 0.000370890 0.000081722 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324720 RMS 0.003330130 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002320783 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87383 # 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 1.246430 0.729034 -0.273133 2 6 0 1.242213 -0.735719 -0.273089 3 6 0 0.542567 -1.483409 0.589474 4 6 0 -1.699144 -0.660752 -0.332591 5 6 0 -1.695544 0.669543 -0.332721 6 6 0 0.550849 1.480796 0.589175 7 1 0 1.812995 1.190462 -1.085568 8 1 0 1.805874 -1.200449 -1.085661 9 1 0 0.471531 -2.558368 0.518211 10 1 0 -2.068189 -1.255893 0.491272 11 1 0 -2.061338 1.266837 0.491030 12 1 0 0.486002 2.556139 0.517801 13 1 0 0.022103 -1.076887 1.447460 14 1 0 -1.360462 1.260316 -1.175124 15 1 0 -1.367309 -1.253493 -1.174898 16 1 0 0.027796 1.077350 1.447036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464759 0.000000 3 C 2.476776 1.338865 0.000000 4 C 3.257522 2.942914 2.559733 0.000000 5 C 2.943179 3.257105 3.239566 1.330300 0.000000 6 C 1.338863 2.476777 2.964216 3.240116 2.560138 7 H 1.092686 2.167046 3.401373 4.040927 3.626015 8 H 2.167045 1.092685 2.117094 3.625401 4.040262 9 H 3.468964 2.131233 1.079658 3.006101 3.979914 10 H 3.938395 3.437090 2.622490 1.081266 2.127237 11 H 3.437224 3.937964 3.788649 2.127237 1.081264 12 H 2.131229 3.468961 4.040579 3.980755 3.006954 13 H 2.778627 2.136669 1.082720 2.510864 3.028098 14 H 2.809223 3.401726 3.776685 2.124870 1.082097 15 H 3.402239 2.809085 2.610268 1.082099 2.124870 16 H 2.136674 2.778643 2.749161 3.028266 2.510726 6 7 8 9 10 6 C 0.000000 7 H 2.117090 0.000000 8 H 3.401358 2.390921 0.000000 9 H 4.040566 4.292477 2.489341 0.000000 10 H 3.789250 4.851255 4.183079 2.854355 0.000000 11 H 2.622772 4.183534 4.850648 4.587849 2.522740 12 H 1.079657 2.489333 4.292447 5.114527 4.588702 13 H 2.749176 3.842447 3.100614 1.805624 2.305572 14 H 2.610454 3.175489 4.011116 4.561352 3.099849 15 H 3.777251 4.011887 3.174881 2.819690 1.807584 16 H 1.082718 3.100615 3.842458 3.778633 3.278821 11 12 13 14 15 11 H 0.000000 12 H 2.855163 0.000000 13 H 3.278495 3.778669 0.000000 14 H 1.807578 2.820386 3.775176 0.000000 15 H 3.099848 4.562158 2.972948 2.513819 0.000000 16 H 2.305284 1.805615 2.154245 2.972619 3.775406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049797 3.2381193 2.1508801 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6057043922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000373 -0.000001 0.000053 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832003404936E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365376 0.000231553 0.000286642 2 6 0.001368448 -0.000238641 0.000290186 3 6 0.008346472 -0.002652097 0.003340700 4 6 -0.010123756 0.000128893 -0.003695023 5 6 -0.010118255 -0.000071844 -0.003692258 6 6 0.008352840 0.002604549 0.003337028 7 1 0.000077080 -0.000088875 -0.000074741 8 1 0.000078297 0.000088450 -0.000074183 9 1 0.001291508 -0.000239528 0.000504395 10 1 -0.000721411 -0.000013803 -0.000274043 11 1 -0.000720733 0.000017840 -0.000273740 12 1 0.001291834 0.000232162 0.000504145 13 1 0.000364637 -0.000332041 0.000102049 14 1 -0.000609024 0.000012728 -0.000191409 15 1 -0.000609605 -0.000009223 -0.000191658 16 1 0.000366292 0.000329878 0.000101909 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123756 RMS 0.002951861 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002372676 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13516 # 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 1.249079 0.729399 -0.272602 2 6 0 1.244867 -0.736097 -0.272552 3 6 0 0.557582 -1.487995 0.595476 4 6 0 -1.717513 -0.660465 -0.339230 5 6 0 -1.713904 0.669359 -0.339356 6 6 0 0.565875 1.485297 0.595170 7 1 0 1.814761 1.188620 -1.087250 8 1 0 1.807665 -1.198616 -1.087331 9 1 0 0.498928 -2.564006 0.528763 10 1 0 -2.083970 -1.256165 0.485263 11 1 0 -2.077106 1.267198 0.485028 12 1 0 0.513409 2.561620 0.528348 13 1 0 0.030134 -1.083802 1.449967 14 1 0 -1.373668 1.260644 -1.179247 15 1 0 -1.380527 -1.253745 -1.179025 16 1 0 0.035863 1.084218 1.449540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465502 0.000000 3 C 2.479630 1.338351 0.000000 4 C 3.276710 2.964095 2.595099 0.000000 5 C 2.964343 3.276293 3.269211 1.329829 0.000000 6 C 1.338349 2.479630 2.973304 3.269749 2.595475 7 H 1.092946 2.166344 3.402401 4.056551 3.644236 8 H 2.166343 1.092946 2.116196 3.643644 4.055891 9 H 3.471517 2.130676 1.079671 3.047867 4.013092 10 H 3.952979 3.453391 2.653995 1.081175 2.127109 11 H 3.453511 3.952547 3.813774 2.127109 1.081173 12 H 2.130673 3.471514 4.050412 4.013918 3.048686 13 H 2.782223 2.136246 1.082464 2.536673 3.052363 14 H 2.825425 3.415523 3.799261 2.124739 1.082032 15 H 3.416035 2.825305 2.638181 1.082033 2.124739 16 H 2.136250 2.782237 2.760054 3.052531 2.536522 6 7 8 9 10 6 C 0.000000 7 H 2.116193 0.000000 8 H 3.402388 2.387246 0.000000 9 H 4.050401 4.292449 2.487738 0.000000 10 H 3.814365 4.863114 4.197760 2.895462 0.000000 11 H 2.654251 4.198198 4.862509 4.616924 2.523372 12 H 1.079671 2.487731 4.292423 5.125646 4.617761 13 H 2.760066 3.845291 3.100109 1.805377 2.330193 14 H 2.638343 3.190570 4.022100 4.588231 3.099911 15 H 3.799817 4.022865 3.189987 2.857565 1.806846 16 H 1.082463 3.100110 3.845300 3.791015 3.301654 11 12 13 14 15 11 H 0.000000 12 H 2.896235 0.000000 13 H 3.301328 3.791047 0.000000 14 H 1.806842 2.858230 3.792078 0.000000 15 H 3.099911 4.589023 2.988385 2.514398 0.000000 16 H 2.329894 1.805370 2.168028 2.988047 3.792306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854005 3.1838928 2.1247467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2703335348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000335 -0.000001 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816305168788E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371710 0.000167507 0.000299226 2 6 0.001374427 -0.000174754 0.000302123 3 6 0.007316437 -0.002156288 0.002881135 4 6 -0.009007198 0.000092679 -0.003232643 5 6 -0.009003263 -0.000042086 -0.003230610 6 6 0.007321679 0.002114812 0.002878260 7 1 0.000073485 -0.000074727 -0.000062650 8 1 0.000074527 0.000074316 -0.000062172 9 1 0.001120944 -0.000184366 0.000425877 10 1 -0.000679610 -0.000009304 -0.000250622 11 1 -0.000679109 0.000013090 -0.000250393 12 1 0.001121078 0.000178002 0.000425631 13 1 0.000359891 -0.000286563 0.000115032 14 1 -0.000562951 0.000009253 -0.000176467 15 1 -0.000563376 -0.000006034 -0.000176663 16 1 0.000361330 0.000284461 0.000114936 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007198 RMS 0.002602510 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 = 0.002441103 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39648 # 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 1.252101 0.729687 -0.271984 2 6 0 1.247895 -0.736401 -0.271928 3 6 0 0.572478 -1.492187 0.601348 4 6 0 -1.736040 -0.660220 -0.345807 5 6 0 -1.732424 0.669219 -0.345930 6 6 0 0.580781 1.489405 0.601037 7 1 0 1.816658 1.186879 -1.088883 8 1 0 1.809586 -1.196886 -1.088953 9 1 0 0.525694 -2.569054 0.538815 10 1 0 -2.100740 -1.256361 0.479046 11 1 0 -2.093866 1.267487 0.478816 12 1 0 0.540182 2.566516 0.538393 13 1 0 0.039099 -1.090485 1.453029 14 1 0 -1.387437 1.260926 -1.183509 15 1 0 -1.394306 -1.253948 -1.183292 16 1 0 0.044861 1.090849 1.452600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466095 0.000000 3 C 2.482201 1.337913 0.000000 4 C 3.296404 2.985821 2.630309 0.000000 5 C 2.986054 3.295990 3.298724 1.329443 0.000000 6 C 1.337912 2.482202 2.981604 3.299251 2.630660 7 H 1.093194 2.165621 3.403272 4.072542 3.662777 8 H 2.165620 1.093193 2.115362 3.662204 4.071887 9 H 3.473724 2.130139 1.079695 3.088955 4.045773 10 H 3.968624 3.470976 2.686385 1.081098 2.126993 11 H 3.471084 3.968192 3.839297 2.126992 1.081097 12 H 2.130136 3.473722 4.059320 4.046582 3.089742 13 H 2.785690 2.135894 1.082228 2.563603 3.077516 14 H 2.842579 3.430054 3.821860 2.124634 1.081977 15 H 3.430563 2.842475 2.666446 1.081978 2.124634 16 H 2.135897 2.785702 2.770395 3.077681 2.563440 6 7 8 9 10 6 C 0.000000 7 H 2.115360 0.000000 8 H 3.403261 2.383775 0.000000 9 H 4.059310 4.292205 2.486132 0.000000 10 H 3.839878 4.875841 4.213408 2.936816 0.000000 11 H 2.686618 4.213831 4.875240 4.645938 2.523857 12 H 1.079695 2.486125 4.292183 5.135591 4.646760 13 H 2.770405 3.848041 3.099616 1.805195 2.356919 14 H 2.666588 3.206347 4.033700 4.614674 3.099940 15 H 3.822405 4.034456 3.205788 2.895091 1.806218 16 H 1.082227 3.099617 3.848048 3.802775 3.325779 11 12 13 14 15 11 H 0.000000 12 H 2.937556 0.000000 13 H 3.325456 3.802802 0.000000 14 H 1.806214 2.895726 3.809918 0.000000 15 H 3.099939 4.615451 3.005255 2.514883 0.000000 16 H 2.356609 1.805190 2.181342 3.004909 3.810145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673833 3.1299625 2.0988213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9370906895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000289 -0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802486237492E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=6.33D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-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 0.001374187 0.000121203 0.000303709 2 6 0.001376555 -0.000128556 0.000306065 3 6 0.006369233 -0.001714968 0.002467093 4 6 -0.007977350 0.000066653 -0.002809160 5 6 -0.007974610 -0.000021962 -0.002807686 6 6 0.006373323 0.001679000 0.002464845 7 1 0.000068786 -0.000061419 -0.000053165 8 1 0.000069666 0.000061034 -0.000052760 9 1 0.000955088 -0.000137937 0.000354069 10 1 -0.000631794 -0.000005875 -0.000226448 11 1 -0.000631436 0.000009383 -0.000226278 12 1 0.000955077 0.000132538 0.000353836 13 1 0.000349420 -0.000239434 0.000122265 14 1 -0.000513237 0.000006622 -0.000159221 15 1 -0.000513536 -0.000003699 -0.000159372 16 1 0.000350628 0.000237416 0.000122206 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977350 RMS 0.002282735 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 = 0.002496429 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65780 # 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 1.255555 0.729914 -0.271279 2 6 0 1.251354 -0.736646 -0.271218 3 6 0 0.587238 -1.495950 0.607088 4 6 0 -1.754754 -0.660009 -0.352317 5 6 0 -1.751133 0.669112 -0.352436 6 6 0 0.595550 1.493085 0.606772 7 1 0 1.818684 1.185266 -1.090496 8 1 0 1.811636 -1.195284 -1.090554 9 1 0 0.551531 -2.573483 0.548309 10 1 0 -2.118447 -1.256489 0.472653 11 1 0 -2.111565 1.267713 0.472428 12 1 0 0.566023 2.570799 0.547881 13 1 0 0.049000 -1.096768 1.456623 14 1 0 -1.401692 1.261171 -1.187857 15 1 0 -1.408568 -1.254112 -1.187643 16 1 0 0.054795 1.097076 1.456192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466566 0.000000 3 C 2.484480 1.337540 0.000000 4 C 3.316686 3.008178 2.665367 0.000000 5 C 3.008397 3.316275 3.328086 1.329126 0.000000 6 C 1.337539 2.484481 2.989046 3.328602 2.665695 7 H 1.093425 2.164908 3.403993 4.088937 3.681676 8 H 2.164907 1.093424 2.114601 3.681120 4.088289 9 H 3.475601 2.129635 1.079726 3.129131 4.077748 10 H 3.985363 3.489863 2.719586 1.081035 2.126883 11 H 3.489960 3.984933 3.865166 2.126883 1.081034 12 H 2.129633 3.475600 4.067235 4.078539 3.129887 13 H 2.788939 2.135597 1.082014 2.591631 3.103467 14 H 2.860648 3.445309 3.844397 2.124550 1.081930 15 H 3.445813 2.860558 2.694956 1.081930 2.124550 16 H 2.135600 2.788949 2.779974 3.103630 2.591460 6 7 8 9 10 6 C 0.000000 7 H 2.114599 0.000000 8 H 3.403984 2.380560 0.000000 9 H 4.067227 4.291801 2.484586 0.000000 10 H 3.865738 4.889438 4.230002 2.978084 0.000000 11 H 2.719800 4.230412 4.888841 4.674680 2.524212 12 H 1.079726 2.484581 4.291783 5.144303 4.675486 13 H 2.779982 3.850620 3.099145 1.805065 2.385694 14 H 2.695079 3.222741 4.045876 4.640466 3.099943 15 H 3.844932 4.046623 3.222204 2.931937 1.805690 16 H 1.082014 3.099146 3.850626 3.813660 3.351059 11 12 13 14 15 11 H 0.000000 12 H 2.978792 0.000000 13 H 3.350739 3.813682 0.000000 14 H 1.805688 2.932543 3.828532 0.000000 15 H 3.099943 4.641228 3.023475 2.515293 0.000000 16 H 2.385377 1.805061 2.193851 3.023124 3.828757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509968 3.0763203 2.0731092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6064718634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000237 -0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790393735685E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=2.03D-08 Max=1.22D-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 0.001369717 0.000087575 0.000299831 2 6 0.001371759 -0.000094971 0.000301744 3 6 0.005505386 -0.001327458 0.002097589 4 6 -0.007033845 0.000047903 -0.002424373 5 6 -0.007032002 -0.000008577 -0.002423323 6 6 0.005508355 0.001296457 0.002095831 7 1 0.000064050 -0.000049083 -0.000045254 8 1 0.000064782 0.000048725 -0.000044914 9 1 0.000799605 -0.000100127 0.000290428 10 1 -0.000580712 -0.000003349 -0.000202499 11 1 -0.000580466 0.000006566 -0.000202376 12 1 0.000799493 0.000095630 0.000290215 13 1 0.000334039 -0.000193007 0.000124556 14 1 -0.000462488 0.000004639 -0.000140933 15 1 -0.000462686 -0.000002013 -0.000141046 16 1 0.000335012 0.000191091 0.000124523 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033845 RMS 0.001992457 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 = 0.002520725 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91912 # 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 1.259496 0.730090 -0.270490 2 6 0 1.255301 -0.736844 -0.270424 3 6 0 0.601840 -1.499248 0.612690 4 6 0 -1.773675 -0.659825 -0.358748 5 6 0 -1.770050 0.669034 -0.358865 6 6 0 0.610159 1.496300 0.612369 7 1 0 1.820863 1.183811 -1.092097 8 1 0 1.813837 -1.193841 -1.092145 9 1 0 0.576185 -2.577276 0.557219 10 1 0 -2.137048 -1.256559 0.466113 11 1 0 -2.130159 1.267886 0.465891 12 1 0 0.590677 2.574452 0.556785 13 1 0 0.059819 -1.102487 1.460710 14 1 0 -1.416364 1.261388 -1.192237 15 1 0 -1.423246 -1.254245 -1.192025 16 1 0 0.065643 1.102733 1.460279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466939 0.000000 3 C 2.486455 1.337221 0.000000 4 C 3.337630 3.031242 2.700258 0.000000 5 C 3.031449 3.337224 3.357265 1.328863 0.000000 6 C 1.337220 2.486456 2.995560 3.357768 2.700567 7 H 1.093634 2.164237 3.404573 4.105788 3.700984 8 H 2.164236 1.093634 2.113923 3.700444 4.105149 9 H 3.477166 2.129174 1.079760 3.168195 4.108839 10 H 4.003232 3.510074 2.753524 1.080985 2.126778 11 H 3.510163 4.002804 3.891324 2.126777 1.080984 12 H 2.129172 3.477165 4.074099 4.109612 3.168922 13 H 2.791883 2.135344 1.081825 2.620702 3.130105 14 H 2.879604 3.461280 3.866784 2.124484 1.081890 15 H 3.461779 2.879525 2.723600 1.081890 2.124483 16 H 2.135347 2.791892 2.788587 3.130265 2.620524 6 7 8 9 10 6 C 0.000000 7 H 2.113921 0.000000 8 H 3.404566 2.377662 0.000000 9 H 4.074092 4.291299 2.483159 0.000000 10 H 3.891885 4.903925 4.247540 3.018978 0.000000 11 H 2.753720 4.247938 4.903334 4.702969 2.524455 12 H 1.079759 2.483154 4.291284 5.151749 4.703759 13 H 2.788593 3.852955 3.098708 1.804974 2.416441 14 H 2.723707 3.239705 4.058616 4.665425 3.099929 15 H 3.867308 4.059353 3.239187 2.967826 1.805253 16 H 1.081824 3.098709 3.852960 3.823433 3.377347 11 12 13 14 15 11 H 0.000000 12 H 3.019657 0.000000 13 H 3.377031 3.823450 0.000000 14 H 1.805252 2.968405 3.847746 0.000000 15 H 3.099929 4.666170 3.042945 2.515642 0.000000 16 H 2.416119 1.804971 2.205228 3.042590 3.847967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363131 3.0229769 2.0476221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2790035682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000178 -0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779869177283E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-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 0.001355198 0.000062988 0.000288148 2 6 0.001356940 -0.000070352 0.000289694 3 6 0.004724643 -0.000993348 0.001770840 4 6 -0.006174807 0.000034381 -0.002077480 5 6 -0.006173626 0.000000091 -0.002076746 6 6 0.004726571 0.000966799 0.001769462 7 1 0.000060054 -0.000037903 -0.000038148 8 1 0.000060651 0.000037568 -0.000037867 9 1 0.000658616 -0.000070264 0.000235721 10 1 -0.000528488 -0.000001551 -0.000179461 11 1 -0.000528326 0.000004473 -0.000179374 12 1 0.000658437 0.000066576 0.000235533 13 1 0.000314299 -0.000149289 0.000122421 14 1 -0.000412541 0.000003140 -0.000122532 15 1 -0.000412663 -0.000000802 -0.000122615 16 1 0.000315043 0.000147493 0.000122405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174807 RMS 0.001731105 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 = 0.002507953 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18043 # 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 1.263975 0.730225 -0.269625 2 6 0 1.259785 -0.737003 -0.269554 3 6 0 0.616253 -1.502046 0.618143 4 6 0 -1.792815 -0.659662 -0.365089 5 6 0 -1.789188 0.668978 -0.365203 6 6 0 0.624576 1.499018 0.617818 7 1 0 1.823247 1.182542 -1.093677 8 1 0 1.816242 -1.192585 -1.093714 9 1 0 0.599462 -2.580427 0.565551 10 1 0 -2.156500 -1.256579 0.459451 11 1 0 -2.149607 1.268014 0.459233 12 1 0 0.613951 2.577471 0.565109 13 1 0 0.071496 -1.107492 1.465229 14 1 0 -1.431390 1.261580 -1.196597 15 1 0 -1.438276 -1.254352 -1.196388 16 1 0 0.077345 1.107671 1.464797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467234 0.000000 3 C 2.488113 1.336948 0.000000 4 C 3.359295 3.055074 2.734953 0.000000 5 C 3.055272 3.358894 3.386216 1.328645 0.000000 6 C 1.336947 2.488114 3.001075 3.386708 2.735243 7 H 1.093818 2.163636 3.405022 4.123162 3.720767 8 H 2.163636 1.093818 2.113336 3.720241 4.122531 9 H 3.478435 2.128765 1.079793 3.205997 4.138910 10 H 4.022262 3.531631 2.788118 1.080946 2.126674 11 H 3.531712 4.021838 3.917712 2.126674 1.080945 12 H 2.128763 3.478434 4.079863 4.139665 3.206697 13 H 2.794445 2.135126 1.081660 2.650712 3.157288 14 H 2.899415 3.477955 3.888927 2.124431 1.081856 15 H 3.478447 2.899345 2.752265 1.081856 2.124430 16 H 2.135129 2.794452 2.796045 3.157443 2.650527 6 7 8 9 10 6 C 0.000000 7 H 2.113335 0.000000 8 H 3.405016 2.375138 0.000000 9 H 4.079857 4.290760 2.481898 0.000000 10 H 3.918263 4.919340 4.266040 3.059274 0.000000 11 H 2.788298 4.266428 4.918755 4.730664 2.524603 12 H 1.079793 2.481894 4.290749 5.157919 4.731438 13 H 2.796050 3.854982 3.098316 1.804911 2.449037 14 H 2.752359 3.257223 4.071931 4.689407 3.099905 15 H 3.889441 4.072657 3.256722 3.002545 1.804897 16 H 1.081659 3.098317 3.854986 3.831882 3.404477 11 12 13 14 15 11 H 0.000000 12 H 3.059925 0.000000 13 H 3.404168 3.831896 0.000000 14 H 1.804896 3.003098 3.867362 0.000000 15 H 3.099904 4.690136 3.063524 2.515942 0.000000 16 H 2.448711 1.804909 2.215171 3.063166 3.867579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0233975 2.9699678 2.0223777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9552545423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770753302778E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.001328137 0.000044860 0.000270026 2 6 0.001329611 -0.000052110 0.000271266 3 6 0.004026041 -0.000712271 0.001484396 4 6 -0.005397507 0.000024614 -0.001767281 5 6 -0.005396803 0.000005488 -0.001766781 6 6 0.004027049 0.000689678 0.001483312 7 1 0.000057257 -0.000028075 -0.000031362 8 1 0.000057734 0.000027758 -0.000031133 9 1 0.000534724 -0.000047327 0.000190024 10 1 -0.000476791 -0.000000311 -0.000157833 11 1 -0.000476693 0.000002944 -0.000157770 12 1 0.000534510 0.000044343 0.000189864 13 1 0.000290778 -0.000109942 0.000116355 14 1 -0.000364647 0.000001994 -0.000104684 15 1 -0.000364712 0.000000071 -0.000104743 16 1 0.000291312 0.000108286 0.000116345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397507 RMS 0.001497710 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 = 0.002463253 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44174 # 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 1.269032 0.730326 -0.268693 2 6 0 1.264848 -0.737132 -0.268619 3 6 0 0.630442 -1.504321 0.623434 4 6 0 -1.812176 -0.659517 -0.371319 5 6 0 -1.808547 0.668940 -0.371432 6 6 0 0.638768 1.501213 0.623106 7 1 0 1.825915 1.181485 -1.095202 8 1 0 1.818928 -1.191542 -1.095229 9 1 0 0.621241 -2.582944 0.573337 10 1 0 -2.176765 -1.256559 0.452694 11 1 0 -2.169869 1.268106 0.452478 12 1 0 0.635725 2.579865 0.572889 13 1 0 0.083924 -1.111662 1.470088 14 1 0 -1.446703 1.261754 -1.200885 15 1 0 -1.453591 -1.254439 -1.200678 16 1 0 0.089793 1.111771 1.469655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467464 0.000000 3 C 2.489445 1.336715 0.000000 4 C 3.381721 3.079716 2.769407 0.000000 5 C 3.079905 3.381326 3.414893 1.328462 0.000000 6 C 1.336715 2.489446 3.005546 3.415372 2.769681 7 H 1.093974 2.163129 3.405351 4.141135 3.741104 8 H 2.163129 1.093974 2.112850 3.740590 4.140514 9 H 3.479426 2.128412 1.079825 3.242448 4.167878 10 H 4.042477 3.554545 2.823287 1.080917 2.126573 11 H 3.554621 4.042059 3.944277 2.126573 1.080917 12 H 2.128411 3.479426 4.084503 4.168614 3.243122 13 H 2.796562 2.134936 1.081520 2.681494 3.184837 14 H 2.920036 3.495307 3.910734 2.124389 1.081828 15 H 3.495792 2.919974 2.780831 1.081828 2.124389 16 H 2.134938 2.796568 2.802201 3.184986 2.681305 6 7 8 9 10 6 C 0.000000 7 H 2.112848 0.000000 8 H 3.405347 2.373037 0.000000 9 H 4.084498 4.290242 2.480839 0.000000 10 H 3.944816 4.935735 4.285540 3.098820 0.000000 11 H 2.823454 4.285919 4.935156 4.757676 2.524674 12 H 1.079825 2.480836 4.290233 5.162829 4.758434 13 H 2.802204 3.856652 3.097978 1.804866 2.483304 14 H 2.780912 3.275307 4.085850 4.712319 3.099873 15 H 3.911236 4.086564 3.274821 3.035948 1.804612 16 H 1.081519 3.097979 3.856656 3.838846 3.432270 11 12 13 14 15 11 H 0.000000 12 H 3.099447 0.000000 13 H 3.431968 3.838857 0.000000 14 H 1.804611 3.036478 3.887161 0.000000 15 H 3.099872 4.713031 3.085016 2.516202 0.000000 16 H 2.482974 1.804864 2.223441 3.084656 3.887372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122943 2.9173550 1.9973962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6358046154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762890365678E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-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 0.001287195 0.000031417 0.000247551 2 6 0.001288430 -0.000038467 0.000248540 3 6 0.003407692 -0.000483381 0.001235194 4 6 -0.004698646 0.000017519 -0.001492283 5 6 -0.004698270 0.000008672 -0.001491946 6 6 0.003407941 0.000464272 0.001234336 7 1 0.000055790 -0.000019764 -0.000024699 8 1 0.000056163 0.000019458 -0.000024518 9 1 0.000429070 -0.000030167 0.000152765 10 1 -0.000426942 0.000000525 -0.000137962 11 1 -0.000426889 0.000001830 -0.000137920 12 1 0.000428838 0.000027781 0.000152629 13 1 0.000264255 -0.000076225 0.000106996 14 1 -0.000319604 0.000001096 -0.000087818 15 1 -0.000319628 0.000000714 -0.000087858 16 1 0.000264604 0.000074722 0.000106990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698646 RMS 0.001290935 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 = 0.002400124 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70305 # 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 1.274693 0.730401 -0.267704 2 6 0 1.270515 -0.737238 -0.267626 3 6 0 0.644372 -1.506067 0.628546 4 6 0 -1.831751 -0.659385 -0.377418 5 6 0 -1.828121 0.668918 -0.377529 6 6 0 0.652697 1.502881 0.628214 7 1 0 1.828971 1.180652 -1.096621 8 1 0 1.822001 -1.190726 -1.096639 9 1 0 0.641485 -2.584851 0.580629 10 1 0 -2.197808 -1.256506 0.445862 11 1 0 -2.190911 1.268169 0.445648 12 1 0 0.655960 2.581659 0.580174 13 1 0 0.096946 -1.114923 1.475167 14 1 0 -1.462228 1.261911 -1.205045 15 1 0 -1.469116 -1.254508 -1.204839 16 1 0 0.102829 1.114958 1.474734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467644 0.000000 3 C 2.490453 1.336517 0.000000 4 C 3.404928 3.105184 2.803572 0.000000 5 C 3.105366 3.404540 3.443249 1.328308 0.000000 6 C 1.336516 2.490454 3.008959 3.443715 2.803831 7 H 1.094099 2.162732 3.405574 4.159793 3.762085 8 H 2.162732 1.094099 2.112466 3.761583 4.159181 9 H 3.480161 2.128119 1.079852 3.277524 4.195716 10 H 4.063894 3.578822 2.858958 1.080898 2.126476 11 H 3.578894 4.063481 3.970977 2.126475 1.080897 12 H 2.128118 3.480161 4.088029 4.196434 3.278175 13 H 2.798197 2.134768 1.081404 2.712831 3.212546 14 H 2.941402 3.513294 3.932114 2.124357 1.081804 15 H 3.513769 2.941346 2.809166 1.081804 2.124357 16 H 2.134769 2.798202 2.806968 3.212687 2.712637 6 7 8 9 10 6 C 0.000000 7 H 2.112465 0.000000 8 H 3.405571 2.371389 0.000000 9 H 4.088025 4.289791 2.480006 0.000000 10 H 3.971504 4.953175 4.306100 3.137554 0.000000 11 H 2.859113 4.306472 4.952603 4.783978 2.524684 12 H 1.079852 2.480003 4.289784 5.166531 4.784720 13 H 2.806971 3.857936 3.097700 1.804830 2.519010 14 H 2.809237 3.293987 4.100408 4.734112 3.099838 15 H 3.932604 4.101109 3.293513 3.067955 1.804386 16 H 1.081404 3.097700 3.857939 3.844238 3.460542 11 12 13 14 15 11 H 0.000000 12 H 3.138157 0.000000 13 H 3.460249 3.844246 0.000000 14 H 1.804386 3.068463 3.906904 0.000000 15 H 3.099838 4.734807 3.107164 2.516428 0.000000 16 H 2.518677 1.804828 2.229889 3.106801 3.907108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030103 2.8652239 1.9726941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3211776158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756131873069E-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=1.32D-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=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-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 0.001232474 0.000021406 0.000223217 2 6 0.001233499 -0.000028173 0.000223993 3 6 0.002866544 -0.000304777 0.001019706 4 6 -0.004074417 0.000012298 -0.001250668 5 6 -0.004074271 0.000010409 -0.001250452 6 6 0.002866201 0.000288708 0.001019020 7 1 0.000055498 -0.000013062 -0.000018195 8 1 0.000055782 0.000012758 -0.000018054 9 1 0.000341416 -0.000017694 0.000122824 10 1 -0.000379950 0.000001088 -0.000120089 11 1 -0.000379929 0.000001005 -0.000120061 12 1 0.000341182 0.000015799 0.000122712 13 1 0.000235729 -0.000048903 0.000095205 14 1 -0.000277845 0.000000361 -0.000072165 15 1 -0.000277841 0.000001213 -0.000072191 16 1 0.000235928 0.000047564 0.000095198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074417 RMS 0.001109094 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 = 0.002334233 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96435 # 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 1.280972 0.730453 -0.266663 2 6 0 1.276798 -0.737324 -0.266581 3 6 0 0.658009 -1.507302 0.633454 4 6 0 -1.851524 -0.659265 -0.383359 5 6 0 -1.847894 0.668908 -0.383470 6 6 0 0.666331 1.504040 0.633119 7 1 0 1.832539 1.180046 -1.097866 8 1 0 1.825584 -1.190139 -1.097876 9 1 0 0.660233 -2.586196 0.587479 10 1 0 -2.219610 -1.256427 0.438970 11 1 0 -2.212713 1.268210 0.438758 12 1 0 0.674698 2.582898 0.587018 13 1 0 0.110364 -1.117263 1.480324 14 1 0 -1.477877 1.262055 -1.209016 15 1 0 -1.484765 -1.254563 -1.208810 16 1 0 0.116256 1.117221 1.479890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467783 0.000000 3 C 2.491152 1.336348 0.000000 4 C 3.428916 3.131474 2.837399 0.000000 5 C 3.131650 3.428535 3.471249 1.328178 0.000000 6 C 1.336348 2.491153 3.011353 3.471702 2.837645 7 H 1.094194 2.162451 3.405705 4.179223 3.783809 8 H 2.162451 1.094193 2.112185 3.783316 4.178621 9 H 3.480666 2.127885 1.079875 3.311271 4.222457 10 H 4.086525 3.604462 2.895074 1.080887 2.126381 11 H 3.604530 4.086118 3.997802 2.126381 1.080886 12 H 2.127884 3.480666 4.090497 4.223157 3.311899 13 H 2.799346 2.134619 1.081311 2.744464 3.240202 14 H 2.963423 3.531846 3.952978 2.124333 1.081786 15 H 3.532312 2.963371 2.837128 1.081786 2.124333 16 H 2.134620 2.799350 2.810351 3.240334 2.744263 6 7 8 9 10 6 C 0.000000 7 H 2.112184 0.000000 8 H 3.405703 2.370195 0.000000 9 H 4.090495 4.289437 2.479403 0.000000 10 H 3.998316 4.971738 4.327804 3.175506 0.000000 11 H 2.895219 4.328170 4.971174 4.809614 2.524647 12 H 1.079875 2.479400 4.289431 5.169114 4.810339 13 H 2.810353 3.858831 3.097483 1.804796 2.555888 14 H 2.837190 3.313296 4.115636 4.754781 3.099803 15 H 3.953455 4.116325 3.312834 3.098535 1.804212 16 H 1.081311 3.097484 3.858833 3.848066 3.489125 11 12 13 14 15 11 H 0.000000 12 H 3.176087 0.000000 13 H 3.488844 3.848072 0.000000 14 H 1.804212 3.099023 3.926348 0.000000 15 H 3.099802 4.755459 3.129653 2.516627 0.000000 16 H 2.555553 1.804795 2.234492 3.129289 3.926543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954994 2.8136759 1.9482782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0117569575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750339568708E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-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 0.001165551 0.000013952 0.000199464 2 6 0.001166391 -0.000020365 0.000200062 3 6 0.002398152 -0.000172987 0.000834140 4 6 -0.003520509 0.000008352 -0.001040289 5 6 -0.003520507 0.000011269 -0.001040157 6 6 0.002397396 0.000159544 0.000833584 7 1 0.000056016 -0.000007955 -0.000012035 8 1 0.000056225 0.000007650 -0.000011931 9 1 0.000270416 -0.000008976 0.000098797 10 1 -0.000336527 0.000001495 -0.000104363 11 1 -0.000336529 0.000000358 -0.000104345 12 1 0.000270192 0.000007477 0.000098707 13 1 0.000206358 -0.000028177 0.000081990 14 1 -0.000239543 -0.000000281 -0.000057794 15 1 -0.000239520 0.000001640 -0.000057810 16 1 0.000206438 0.000027005 0.000081979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520509 RMS 0.000950205 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 = 0.002279083 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22566 # 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 1.287866 0.730488 -0.265566 2 6 0 1.283697 -0.737397 -0.265481 3 6 0 0.671328 -1.508074 0.638127 4 6 0 -1.871479 -0.659155 -0.389119 5 6 0 -1.867849 0.668909 -0.389229 6 6 0 0.679645 1.504737 0.637789 7 1 0 1.836750 1.179649 -1.098863 8 1 0 1.829806 -1.189765 -1.098866 9 1 0 0.677592 -2.587044 0.593924 10 1 0 -2.242175 -1.256330 0.432023 11 1 0 -2.235279 1.268238 0.431811 12 1 0 0.692044 2.583649 0.593457 13 1 0 0.123955 -1.118741 1.485405 14 1 0 -1.493544 1.262186 -1.212726 15 1 0 -1.500431 -1.254605 -1.212522 16 1 0 0.129849 1.118622 1.484970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 C 2.491573 1.336206 0.000000 4 C 3.453669 3.158567 2.870848 0.000000 5 C 3.158737 3.453296 3.498876 1.328068 0.000000 6 C 1.336205 2.491574 3.012823 3.499314 2.871080 7 H 1.094259 2.162281 3.405759 4.199511 3.806375 8 H 2.162281 1.094259 2.111998 3.805890 4.198918 9 H 3.480973 2.127707 1.079894 3.343784 4.248187 10 H 4.110384 3.631470 2.931613 1.080882 2.126292 11 H 3.631537 4.109985 4.024778 2.126292 1.080882 12 H 2.127706 3.480973 4.092020 4.248868 3.344392 13 H 2.800042 2.134485 1.081238 2.776115 3.267602 14 H 2.985976 3.550869 3.973244 2.124315 1.081772 15 H 3.551326 2.985927 2.864557 1.081772 2.124314 16 H 2.134485 2.800045 2.812450 3.267723 2.775908 6 7 8 9 10 6 C 0.000000 7 H 2.111998 0.000000 8 H 3.405757 2.369424 0.000000 9 H 4.092017 4.289190 2.479017 0.000000 10 H 4.025278 4.991516 4.350756 3.212795 0.000000 11 H 2.931747 4.351118 4.990959 4.834697 2.524577 12 H 1.079894 2.479015 4.289186 5.170714 4.835405 13 H 2.812452 3.859366 3.097326 1.804762 2.593668 14 H 2.864610 3.333262 4.131547 4.774347 3.099769 15 H 3.973707 4.132225 3.332807 3.127687 1.804082 16 H 1.081238 3.097326 3.859367 3.850448 3.517897 11 12 13 14 15 11 H 0.000000 12 H 3.213356 0.000000 13 H 3.517629 3.850454 0.000000 14 H 1.804082 3.128156 3.945254 0.000000 15 H 3.099769 4.775008 3.152125 2.516800 0.000000 16 H 2.593330 1.804761 2.237372 3.151759 3.945438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896558 2.7628190 1.9241407 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7077167582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745387406361E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-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=4.80D-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=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089180 0.000008428 0.000178175 2 6 0.001089854 -0.000014430 0.000178619 3 6 0.001996751 -0.000082714 0.000674786 4 6 -0.003032061 0.000005240 -0.000858673 5 6 -0.003032147 0.000011664 -0.000858596 6 6 0.001995744 0.000071517 0.000674327 7 1 0.000056897 -0.000004328 -0.000006451 8 1 0.000057040 0.000004019 -0.000006378 9 1 0.000213969 -0.000003246 0.000079272 10 1 -0.000297107 0.000001847 -0.000090862 11 1 -0.000297123 -0.000000214 -0.000090851 12 1 0.000213763 0.000002060 0.000079201 13 1 0.000177299 -0.000013683 0.000068369 14 1 -0.000204694 -0.000000897 -0.000044639 15 1 -0.000204660 0.000002061 -0.000044647 16 1 0.000177294 0.000012676 0.000068349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032147 RMS 0.000812097 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 = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002247323 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48697 # 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 1.295365 0.730508 -0.264403 2 6 0 1.291200 -0.737459 -0.264315 3 6 0 0.684309 -1.508459 0.642528 4 6 0 -1.891597 -0.659051 -0.394669 5 6 0 -1.887968 0.668918 -0.394779 6 6 0 0.692618 1.505050 0.642187 7 1 0 1.841734 1.179431 -1.099533 8 1 0 1.834800 -1.189573 -1.099531 9 1 0 0.693709 -2.587487 0.599964 10 1 0 -2.265536 -1.256220 0.425007 11 1 0 -2.258642 1.268256 0.424797 12 1 0 0.708147 2.584001 0.599492 13 1 0 0.137489 -1.119485 1.490257 14 1 0 -1.509097 1.262305 -1.216093 15 1 0 -1.515981 -1.254636 -1.215889 16 1 0 0.143380 1.119289 1.489821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467973 0.000000 3 C 2.491764 1.336085 0.000000 4 C 3.479162 3.186430 2.903887 0.000000 5 C 3.186597 3.478797 3.526129 1.327974 0.000000 6 C 1.336085 2.491765 3.013521 3.526552 2.904107 7 H 1.094301 2.162207 3.405754 4.220735 3.829880 8 H 2.162207 1.094300 2.111892 3.829401 4.220150 9 H 3.481122 2.127576 1.079907 3.375198 4.273025 10 H 4.135503 3.659871 2.968590 1.080884 2.126208 11 H 3.659936 4.135112 4.051977 2.126208 1.080884 12 H 2.127575 3.481122 4.092756 4.273688 3.375786 13 H 2.800354 2.134366 1.081183 2.807513 3.294574 14 H 3.008908 3.570238 3.992823 2.124301 1.081763 15 H 3.570685 3.008859 2.891266 1.081762 2.124301 16 H 2.134366 2.800356 2.813462 3.294682 2.807299 6 7 8 9 10 6 C 0.000000 7 H 2.111891 0.000000 8 H 3.405753 2.369014 0.000000 9 H 4.092754 4.289046 2.478817 0.000000 10 H 4.052463 5.012612 4.375090 3.249617 0.000000 11 H 2.968715 4.375449 5.012062 4.859405 2.524485 12 H 1.079907 2.478815 4.289043 5.171508 4.860096 13 H 2.813463 3.859595 3.097221 1.804724 2.632106 14 H 2.891311 3.353881 4.148125 4.792840 3.099739 15 H 3.993272 4.148791 3.353432 3.155400 1.803989 16 H 1.081183 3.097221 3.859596 3.851609 3.546794 11 12 13 14 15 11 H 0.000000 12 H 3.250160 0.000000 13 H 3.546541 3.851613 0.000000 14 H 1.803989 3.155852 3.963395 0.000000 15 H 3.099738 4.793484 3.174186 2.516950 0.000000 16 H 2.631764 1.804724 2.238781 3.173816 3.963567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853179 2.7127589 1.9002582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4090035048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741162380843E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.53D-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=4.82D-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=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 0.001006792 0.000004326 0.000160287 2 6 0.001007313 -0.000009882 0.000160601 3 6 0.001655569 -0.000026952 0.000538336 4 6 -0.002603824 0.000002610 -0.000703096 5 6 -0.002603951 0.000011913 -0.000703052 6 6 0.001654453 0.000017662 0.000537947 7 1 0.000057722 -0.000001966 -0.000001617 8 1 0.000057815 0.000001654 -0.000001570 9 1 0.000169637 0.000000137 0.000063074 10 1 -0.000261833 0.000002243 -0.000079622 11 1 -0.000261860 -0.000000805 -0.000079617 12 1 0.000169452 -0.000001078 0.000063019 13 1 0.000149551 -0.000004575 0.000055195 14 1 -0.000173184 -0.000001563 -0.000032526 15 1 -0.000173142 0.000002551 -0.000032529 16 1 0.000149490 0.000003724 0.000055170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603951 RMS 0.000692555 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 = 0.002261214 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74828 # 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 1.303454 0.730517 -0.263153 2 6 0 1.299294 -0.737513 -0.263064 3 6 0 0.696935 -1.508554 0.646612 4 6 0 -1.911859 -0.658955 -0.399983 5 6 0 -1.908232 0.668934 -0.400093 6 6 0 0.705235 1.505073 0.646267 7 1 0 1.847615 1.179347 -1.099802 8 1 0 1.840688 -1.189522 -1.099796 9 1 0 0.708749 -2.587626 0.605568 10 1 0 -2.289770 -1.256100 0.417895 11 1 0 -2.282879 1.268270 0.417685 12 1 0 0.723171 2.584056 0.605090 13 1 0 0.150741 -1.119670 1.494734 14 1 0 -1.524371 1.262413 -1.219014 15 1 0 -1.531252 -1.254656 -1.218810 16 1 0 0.156625 1.119398 1.494296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468036 0.000000 3 C 2.491782 1.335983 0.000000 4 C 3.505367 3.215031 2.936492 0.000000 5 C 3.215194 3.505010 3.553018 1.327893 0.000000 6 C 1.335983 2.491783 3.013639 3.553426 2.936700 7 H 1.094323 2.162207 3.405707 4.242965 3.854414 8 H 2.162207 1.094322 2.111846 3.853940 4.242387 9 H 3.481153 2.127483 1.079917 3.405656 4.297107 10 H 4.161939 3.689717 3.006068 1.080890 2.126130 11 H 3.689783 4.161555 4.079515 2.126131 1.080890 12 H 2.127482 3.481153 4.092905 4.297752 3.406225 13 H 2.800377 2.134261 1.081143 2.838404 3.320971 14 H 3.032025 3.589795 4.011610 2.124291 1.081758 15 H 3.590230 3.031976 2.917032 1.081758 2.124291 16 H 2.134261 2.800379 2.813651 3.321063 2.838179 6 7 8 9 10 6 C 0.000000 7 H 2.111845 0.000000 8 H 3.405706 2.368879 0.000000 9 H 4.092903 4.288985 2.478759 0.000000 10 H 4.079986 5.035153 4.400966 3.286228 0.000000 11 H 3.006185 4.401324 5.034609 4.883960 2.524380 12 H 1.079917 2.478758 4.288982 5.171702 4.884635 13 H 2.813652 3.859597 3.097158 1.804684 2.671009 14 H 2.917070 3.375115 4.165311 4.810273 3.099713 15 H 4.012044 4.165967 3.374668 3.181629 1.803928 16 H 1.081143 3.097158 3.859597 3.851845 3.575819 11 12 13 14 15 11 H 0.000000 12 H 3.286753 0.000000 13 H 3.575584 3.851848 0.000000 14 H 1.803927 3.182065 3.980547 0.000000 15 H 3.099712 4.810899 3.195410 2.517079 0.000000 16 H 2.670661 1.804684 2.239076 3.195035 3.980704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822889 2.6635931 1.8765967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1153964024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000218 0.000001 -0.000012 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737564304556E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-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 0.000921952 0.000001284 0.000145781 2 6 0.000922342 -0.000006376 0.000145986 3 6 0.001367316 0.000002447 0.000422015 4 6 -0.002230269 0.000000170 -0.000570698 5 6 -0.002230410 0.000012276 -0.000570678 6 6 0.001366198 -0.000010126 0.000421676 7 1 0.000058196 -0.000000599 0.000002380 8 1 0.000058246 0.000000285 0.000002405 9 1 0.000134993 0.000001767 0.000049405 10 1 -0.000230643 0.000002793 -0.000070683 11 1 -0.000230676 -0.000001528 -0.000070681 12 1 0.000134833 -0.000002517 0.000049362 13 1 0.000123859 0.000000324 0.000043066 14 1 -0.000144874 -0.000002368 -0.000021185 15 1 -0.000144828 0.000003199 -0.000021184 16 1 0.000123765 -0.000001030 0.000043034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230410 RMS 0.000589446 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 = 0.002394167 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00958 # 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 1.312119 0.730518 -0.261793 2 6 0 1.307962 -0.737561 -0.261702 3 6 0 0.709188 -1.508460 0.650330 4 6 0 -1.932248 -0.658863 -0.405032 5 6 0 -1.928623 0.668956 -0.405141 6 6 0 0.717478 1.504911 0.649982 7 1 0 1.854513 1.179352 -1.099599 8 1 0 1.847589 -1.189563 -1.099591 9 1 0 0.722865 -2.587570 0.610672 10 1 0 -2.315000 -1.255975 0.410631 11 1 0 -2.308112 1.268284 0.410421 12 1 0 0.737271 2.583920 0.610189 13 1 0 0.163499 -1.119495 1.498701 14 1 0 -1.539156 1.262509 -1.221359 15 1 0 -1.546034 -1.254668 -1.221155 16 1 0 0.169371 1.119149 1.498258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 C 2.491689 1.335896 0.000000 4 C 3.532254 3.244334 2.968635 0.000000 5 C 3.244495 3.531904 3.579554 1.327824 0.000000 6 C 1.335896 2.491690 3.013382 3.579947 2.968831 7 H 1.094332 2.162255 3.405636 4.266265 3.880064 8 H 2.162255 1.094332 2.111841 3.879591 4.265693 9 H 3.481109 2.127418 1.079925 3.435286 4.320558 10 H 4.189786 3.721107 3.044162 1.080901 2.126060 11 H 3.721175 4.189410 4.107550 2.126060 1.080901 12 H 2.127418 3.481109 4.092674 4.321186 3.435837 13 H 2.800217 2.134172 1.081113 2.868543 3.346662 14 H 3.055087 3.609336 4.029460 2.124284 1.081759 15 H 3.609761 3.055036 2.941580 1.081759 2.124284 16 H 2.134172 2.800218 2.813311 3.346736 2.868306 6 7 8 9 10 6 C 0.000000 7 H 2.111841 0.000000 8 H 3.405635 2.368926 0.000000 9 H 4.092673 4.288980 2.478795 0.000000 10 H 4.108005 5.059294 4.428581 3.322918 0.000000 11 H 3.044270 4.428941 5.058755 4.908618 2.524268 12 H 1.079925 2.478794 4.288978 5.171510 4.909275 13 H 2.813311 3.859455 3.097127 1.804642 2.710255 14 H 2.941611 3.396871 4.183005 4.826612 3.099692 15 H 4.029878 4.183653 3.396423 3.206262 1.803895 16 H 1.081113 3.097126 3.859455 3.851484 3.605031 11 12 13 14 15 11 H 0.000000 12 H 3.323427 0.000000 13 H 3.604816 3.851487 0.000000 14 H 1.803894 3.206684 3.996462 0.000000 15 H 3.099692 4.827221 3.215337 2.517187 0.000000 16 H 2.709899 1.804642 2.238652 3.214955 3.996602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803690 2.6154106 1.8531224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8266432474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000255 0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734504829192E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=4.85D-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=9.73D-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 0.000837901 -0.000000952 0.000133916 2 6 0.000838176 -0.000003678 0.000134031 3 6 0.001124756 0.000013867 0.000323562 4 6 -0.001905884 -0.000002377 -0.000458635 5 6 -0.001906022 0.000013018 -0.000458628 6 6 0.001123706 -0.000020192 0.000323259 7 1 0.000058156 0.000000067 0.000005565 8 1 0.000058171 -0.000000379 0.000005570 9 1 0.000107867 0.000002208 0.000037819 10 1 -0.000203269 0.000003643 -0.000064147 11 1 -0.000203308 -0.000002530 -0.000064146 12 1 0.000107732 -0.000002809 0.000037788 13 1 0.000100685 0.000002308 0.000032283 14 1 -0.000119645 -0.000003444 -0.000010242 15 1 -0.000119595 0.000004135 -0.000010238 16 1 0.000100574 -0.000002883 0.000032243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906022 RMS 0.000500819 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002830421 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27089 # 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 1.321350 0.730511 -0.260300 2 6 0 1.317195 -0.737605 -0.260208 3 6 0 0.721047 -1.508272 0.653629 4 6 0 -1.952740 -0.658776 -0.409780 5 6 0 -1.949117 0.668983 -0.409890 6 6 0 0.729325 1.504656 0.653278 7 1 0 1.862539 1.179401 -1.098858 8 1 0 1.855615 -1.189655 -1.098851 9 1 0 0.736183 -2.587413 0.615204 10 1 0 -2.341405 -1.255847 0.403132 11 1 0 -2.334521 1.268301 0.402923 12 1 0 0.750573 2.583689 0.614718 13 1 0 0.175558 -1.119140 1.502027 14 1 0 -1.553188 1.262593 -1.222961 15 1 0 -1.560061 -1.254671 -1.222757 16 1 0 0.181414 1.118725 1.501578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468122 0.000000 3 C 2.491541 1.335821 0.000000 4 C 3.559793 3.274304 3.000270 0.000000 5 C 3.274465 3.559451 3.605730 1.327764 0.000000 6 C 1.335821 2.491542 3.012939 3.606106 3.000454 7 H 1.094334 2.162324 3.405554 4.290697 3.906908 8 H 2.162324 1.094334 2.111858 3.906433 4.290127 9 H 3.481026 2.127372 1.079931 3.464180 4.343474 10 H 4.219186 3.754191 3.083031 1.080917 2.125997 11 H 3.754261 4.218819 4.136267 2.125998 1.080917 12 H 2.127372 3.481027 4.092252 4.344085 3.464714 13 H 2.799973 2.134099 1.081092 2.897689 3.371507 14 H 3.077791 3.628606 4.046162 2.124280 1.081767 15 H 3.629022 3.077736 2.964556 1.081766 2.124279 16 H 2.134099 2.799974 2.812710 3.371560 2.897437 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405554 2.369066 0.000000 9 H 4.092251 4.289006 2.478878 0.000000 10 H 4.136705 5.085229 4.458173 3.359998 0.000000 11 H 3.083130 4.458538 5.084694 4.933640 2.524157 12 H 1.079931 2.478878 4.289005 5.171121 4.934281 13 H 2.812710 3.859249 3.097116 1.804599 2.749793 14 H 2.964579 3.418993 4.201055 4.841757 3.099679 15 H 4.046564 4.201696 3.418541 3.229092 1.803888 16 H 1.081093 3.097116 3.859249 3.850829 3.634528 11 12 13 14 15 11 H 0.000000 12 H 3.360492 0.000000 13 H 3.634337 3.850831 0.000000 14 H 1.803888 3.229500 4.010833 0.000000 15 H 3.099678 4.842349 3.233449 2.517273 0.000000 16 H 2.749426 1.804600 2.237874 3.233057 4.010953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793936 2.5682961 1.8298137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5426441845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000287 0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731906112879E-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=1.38D-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=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-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 0.000757258 -0.000002531 0.000123711 2 6 0.000757422 -0.000001654 0.000123744 3 6 0.000921165 0.000014884 0.000241005 4 6 -0.001625386 -0.000005393 -0.000364189 5 6 -0.001625505 0.000014475 -0.000364188 6 6 0.000920212 -0.000020074 0.000240722 7 1 0.000057552 0.000000295 0.000008050 8 1 0.000057536 -0.000000603 0.000008036 9 1 0.000086467 0.000001974 0.000028106 10 1 -0.000179282 0.000005001 -0.000060245 11 1 -0.000179328 -0.000004023 -0.000060248 12 1 0.000086359 -0.000002457 0.000028084 13 1 0.000080244 0.000002572 0.000022896 14 1 -0.000097446 -0.000004988 0.000000832 15 1 -0.000097389 0.000005556 0.000000837 16 1 0.000080122 -0.000003033 0.000022847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625505 RMS 0.000424932 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 = 0.003983797 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53219 # 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 1.331141 0.730498 -0.258657 2 6 0 1.326988 -0.737646 -0.258565 3 6 0 0.732475 -1.508060 0.656456 4 6 0 -1.973302 -0.658692 -0.414189 5 6 0 -1.969681 0.669015 -0.414298 6 6 0 0.740740 1.504379 0.656101 7 1 0 1.871804 1.179460 -1.097516 8 1 0 1.864875 -1.189764 -1.097514 9 1 0 0.748784 -2.587228 0.619099 10 1 0 -2.369221 -1.255718 0.395277 11 1 0 -2.362341 1.268324 0.395067 12 1 0 0.763160 2.583433 0.618609 13 1 0 0.186720 -1.118747 1.504582 14 1 0 -1.566124 1.262663 -1.223603 15 1 0 -1.572993 -1.254665 -1.223399 16 1 0 0.192555 1.118268 1.504124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 C 2.491381 1.335757 0.000000 4 C 3.587950 3.304900 3.031326 0.000000 5 C 3.305062 3.587614 3.631503 1.327712 0.000000 6 C 1.335757 2.491381 3.012451 3.631862 3.031497 7 H 1.094334 2.162396 3.405474 4.316315 3.935016 8 H 2.162396 1.094334 2.111884 3.934536 4.315746 9 H 3.480934 2.127337 1.079937 3.492375 4.365899 10 H 4.250337 3.789177 3.122885 1.080937 2.125944 11 H 3.789251 4.249976 4.165876 2.125944 1.080937 12 H 2.127337 3.480934 4.091783 4.366494 3.492895 13 H 2.799718 2.134043 1.081079 2.925581 3.395329 14 H 3.099753 3.647277 4.061415 2.124277 1.081782 15 H 3.647683 3.099693 2.985506 1.081782 2.124276 16 H 2.134043 2.799719 2.812055 3.395356 2.925309 6 7 8 9 10 6 C 0.000000 7 H 2.111883 0.000000 8 H 3.405473 2.369234 0.000000 9 H 4.091782 4.289041 2.478976 0.000000 10 H 4.166296 5.113200 4.490027 3.397789 0.000000 11 H 3.122976 4.490400 5.112666 4.959291 2.524051 12 H 1.079937 2.478975 4.289040 5.170680 4.959916 13 H 2.812055 3.859039 3.097120 1.804559 2.789651 14 H 2.985522 3.441245 4.219248 4.855513 3.099674 15 H 4.061799 4.219886 3.440784 3.249795 1.803910 16 H 1.081079 3.097120 3.859039 3.850111 3.664430 11 12 13 14 15 11 H 0.000000 12 H 3.398270 0.000000 13 H 3.664266 3.850113 0.000000 14 H 1.803909 3.250192 4.023254 0.000000 15 H 3.099674 4.856089 3.249145 2.517338 0.000000 16 H 2.789268 1.804559 2.237023 3.248738 4.023350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792657 2.5223388 1.8066740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2636348935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000315 0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729699452864E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681859 -0.000003481 0.000114371 2 6 0.000681915 -0.000000284 0.000114327 3 6 0.000750635 0.000011395 0.000172420 4 6 -0.001383871 -0.000009392 -0.000284846 5 6 -0.001383966 0.000017129 -0.000284850 6 6 0.000749778 -0.000015635 0.000172146 7 1 0.000056403 0.000000283 0.000010022 8 1 0.000056360 -0.000000585 0.000009987 9 1 0.000069405 0.000001476 0.000020135 10 1 -0.000158071 0.000007192 -0.000059451 11 1 -0.000158127 -0.000006334 -0.000059455 12 1 0.000069323 -0.000001866 0.000020122 13 1 0.000062576 0.000002041 0.000014772 14 1 -0.000078367 -0.000007309 0.000012792 15 1 -0.000078302 0.000007773 0.000012798 16 1 0.000062447 -0.000002403 0.000014709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383966 RMS 0.000360257 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 = 0.006573748 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79347 # 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 1.341490 0.730481 -0.256857 2 6 0 1.337337 -0.737686 -0.256767 3 6 0 0.743419 -1.507868 0.658755 4 6 0 -1.993884 -0.658612 -0.418206 5 6 0 -1.990266 0.669050 -0.418315 6 6 0 0.751671 1.504126 0.658395 7 1 0 1.882415 1.179508 -1.095513 8 1 0 1.875476 -1.189868 -1.095520 9 1 0 0.760704 -2.587059 0.622303 10 1 0 -2.398748 -1.255589 0.386896 11 1 0 -2.391873 1.268356 0.386686 12 1 0 0.775067 2.583196 0.621812 13 1 0 0.196779 -1.118399 1.506230 14 1 0 -1.577534 1.262716 -1.223003 15 1 0 -1.584398 -1.254651 -1.222797 16 1 0 0.202589 1.117860 1.505758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 C 2.491233 1.335702 0.000000 4 C 3.616674 3.336067 3.061684 0.000000 5 C 3.336231 3.616343 3.656786 1.327667 0.000000 6 C 1.335702 2.491234 3.012006 3.657127 3.061842 7 H 1.094335 2.162461 3.405402 4.343170 3.964445 8 H 2.162461 1.094335 2.111908 3.963954 4.342596 9 H 3.480848 2.127310 1.079944 3.519847 4.387820 10 H 4.283488 3.826336 3.163979 1.080964 2.125901 11 H 3.826416 4.283134 4.196606 2.125901 1.080964 12 H 2.127310 3.480848 4.091354 4.388399 3.520353 13 H 2.799499 2.134003 1.081071 2.951925 3.417896 14 H 3.120483 3.664927 4.074798 2.124276 1.081808 15 H 3.665325 3.120417 3.003846 1.081808 2.124276 16 H 2.134003 2.799499 2.811470 3.417892 2.951627 6 7 8 9 10 6 C 0.000000 7 H 2.111908 0.000000 8 H 3.405401 2.369386 0.000000 9 H 4.091354 4.289073 2.479067 0.000000 10 H 4.197008 5.143499 4.524473 3.436621 0.000000 11 H 3.164061 4.524859 5.142963 4.985828 2.523954 12 H 1.079944 2.479066 4.289073 5.170275 4.986437 13 H 2.811470 3.858861 3.097132 1.804522 2.829927 14 H 3.003853 3.463297 4.237299 4.867574 3.099681 15 H 4.075163 4.237939 3.462820 3.267906 1.803962 16 H 1.081071 3.097132 3.858860 3.849468 3.694870 11 12 13 14 15 11 H 0.000000 12 H 3.437091 0.000000 13 H 3.694739 3.849470 0.000000 14 H 1.803961 3.268293 4.033188 0.000000 15 H 3.099681 4.868135 3.261709 2.517377 0.000000 16 H 2.829524 1.804522 2.236267 3.261281 4.033255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799727 2.4776457 1.7837387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9903310375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000340 0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727824012886E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=9.65D-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 0.000612790 -0.000003755 0.000105552 2 6 0.000612747 0.000000381 0.000105435 3 6 0.000608182 0.000007234 0.000115788 4 6 -0.001176923 -0.000015152 -0.000218343 5 6 -0.001176975 0.000021736 -0.000218348 6 6 0.000607412 -0.000010685 0.000115516 7 1 0.000054753 0.000000144 0.000011719 8 1 0.000054686 -0.000000438 0.000011663 9 1 0.000055666 0.000000988 0.000013748 10 1 -0.000138790 0.000010721 -0.000062604 11 1 -0.000138863 -0.000009973 -0.000062610 12 1 0.000055602 -0.000001305 0.000013741 13 1 0.000047616 0.000001293 0.000007660 14 1 -0.000062735 -0.000010904 0.000026748 15 1 -0.000062653 0.000011283 0.000026755 16 1 0.000047484 -0.000001568 0.000007580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176975 RMS 0.000305474 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 = 0.011475601 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05475 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352391 0.730459 -0.254903 2 6 0 1.348236 -0.737724 -0.254815 3 6 0 0.753805 -1.507714 0.660467 4 6 0 -2.014410 -0.658536 -0.421771 5 6 0 -2.010795 0.669088 -0.421880 6 6 0 0.762043 1.503913 0.660102 7 1 0 1.894473 1.179535 -1.092790 8 1 0 1.887515 -1.189960 -1.092810 9 1 0 0.771930 -2.586924 0.624781 10 1 0 -2.430342 -1.255460 0.377756 11 1 0 -2.423472 1.268401 0.377546 12 1 0 0.786281 2.582998 0.624289 13 1 0 0.205524 -1.118127 1.506824 14 1 0 -1.586880 1.262750 -1.220792 15 1 0 -1.593738 -1.254629 -1.220586 16 1 0 0.211303 1.117536 1.506335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 C 2.491110 1.335655 0.000000 4 C 3.645888 3.367719 3.091174 0.000000 5 C 3.367888 3.645561 3.681434 1.327629 0.000000 6 C 1.335655 2.491110 3.011638 3.681755 3.091318 7 H 1.094338 2.162512 3.405340 4.371286 3.995221 8 H 2.162512 1.094338 2.111930 3.994712 4.370701 9 H 3.480777 2.127289 1.079951 3.546497 4.409157 10 H 4.318935 3.865986 3.206610 1.081000 2.125870 11 H 3.866073 4.318588 4.228705 2.125870 1.081000 12 H 2.127289 3.480777 4.091001 4.409723 3.546993 13 H 2.799331 2.133980 1.081069 2.976376 3.438911 14 H 3.139361 3.681020 4.085757 2.124278 1.081850 15 H 3.681413 3.139286 3.018836 1.081849 2.124277 16 H 2.133980 2.799331 2.811003 3.438869 2.976044 6 7 8 9 10 6 C 0.000000 7 H 2.111930 0.000000 8 H 3.405340 2.369506 0.000000 9 H 4.091001 4.289098 2.479144 0.000000 10 H 4.229087 5.176459 4.561880 3.476832 0.000000 11 H 3.206682 4.562284 5.175916 5.013507 2.523871 12 H 1.079951 2.479144 4.289098 5.169942 5.014101 13 H 2.811004 3.858729 3.097152 1.804489 2.870792 14 H 3.018834 3.484699 4.254831 4.877511 3.099705 15 H 4.086104 4.255479 3.484198 3.282800 1.804052 16 H 1.081070 3.097152 3.858728 3.848956 3.726001 11 12 13 14 15 11 H 0.000000 12 H 3.477293 0.000000 13 H 3.725910 3.848957 0.000000 14 H 1.804052 3.283180 4.039948 0.000000 15 H 3.099704 4.878057 3.270282 2.517388 0.000000 16 H 2.870359 1.804490 2.235670 3.269827 4.039980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815840 2.4343587 1.7610807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7240286357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000363 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726225617229E-01 A.U. after 10 cycles NFock= 9 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=1.34D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550533 -0.000003226 0.000097390 2 6 0.000550386 0.000000209 0.000097196 3 6 0.000489746 0.000004384 0.000069007 4 6 -0.001000632 -0.000023848 -0.000162681 5 6 -0.001000626 0.000029450 -0.000162686 6 6 0.000489033 -0.000007184 0.000068722 7 1 0.000052633 -0.000000090 0.000013417 8 1 0.000052545 -0.000000195 0.000013332 9 1 0.000044518 0.000000650 0.000008719 10 1 -0.000120234 0.000016370 -0.000071080 11 1 -0.000120336 -0.000015729 -0.000071086 12 1 0.000044475 -0.000000906 0.000008723 13 1 0.000035256 0.000000576 0.000001246 14 1 -0.000051262 -0.000016536 0.000044316 15 1 -0.000051154 0.000016855 0.000044326 16 1 0.000035118 -0.000000778 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000632 RMS 0.000259493 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 = 0.020524553 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31599 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363823 0.730434 -0.252806 2 6 0 1.359663 -0.737762 -0.252723 3 6 0 0.763537 -1.507598 0.661528 4 6 0 -2.034768 -0.658462 -0.424811 5 6 0 -2.031156 0.669128 -0.424921 6 6 0 0.771759 1.503741 0.661156 7 1 0 1.908053 1.179542 -1.089289 8 1 0 1.901066 -1.190040 -1.089333 9 1 0 0.782407 -2.586825 0.626499 10 1 0 -2.464394 -1.255333 0.367550 11 1 0 -2.457530 1.268460 0.367340 12 1 0 0.796750 2.582839 0.626009 13 1 0 0.212736 -1.117929 1.506216 14 1 0 -1.593520 1.262760 -1.216507 15 1 0 -1.600373 -1.254597 -1.216301 16 1 0 0.218473 1.117294 1.505701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 C 2.491011 1.335616 0.000000 4 C 3.675465 3.399716 3.119563 0.000000 5 C 3.399892 3.675139 3.705242 1.327596 0.000000 6 C 1.335616 2.491012 3.011350 3.705542 3.119691 7 H 1.094344 2.162552 3.405290 4.400640 4.027316 8 H 2.162552 1.094344 2.111949 4.026780 4.400037 9 H 3.480722 2.127273 1.079960 3.572158 4.429768 10 H 4.356990 3.908456 3.251092 1.081051 2.125855 11 H 3.908554 4.356646 4.262431 2.125855 1.081051 12 H 2.127273 3.480722 4.090726 4.430322 3.572645 13 H 2.799215 2.133972 1.081074 2.998542 3.458022 14 H 3.155626 3.694896 4.093607 2.124283 1.081912 15 H 3.695285 3.155537 3.029574 1.081911 2.124283 16 H 2.133971 2.799215 2.810655 3.457930 2.998163 6 7 8 9 10 6 C 0.000000 7 H 2.111949 0.000000 8 H 3.405290 2.369593 0.000000 9 H 4.090726 4.289118 2.479210 0.000000 10 H 4.262790 5.212418 4.602610 3.518755 0.000000 11 H 3.251152 4.603042 5.211859 5.042576 2.523803 12 H 1.079960 2.479210 4.289117 5.169683 5.043157 13 H 2.810655 3.858642 3.097181 1.804461 2.912467 14 H 3.029561 3.504872 4.271363 4.884773 3.099751 15 H 4.093932 4.272028 3.504335 3.293688 1.804195 16 H 1.081075 3.097181 3.858641 3.848573 3.757994 11 12 13 14 15 11 H 0.000000 12 H 3.519210 0.000000 13 H 3.757953 3.848574 0.000000 14 H 1.804194 3.294065 4.042705 0.000000 15 H 3.099751 4.885306 3.273857 2.517367 0.000000 16 H 2.911993 1.804463 2.235230 3.273361 4.042692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842321 2.3926757 1.7388139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4666755314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724855568589E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.56D-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 0.000495151 -0.000001740 0.000090322 2 6 0.000494898 -0.000000943 0.000090041 3 6 0.000392030 0.000003565 0.000030004 4 6 -0.000851615 -0.000037186 -0.000116135 5 6 -0.000851526 0.000041957 -0.000116139 6 6 0.000391354 -0.000005841 0.000029695 7 1 0.000050060 -0.000000443 0.000015411 8 1 0.000049959 0.000000164 0.000015284 9 1 0.000035462 0.000000498 0.000004796 10 1 -0.000100665 0.000025275 -0.000086883 11 1 -0.000100813 -0.000024748 -0.000086891 12 1 0.000035434 -0.000000707 0.000004807 13 1 0.000025368 -0.000000073 -0.000004808 14 1 -0.000045240 -0.000025329 0.000067719 15 1 -0.000045089 0.000025620 0.000067730 16 1 0.000025232 -0.000000068 -0.000004953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851615 RMS 0.000221551 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 = 0.036735282 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57721 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375735 0.730406 -0.250584 2 6 0 1.371566 -0.737799 -0.250510 3 6 0 0.772500 -1.507513 0.661874 4 6 0 -2.054796 -0.658392 -0.427247 5 6 0 -2.051187 0.669170 -0.427356 6 6 0 0.780705 1.503604 0.661495 7 1 0 1.923183 1.179532 -1.084968 8 1 0 1.916153 -1.190110 -1.085044 9 1 0 0.792051 -2.586755 0.627427 10 1 0 -2.501263 -1.255208 0.355887 11 1 0 -2.494405 1.268536 0.355677 12 1 0 0.806389 2.582714 0.626941 13 1 0 0.218201 -1.117788 1.504261 14 1 0 -1.596748 1.262742 -1.209588 15 1 0 -1.603594 -1.254555 -1.209381 16 1 0 0.223884 1.117119 1.503712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 C 2.490935 1.335584 0.000000 4 C 3.705201 3.431837 3.146553 0.000000 5 C 3.432024 3.704872 3.727946 1.327567 0.000000 6 C 1.335584 2.490935 3.011128 3.728224 3.146663 7 H 1.094353 2.162581 3.405251 4.431126 4.060608 8 H 2.162581 1.094353 2.111968 4.060032 4.430492 9 H 3.480682 2.127263 1.079969 3.596590 4.449451 10 H 4.397908 3.954016 3.297698 1.081121 2.125858 11 H 3.954127 4.397564 4.298007 2.125859 1.081121 12 H 2.127263 3.480682 4.090516 4.449996 3.597073 13 H 2.799141 2.133978 1.081086 3.017994 3.474837 14 H 3.168394 3.705791 4.097563 2.124294 1.082002 15 H 3.706179 3.168288 3.035030 1.082002 2.124293 16 H 2.133978 2.799141 2.810402 3.474683 3.017554 6 7 8 9 10 6 C 0.000000 7 H 2.111968 0.000000 8 H 3.405251 2.369652 0.000000 9 H 4.090516 4.289134 2.479270 0.000000 10 H 4.298344 5.251642 4.646944 3.562677 0.000000 11 H 3.297745 4.647414 5.251060 5.073254 2.523753 12 H 1.079969 2.479270 4.289134 5.169489 5.073824 13 H 2.810402 3.858594 3.097220 1.804440 2.955188 14 H 3.035004 3.523119 4.286312 4.888723 3.099829 15 H 4.097866 4.287005 3.522532 3.299657 1.804405 16 H 1.081087 3.097220 3.858592 3.848294 3.791025 11 12 13 14 15 11 H 0.000000 12 H 3.563129 0.000000 13 H 3.791045 3.848295 0.000000 14 H 1.804405 3.300035 4.040538 0.000000 15 H 3.099829 4.889247 3.271315 2.517307 0.000000 16 H 2.954658 1.804441 2.234915 3.270765 4.040469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880846 2.3528656 1.7170967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2209040222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723669559139E-01 A.U. after 10 cycles NFock= 9 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=1.32D-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=4.89D-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=9.51D-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=1.60D-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 0.000446484 0.000000877 0.000084868 2 6 0.000446114 -0.000003248 0.000084482 3 6 0.000312396 0.000004871 -0.000003052 4 6 -0.000726975 -0.000057334 -0.000077262 5 6 -0.000726769 0.000061409 -0.000077267 6 6 0.000311724 -0.000006737 -0.000003405 7 1 0.000047031 -0.000000957 0.000017959 8 1 0.000046923 0.000000681 0.000017772 9 1 0.000028133 0.000000525 0.000001729 10 1 -0.000077686 0.000038887 -0.000112485 11 1 -0.000077903 -0.000038495 -0.000112494 12 1 0.000028118 -0.000000699 0.000001752 13 1 0.000017836 -0.000000714 -0.000010807 14 1 -0.000046676 -0.000038717 0.000099604 15 1 -0.000046455 0.000039022 0.000099617 16 1 0.000017705 0.000000627 -0.000011011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726975 RMS 0.000191397 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 = 0.064528741 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83839 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388026 0.730376 -0.248266 2 6 0 1.383844 -0.737836 -0.248202 3 6 0 0.780574 -1.507450 0.661454 4 6 0 -2.074283 -0.658325 -0.429002 5 6 0 -2.070676 0.669213 -0.429112 6 6 0 0.788759 1.503495 0.661065 7 1 0 1.939796 1.179506 -1.079810 8 1 0 1.932705 -1.190173 -1.079933 9 1 0 0.800762 -2.586707 0.627542 10 1 0 -2.541168 -1.255086 0.342312 11 1 0 -2.534315 1.268630 0.342100 12 1 0 0.815101 2.582616 0.627063 13 1 0 0.221752 -1.117688 1.500855 14 1 0 -1.595900 1.262692 -1.199421 15 1 0 -1.602740 -1.254502 -1.199213 16 1 0 0.227364 1.116994 1.500259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 C 2.490875 1.335558 0.000000 4 C 3.734801 3.463763 3.171800 0.000000 5 C 3.463967 3.734465 3.749243 1.327543 0.000000 6 C 1.335559 2.490875 3.010957 3.749496 3.171889 7 H 1.094364 2.162604 3.405222 4.462511 4.094838 8 H 2.162604 1.094364 2.111989 4.094206 4.461832 9 H 3.480655 2.127260 1.079978 3.619506 4.467963 10 H 4.441780 4.002746 3.346566 1.081216 2.125884 11 H 4.002875 4.441433 4.335561 2.125884 1.081216 12 H 2.127260 3.480655 4.090357 4.468502 3.619990 13 H 2.799100 2.133998 1.081106 3.034326 3.488985 14 H 3.176771 3.712924 4.096849 2.124312 1.082130 15 H 3.713318 3.176642 3.034180 1.082129 2.124311 16 H 2.133998 2.799100 2.810221 3.488751 3.033804 6 7 8 9 10 6 C 0.000000 7 H 2.111990 0.000000 8 H 3.405222 2.369690 0.000000 9 H 4.090357 4.289150 2.479328 0.000000 10 H 4.335871 5.294214 4.694947 3.608749 0.000000 11 H 3.346598 4.695470 5.293595 5.105667 2.523725 12 H 1.079978 2.479328 4.289150 5.169343 5.106229 13 H 2.810221 3.858576 3.097270 1.804424 2.999137 14 H 3.034138 3.538697 4.299055 4.888727 3.099947 15 H 4.097127 4.299793 3.538042 3.299792 1.804700 16 H 1.081107 3.097271 3.858575 3.848094 3.825228 11 12 13 14 15 11 H 0.000000 12 H 3.609203 0.000000 13 H 3.825327 3.848094 0.000000 14 H 1.804700 3.300177 4.032562 0.000000 15 H 3.099947 4.889245 3.261573 2.517203 0.000000 16 H 2.998532 1.804426 2.234689 3.260949 4.032422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933071 2.3152608 1.6961286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9899118068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000415 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722626922314E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=9.46D-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 0.000404273 0.000004653 0.000081373 2 6 0.000403771 -0.000006721 0.000080848 3 6 0.000248653 0.000008093 -0.000031547 4 6 -0.000624207 -0.000086372 -0.000044915 5 6 -0.000623839 0.000089873 -0.000044924 6 6 0.000247958 -0.000009660 -0.000031970 7 1 0.000043570 -0.000001658 0.000021199 8 1 0.000043466 0.000001377 0.000020922 9 1 0.000022253 0.000000701 -0.000000685 10 1 -0.000048419 0.000058597 -0.000149936 11 1 -0.000048740 -0.000058377 -0.000149945 12 1 0.000022250 -0.000000849 -0.000000646 13 1 0.000012500 -0.000001408 -0.000016913 14 1 -0.000058099 -0.000058082 0.000142165 15 1 -0.000057777 0.000058460 0.000142180 16 1 0.000012386 0.000001371 -0.000017208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624207 RMS 0.000169594 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 = 0.106262608 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09952 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400546 0.730345 -0.245882 2 6 0 1.396344 -0.737873 -0.245835 3 6 0 0.787660 -1.507405 0.660250 4 6 0 -2.092989 -0.658262 -0.430028 5 6 0 -2.089386 0.669255 -0.430139 6 6 0 0.795822 1.503408 0.659848 7 1 0 1.957704 1.179470 -1.073847 8 1 0 1.950525 -1.190232 -1.074035 9 1 0 0.808458 -2.586676 0.626846 10 1 0 -2.584036 -1.254966 0.326354 11 1 0 -2.577188 1.268742 0.326142 12 1 0 0.822803 2.582540 0.626378 13 1 0 0.223321 -1.117614 1.495975 14 1 0 -1.590554 1.262604 -1.185434 15 1 0 -1.597388 -1.254436 -1.185225 16 1 0 0.228841 1.116907 1.495315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 C 2.490829 1.335539 0.000000 4 C 3.763898 3.495098 3.194980 0.000000 5 C 3.495326 3.763548 3.768845 1.327522 0.000000 6 C 1.335539 2.490829 3.010824 3.769069 3.195045 7 H 1.094378 2.162622 3.405200 4.494427 4.129602 8 H 2.162621 1.094377 2.112013 4.128892 4.493682 9 H 3.480639 2.127264 1.079988 3.640626 4.485065 10 H 4.488407 4.054406 3.397579 1.081340 2.125932 11 H 4.054559 4.488053 4.375023 2.125932 1.081340 12 H 2.127264 3.480639 4.090236 4.485603 3.641117 13 H 2.799085 2.134031 1.081134 3.047259 3.500205 14 H 3.180053 3.715685 4.090893 2.124337 1.082297 15 H 3.716090 3.179893 3.026256 1.082297 2.124336 16 H 2.134031 2.799085 2.810094 3.499867 3.046628 6 7 8 9 10 6 C 0.000000 7 H 2.112014 0.000000 8 H 3.405201 2.369713 0.000000 9 H 4.090237 4.289169 2.479389 0.000000 10 H 4.375304 5.339891 4.746317 3.656878 0.000000 11 H 3.397592 4.746913 5.339217 5.139773 2.523717 12 H 1.079988 2.479389 4.289170 5.169236 5.140332 13 H 2.810093 3.858583 3.097331 1.804415 3.044360 14 H 3.026194 3.550985 4.309067 4.884319 3.100107 15 H 4.091143 4.309870 3.550235 3.293411 1.805089 16 H 1.081136 3.097333 3.858581 3.847951 3.860638 11 12 13 14 15 11 H 0.000000 12 H 3.657342 0.000000 13 H 3.860837 3.847950 0.000000 14 H 1.805089 3.293810 4.018151 0.000000 15 H 3.100107 4.884835 3.243846 2.517049 0.000000 16 H 3.043652 1.804417 2.234529 3.243122 4.017919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000179 2.2801995 1.6761241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7769941915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000422 0.000001 -0.000045 Rot= 1.000000 0.000001 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721690602569E-01 A.U. after 11 cycles NFock= 10 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=1.28D-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=2.88D-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=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-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 0.000368215 0.000009371 0.000079802 2 6 0.000367565 -0.000011137 0.000079099 3 6 0.000198858 0.000012743 -0.000056223 4 6 -0.000541020 -0.000124979 -0.000018249 5 6 -0.000540445 0.000128016 -0.000018263 6 6 0.000198118 -0.000014116 -0.000056743 7 1 0.000039795 -0.000002516 0.000025026 8 1 0.000039705 0.000002219 0.000024614 9 1 0.000017615 0.000000981 -0.000002590 10 1 -0.000010417 0.000084844 -0.000199028 11 1 -0.000010876 -0.000084846 -0.000199041 12 1 0.000017624 -0.000001111 -0.000002532 13 1 0.000009097 -0.000002158 -0.000023023 14 1 -0.000081651 -0.000083867 0.000195292 15 1 -0.000081192 0.000084387 0.000195311 16 1 0.000009009 0.000002169 -0.000023452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541020 RMS 0.000157478 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 = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169826594 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36064 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413108 0.730313 -0.243470 2 6 0 1.408878 -0.737910 -0.243446 3 6 0 0.793729 -1.507373 0.658300 4 6 0 -2.110713 -0.658203 -0.430330 5 6 0 -2.107113 0.669296 -0.430442 6 6 0 0.801863 1.503340 0.657882 7 1 0 1.976589 1.179425 -1.067172 8 1 0 1.969291 -1.190288 -1.067452 9 1 0 0.815112 -2.586658 0.625386 10 1 0 -2.629408 -1.254850 0.307624 11 1 0 -2.622567 1.268871 0.307409 12 1 0 0.829472 2.582483 0.624936 13 1 0 0.223009 -1.117561 1.489717 14 1 0 -1.580748 1.262478 -1.167245 15 1 0 -1.587574 -1.254355 -1.167034 16 1 0 0.228407 1.116851 1.488969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 C 2.490795 1.335525 0.000000 4 C 3.792125 3.525450 3.215896 0.000000 5 C 3.525711 3.791753 3.786572 1.327504 0.000000 6 C 1.335525 2.490795 3.010723 3.786763 3.215932 7 H 1.094393 2.162636 3.405186 4.526421 4.164407 8 H 2.162635 1.094392 2.112039 4.163588 4.525583 9 H 3.480633 2.127274 1.079999 3.659771 4.500601 10 H 4.537236 4.108364 3.450305 1.081484 2.125998 11 H 4.108551 4.536867 4.416076 2.125998 1.081484 12 H 2.127274 3.480633 4.090147 4.501147 3.660279 13 H 2.799091 2.134074 1.081169 3.056771 3.508466 14 H 3.178008 3.713869 4.079562 2.124364 1.082499 15 H 3.714293 3.177807 3.011057 1.082498 2.124364 16 H 2.134075 2.799091 2.810009 3.507992 3.055993 6 7 8 9 10 6 C 0.000000 7 H 2.112040 0.000000 8 H 3.405186 2.369724 0.000000 9 H 4.090148 4.289191 2.479451 0.000000 10 H 4.416323 5.388039 4.800315 3.706670 0.000000 11 H 3.450294 4.801012 5.387287 5.175311 2.523729 12 H 1.079999 2.479451 4.289191 5.169160 5.175872 13 H 2.810008 3.858610 3.097402 1.804411 3.090708 14 H 3.010969 3.559714 4.316109 4.875399 3.100300 15 H 4.079780 4.317003 3.558835 3.280350 1.805556 16 H 1.081171 3.097404 3.858608 3.847853 3.897133 11 12 13 14 15 11 H 0.000000 12 H 3.707152 0.000000 13 H 3.897462 3.847852 0.000000 14 H 1.805556 3.280775 3.997195 0.000000 15 H 3.100300 4.875920 3.217957 2.516842 0.000000 16 H 3.089861 1.804414 2.234419 3.217098 3.996843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082398 2.2479106 1.6572558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5846307496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000422 0.000001 -0.000041 Rot= 1.000000 0.000001 0.000277 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828132381E-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-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 0.000337964 0.000014441 0.000079656 2 6 0.000337132 -0.000015892 0.000078710 3 6 0.000161157 0.000017984 -0.000077060 4 6 -0.000475172 -0.000170823 0.000003282 5 6 -0.000474358 0.000173491 0.000003254 6 6 0.000160346 -0.000019269 -0.000077720 7 1 0.000035933 -0.000003429 0.000029002 8 1 0.000035880 0.000003099 0.000028405 9 1 0.000014031 0.000001297 -0.000004093 10 1 0.000036751 0.000116033 -0.000255348 11 1 0.000036129 -0.000116311 -0.000255364 12 1 0.000014046 -0.000001420 -0.000004009 13 1 0.000007224 -0.000002896 -0.000028683 14 1 -0.000117436 -0.000114493 0.000254619 15 1 -0.000116816 0.000115226 0.000254646 16 1 0.000007190 0.000002961 -0.000029297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475172 RMS 0.000155816 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 = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248590276 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62177 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425542 0.730282 -0.241060 2 6 0 1.421274 -0.737946 -0.241066 3 6 0 0.798848 -1.507351 0.655705 4 6 0 -2.127363 -0.658149 -0.429980 5 6 0 -2.123767 0.669335 -0.430093 6 6 0 0.806949 1.503287 0.655267 7 1 0 1.996064 1.179374 -1.059933 8 1 0 1.988606 -1.190341 -1.060335 9 1 0 0.820794 -2.586651 0.623265 10 1 0 -2.676476 -1.254738 0.285900 11 1 0 -2.669642 1.269013 0.285681 12 1 0 0.835178 2.582442 0.622841 13 1 0 0.221105 -1.117526 1.482302 14 1 0 -1.567102 1.262316 -1.144781 15 1 0 -1.573919 -1.254259 -1.144565 16 1 0 0.226346 1.116821 1.481439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 C 2.490769 1.335513 0.000000 4 C 3.819236 3.554557 3.234589 0.000000 5 C 3.554862 3.818833 3.802446 1.327488 0.000000 6 C 1.335514 2.490770 3.010649 3.802598 3.234591 7 H 1.094409 2.162648 3.405177 4.558067 4.198791 8 H 2.162647 1.094408 2.112064 4.197830 4.557105 9 H 3.480635 2.127288 1.080010 3.676965 4.514581 10 H 4.587433 4.163690 3.504061 1.081632 2.126074 11 H 4.163920 4.587041 4.458199 2.126074 1.081632 12 H 2.127287 3.480635 4.090086 4.515142 3.677500 13 H 2.799114 2.134124 1.081209 3.063192 3.514050 14 H 3.171071 3.707848 4.063314 2.124386 1.082719 15 H 3.708300 3.170815 2.989156 1.082719 2.124386 16 H 2.134125 2.799114 2.809960 3.513400 3.062226 6 7 8 9 10 6 C 0.000000 7 H 2.112066 0.000000 8 H 3.405178 2.369727 0.000000 9 H 4.090087 4.289214 2.479511 0.000000 10 H 4.458406 5.437720 4.855871 3.757486 0.000000 11 H 3.504022 4.856699 5.436862 5.211837 2.523761 12 H 1.080010 2.479512 4.289215 5.169112 5.212407 13 H 2.809958 3.858651 3.097477 1.804411 3.137862 14 H 2.989039 3.565141 4.320384 4.862363 3.100503 15 H 4.063495 4.321401 3.564094 3.261156 1.806062 16 H 1.081211 3.097481 3.858649 3.847796 3.934460 11 12 13 14 15 11 H 0.000000 12 H 3.757997 0.000000 13 H 3.934957 3.847794 0.000000 14 H 1.806063 3.261620 3.970251 0.000000 15 H 3.100503 4.862895 3.184531 2.516584 0.000000 16 H 3.136837 1.804414 2.234353 3.183497 3.969744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178707 2.2183847 1.6395836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4134159474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000416 0.000001 -0.000038 Rot= 1.000000 0.000001 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013470303E-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=9.33D-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 0.000312983 0.000019051 0.000080073 2 6 0.000311958 -0.000020181 0.000078828 3 6 0.000133748 0.000022778 -0.000093444 4 6 -0.000424384 -0.000218294 0.000019947 5 6 -0.000423339 0.000220676 0.000019897 6 6 0.000132853 -0.000024061 -0.000094279 7 1 0.000032308 -0.000004247 0.000032481 8 1 0.000032306 0.000003869 0.000031658 9 1 0.000011366 0.000001572 -0.000005236 10 1 0.000090354 0.000148373 -0.000310388 11 1 0.000089564 -0.000148968 -0.000310415 12 1 0.000011389 -0.000001696 -0.000005120 13 1 0.000006379 -0.000003507 -0.000033237 14 1 -0.000162338 -0.000146168 0.000311633 15 1 -0.000161556 0.000147172 0.000311677 16 1 0.000006411 0.000003631 -0.000034075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424384 RMS 0.000162601 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 = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333479006 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88294 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437741 0.730251 -0.238669 2 6 0 1.433422 -0.737982 -0.238715 3 6 0 0.803196 -1.507339 0.652618 4 6 0 -2.143014 -0.658097 -0.429109 5 6 0 -2.139423 0.669371 -0.429226 6 6 0 0.811258 1.503249 0.652154 7 1 0 2.015763 1.179320 -1.052298 8 1 0 2.008101 -1.190391 -1.052860 9 1 0 0.825673 -2.586654 0.620628 10 1 0 -2.724257 -1.254633 0.261191 11 1 0 -2.717433 1.269165 0.260966 12 1 0 0.840094 2.582415 0.620239 13 1 0 0.218048 -1.117510 1.474042 14 1 0 -1.550751 1.262124 -1.118327 15 1 0 -1.557557 -1.254147 -1.118104 16 1 0 0.223092 1.116816 1.473031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468240 0.000000 3 C 2.490753 1.335503 0.000000 4 C 3.845203 3.582391 3.251384 0.000000 5 C 3.582754 3.844758 3.816734 1.327473 0.000000 6 C 1.335504 2.490753 3.010598 3.816840 3.251347 7 H 1.094425 2.162657 3.405172 4.589106 4.232475 8 H 2.162656 1.094423 2.112086 4.231331 4.587984 9 H 3.480643 2.127303 1.080023 3.692477 4.527217 10 H 4.638087 4.219375 3.558089 1.081764 2.126146 11 H 4.219660 4.637663 4.500799 2.126147 1.081764 12 H 2.127303 3.480643 4.090048 4.527801 3.693053 13 H 2.799152 2.134177 1.081250 3.067191 3.517534 14 H 3.160344 3.698571 4.043171 2.124392 1.082936 15 H 3.699061 3.160017 2.961877 1.082935 2.124392 16 H 2.134180 2.799152 2.809944 3.516662 3.065985 6 7 8 9 10 6 C 0.000000 7 H 2.112089 0.000000 8 H 3.405172 2.369724 0.000000 9 H 4.090049 4.289238 2.479566 0.000000 10 H 4.500958 5.487911 4.911829 3.808606 0.000000 11 H 3.558017 4.912828 5.486914 5.248838 2.523807 12 H 1.080023 2.479568 4.289238 5.169089 5.249423 13 H 2.809942 3.858705 3.097553 1.804414 3.185430 14 H 2.961728 3.568086 4.322562 4.846075 3.100685 15 H 4.043306 4.323738 3.566825 3.237059 1.806556 16 H 1.081254 3.097558 3.858703 3.847777 3.972303 11 12 13 14 15 11 H 0.000000 12 H 3.809160 0.000000 13 H 3.973011 3.847773 0.000000 14 H 1.806556 3.237580 3.938487 0.000000 15 H 3.100685 4.846625 3.144942 2.516279 0.000000 16 H 3.184179 1.804418 2.234332 3.143687 3.937785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286917 2.1913075 1.6230118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2614243842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719228976194E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-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 0.000292453 0.000022519 0.000080239 2 6 0.000291209 -0.000023323 0.000078636 3 6 0.000115072 0.000026278 -0.000104560 4 6 -0.000386391 -0.000260343 0.000031785 5 6 -0.000385175 0.000262509 0.000031702 6 6 0.000114082 -0.000027632 -0.000105600 7 1 0.000029140 -0.000004843 0.000034900 8 1 0.000029193 0.000004402 0.000033806 9 1 0.000009498 0.000001752 -0.000006034 10 1 0.000144980 0.000177104 -0.000354515 11 1 0.000144051 -0.000178031 -0.000354567 12 1 0.000009531 -0.000001883 -0.000005880 13 1 0.000006156 -0.000003897 -0.000036108 14 1 -0.000210490 -0.000174118 0.000356663 15 1 -0.000209574 0.000175423 0.000356743 16 1 0.000006264 0.000004085 -0.000037211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386391 RMS 0.000173045 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420482046 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437374 0.730253 -0.238795 2 6 0 1.433056 -0.737982 -0.238840 3 6 0 0.803145 -1.507336 0.652670 4 6 0 -2.142623 -0.658099 -0.429046 5 6 0 -2.139033 0.669371 -0.429163 6 6 0 0.811209 1.503247 0.652206 7 1 0 2.015086 1.179325 -1.052592 8 1 0 2.007431 -1.190391 -1.053151 9 1 0 0.825596 -2.586652 0.620669 10 1 0 -2.724830 -1.254623 0.259241 11 1 0 -2.718006 1.269157 0.259016 12 1 0 0.840015 2.582414 0.620280 13 1 0 0.218328 -1.117508 1.474282 14 1 0 -1.549399 1.262099 -1.116263 15 1 0 -1.556205 -1.254129 -1.116040 16 1 0 0.223378 1.116813 1.473274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 C 2.490735 1.335472 0.000000 4 C 3.844489 3.581626 3.250979 0.000000 5 C 3.581987 3.844045 3.816389 1.327475 0.000000 6 C 1.335472 2.490735 3.010594 3.816496 3.250943 7 H 1.094387 2.162640 3.405123 4.588189 4.231479 8 H 2.162641 1.094387 2.112009 4.230342 4.587073 9 H 3.480634 2.127287 1.080024 3.692093 4.526904 10 H 4.638071 4.219362 3.558828 1.080992 2.125749 11 H 4.219646 4.637649 4.501376 2.125749 1.080992 12 H 2.127286 3.480634 4.090045 4.527487 3.692667 13 H 2.799094 2.134102 1.081214 3.067214 3.517554 14 H 3.158105 3.696652 4.041455 2.123992 1.082174 15 H 3.697140 3.157779 2.959558 1.082174 2.123992 16 H 2.134102 2.799093 2.809925 3.516688 3.066016 6 7 8 9 10 6 C 0.000000 7 H 2.112009 0.000000 8 H 3.405125 2.369728 0.000000 9 H 4.090046 4.289204 2.479507 0.000000 10 H 4.501537 5.487422 4.911292 3.809259 0.000000 11 H 3.558757 4.912285 5.486430 5.249302 2.523789 12 H 1.080024 2.479506 4.289206 5.169086 5.249887 13 H 2.809924 3.858610 3.097437 1.804387 3.187052 14 H 2.959410 3.566015 4.320849 4.844628 3.099603 15 H 4.041591 4.322018 3.564760 3.234927 1.804739 16 H 1.081216 3.097438 3.858608 3.847760 3.973602 11 12 13 14 15 11 H 0.000000 12 H 3.809812 0.000000 13 H 3.974305 3.847757 0.000000 14 H 1.804739 3.235447 3.936790 0.000000 15 H 3.099602 4.845177 3.142833 2.516237 0.000000 16 H 3.185807 1.804390 2.234327 3.141584 3.936093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288977 2.1920850 1.6234077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2727403971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214110478E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000307169 -0.000000706 0.000060114 2 6 0.000305731 -0.000000957 0.000058941 3 6 0.000104386 0.000000210 -0.000083391 4 6 -0.000388897 0.000000774 0.000027821 5 6 -0.000389044 0.000001417 0.000027692 6 6 0.000103311 -0.000000853 -0.000084111 7 1 0.000041984 -0.000000131 0.000016570 8 1 0.000041497 -0.000000090 0.000016180 9 1 0.000009847 -0.000000017 -0.000006080 10 1 -0.000103225 0.000000637 -0.000059054 11 1 -0.000103251 -0.000000083 -0.000059075 12 1 0.000009938 -0.000000043 -0.000005993 13 1 -0.000007102 -0.000000007 -0.000018284 14 1 0.000037597 -0.000000864 0.000063645 15 1 0.000037629 0.000000679 0.000063668 16 1 -0.000007568 0.000000035 -0.000018642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389044 RMS 0.000109826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007623957 Magnitude of analytic gradient = 0.0007608945 Magnitude of difference = 0.0000048572 Angle between gradients (degrees)= 0.3475 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693367260 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14416 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449690 0.730222 -0.236309 2 6 0 1.445306 -0.738018 -0.236408 3 6 0 0.807047 -1.507336 0.649210 4 6 0 -2.157924 -0.658048 -0.427877 5 6 0 -2.154340 0.669406 -0.428001 6 6 0 0.815063 1.503222 0.648715 7 1 0 2.035409 1.179265 -1.044451 8 1 0 2.027487 -1.190438 -1.045218 9 1 0 0.830015 -2.586667 0.617636 10 1 0 -2.771768 -1.254535 0.233770 11 1 0 -2.764957 1.269323 0.233532 12 1 0 0.844486 2.582401 0.617295 13 1 0 0.214388 -1.117514 1.465291 14 1 0 -1.533201 1.261912 -1.088490 15 1 0 -1.539991 -1.254022 -1.088252 16 1 0 0.219186 1.116835 1.464091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 C 2.490743 1.335494 0.000000 4 C 3.870254 3.609200 3.266873 0.000000 5 C 3.609636 3.869755 3.829936 1.327459 0.000000 6 C 1.335495 2.490744 3.010569 3.829986 3.266791 7 H 1.094440 2.162666 3.405170 4.619515 4.265438 8 H 2.162665 1.094437 2.112105 4.264061 4.618188 9 H 3.480657 2.127318 1.080037 3.706811 4.538915 10 H 4.688383 4.274525 3.611705 1.081840 2.126195 11 H 4.274883 4.687918 4.543329 2.126196 1.081840 12 H 2.127317 3.480657 4.090033 4.539533 3.707445 13 H 2.799204 2.134234 1.081292 3.069700 3.519732 14 H 3.147466 3.687447 4.020585 2.124367 1.083108 15 H 3.687984 3.147046 2.931132 1.083107 2.124367 16 H 2.134238 2.799205 2.809962 3.518580 3.068197 6 7 8 9 10 6 C 0.000000 7 H 2.112108 0.000000 8 H 3.405171 2.369717 0.000000 9 H 4.090035 4.289260 2.479613 0.000000 10 H 4.543430 5.537705 4.967169 3.859374 0.000000 11 H 3.611597 4.968386 5.536529 5.285832 2.523867 12 H 1.080037 2.479615 4.289261 5.169089 5.286441 13 H 2.809959 3.858771 3.097628 1.804418 3.233039 14 H 2.930948 3.569839 4.323702 4.827755 3.100794 15 H 4.020663 4.325077 3.568305 3.209818 1.806936 16 H 1.081297 3.097635 3.858769 3.847796 4.010348 11 12 13 14 15 11 H 0.000000 12 H 3.859990 0.000000 13 H 4.011324 3.847791 0.000000 14 H 1.806936 3.210419 3.903529 0.000000 15 H 3.100794 4.828330 3.101139 2.515944 0.000000 16 H 3.231507 1.804424 2.234355 3.099609 3.902579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403933 2.1660738 1.6072873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1242752673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000408 0.000001 -0.000039 Rot= 1.000000 0.000001 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718465808906E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=4.91D-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=9.26D-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 0.000274967 0.000024849 0.000079872 2 6 0.000273472 -0.000025302 0.000077833 3 6 0.000104032 0.000028431 -0.000110015 4 6 -0.000358912 -0.000284485 0.000038630 5 6 -0.000357671 0.000286493 0.000038494 6 6 0.000102942 -0.000029936 -0.000111293 7 1 0.000026296 -0.000005214 0.000036166 8 1 0.000026419 0.000004692 0.000034751 9 1 0.000008328 0.000001846 -0.000006479 10 1 0.000187151 0.000193650 -0.000372774 11 1 0.000186164 -0.000194868 -0.000372874 12 1 0.000008371 -0.000001991 -0.000006277 13 1 0.000006467 -0.000004071 -0.000037235 14 1 -0.000247828 -0.000189815 0.000374852 15 1 -0.000246864 0.000191390 0.000374999 16 1 0.000006667 0.000004330 -0.000038648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374999 RMS 0.000179172 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462464164 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449247 0.730224 -0.236469 2 6 0 1.444866 -0.738017 -0.236566 3 6 0 0.807002 -1.507333 0.649286 4 6 0 -2.157469 -0.658050 -0.427805 5 6 0 -2.153886 0.669406 -0.427929 6 6 0 0.815020 1.503220 0.648791 7 1 0 2.034582 1.179270 -1.044832 8 1 0 2.026671 -1.190439 -1.045595 9 1 0 0.829941 -2.586666 0.617698 10 1 0 -2.772260 -1.254523 0.231594 11 1 0 -2.765450 1.269312 0.231356 12 1 0 0.844410 2.582400 0.617356 13 1 0 0.214748 -1.117513 1.465610 14 1 0 -1.531808 1.261886 -1.086192 15 1 0 -1.538598 -1.254003 -1.085955 16 1 0 0.219555 1.116832 1.464414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 C 2.490724 1.335460 0.000000 4 C 3.869408 3.608295 3.266420 0.000000 5 C 3.608729 3.868911 3.829549 1.327460 0.000000 6 C 1.335459 2.490724 3.010564 3.829600 3.266339 7 H 1.094399 2.162648 3.405117 4.618415 4.264246 8 H 2.162649 1.094399 2.112022 4.262879 4.617097 9 H 3.480647 2.127299 1.080038 3.706381 4.538564 10 H 4.688222 4.274355 3.612409 1.080997 2.125760 11 H 4.274710 4.687759 4.543879 2.125760 1.080997 12 H 2.127299 3.480647 4.090029 4.539180 3.707013 13 H 2.799142 2.134154 1.081254 3.069779 3.519800 14 H 3.145057 3.685385 4.018768 2.123930 1.082277 15 H 3.685919 3.144640 2.928664 1.082277 2.123929 16 H 2.134154 2.799141 2.809942 3.518657 3.068286 6 7 8 9 10 6 C 0.000000 7 H 2.112022 0.000000 8 H 3.405120 2.369722 0.000000 9 H 4.090031 4.289223 2.479547 0.000000 10 H 4.543982 5.536997 4.966393 3.859992 0.000000 11 H 3.612302 4.967602 5.535829 5.286271 2.523844 12 H 1.080038 2.479547 4.289226 5.169086 5.286879 13 H 2.809940 3.858669 3.097504 1.804391 3.234777 14 H 2.928483 3.567586 4.321842 4.826226 3.099612 15 H 4.018847 4.323207 3.566064 3.207554 1.804954 16 H 1.081256 3.097505 3.858667 3.847778 4.011749 11 12 13 14 15 11 H 0.000000 12 H 3.860606 0.000000 13 H 4.012717 3.847774 0.000000 14 H 1.804954 3.208153 3.901755 0.000000 15 H 3.099611 4.826798 3.098924 2.515898 0.000000 16 H 3.233255 1.804395 2.234351 3.097404 3.900813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405752 2.1669557 1.6077471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1368721352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448298965E-01 A.U. after 9 cycles NFock= 8 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 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 0.000291580 -0.000000617 0.000057811 2 6 0.000289803 -0.000000953 0.000056338 3 6 0.000091967 0.000000003 -0.000086479 4 6 -0.000361709 0.000000502 0.000033428 5 6 -0.000361917 0.000001539 0.000033197 6 6 0.000090729 -0.000000583 -0.000087330 7 1 0.000040337 -0.000000136 0.000016396 8 1 0.000039742 -0.000000076 0.000015911 9 1 0.000008669 -0.000000036 -0.000006456 10 1 -0.000098743 0.000000767 -0.000063312 11 1 -0.000098779 -0.000000237 -0.000063350 12 1 0.000008788 -0.000000018 -0.000006342 13 1 -0.000007616 -0.000000060 -0.000018403 14 1 0.000037641 -0.000001020 0.000068696 15 1 0.000037684 0.000000834 0.000068738 16 1 -0.000008176 0.000000090 -0.000018844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361917 RMS 0.000103677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007205105 Magnitude of analytic gradient = 0.0007182973 Magnitude of difference = 0.0000063975 Angle between gradients (degrees)= 0.4781 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766138981 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40540 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461427 0.730195 -0.233965 2 6 0 1.456961 -0.738053 -0.234132 3 6 0 0.810680 -1.507342 0.645659 4 6 0 -2.172403 -0.658000 -0.426469 5 6 0 -2.168830 0.669440 -0.426606 6 6 0 0.818640 1.503205 0.645125 7 1 0 2.054825 1.179210 -1.036520 8 1 0 2.046576 -1.190484 -1.037552 9 1 0 0.834084 -2.586691 0.614452 10 1 0 -2.818381 -1.254440 0.203988 11 1 0 -2.811591 1.269480 0.203725 12 1 0 0.848622 2.582398 0.614175 13 1 0 0.210629 -1.117542 1.456383 14 1 0 -1.515714 1.261692 -1.056007 15 1 0 -1.522480 -1.253889 -1.055744 16 1 0 0.215120 1.116877 1.454944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 C 2.490739 1.335484 0.000000 4 C 3.894722 3.635339 3.281711 0.000000 5 C 3.635872 3.894155 3.842605 1.327445 0.000000 6 C 1.335485 2.490740 3.010558 3.842585 3.281577 7 H 1.094454 2.162675 3.405170 4.649404 4.297804 8 H 2.162673 1.094451 2.112117 4.296131 4.647819 9 H 3.480675 2.127330 1.080053 3.720528 4.550130 10 H 4.737862 4.328644 3.664576 1.081899 2.126236 11 H 4.329097 4.737346 4.585509 2.126237 1.081899 12 H 2.127329 3.480675 4.090038 4.550792 3.721243 13 H 2.799269 2.134291 1.081332 3.071669 3.521473 14 H 3.133945 3.675766 3.996915 2.124330 1.083268 15 H 3.676358 3.133401 2.898732 1.083268 2.124330 16 H 2.134296 2.799270 2.810011 3.519967 3.069796 6 7 8 9 10 6 C 0.000000 7 H 2.112122 0.000000 8 H 3.405171 2.369708 0.000000 9 H 4.090040 4.289280 2.479647 0.000000 10 H 4.585535 5.586560 5.021287 3.909460 0.000000 11 H 3.664428 5.022784 5.585157 5.322565 2.523929 12 H 1.080053 2.479649 4.289281 5.169109 5.323204 13 H 2.810006 3.858846 3.097699 1.804423 3.280569 14 H 2.898515 3.571544 4.324744 4.808538 3.100880 15 H 3.996920 4.326367 3.569666 3.181087 1.807286 16 H 1.081338 3.097707 3.858845 3.847851 4.048477 11 12 13 14 15 11 H 0.000000 12 H 3.910164 0.000000 13 H 4.049794 3.847845 0.000000 14 H 1.807287 3.181801 3.866926 0.000000 15 H 3.100880 4.809143 3.055002 2.515590 0.000000 16 H 3.278691 1.804430 2.234424 3.053135 3.865662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526428 2.1420166 1.5921144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9964314023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726189556E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259723 0.000025408 0.000078160 2 6 0.000257935 -0.000025501 0.000075610 3 6 0.000099310 0.000028549 -0.000108970 4 6 -0.000339964 -0.000302338 0.000040446 5 6 -0.000338808 0.000304235 0.000040225 6 6 0.000098111 -0.000030258 -0.000110510 7 1 0.000023978 -0.000005253 0.000035794 8 1 0.000024167 0.000004638 0.000034020 9 1 0.000007765 0.000001800 -0.000006545 10 1 0.000227359 0.000206078 -0.000379748 11 1 0.000226364 -0.000207615 -0.000379932 12 1 0.000007823 -0.000001964 -0.000006286 13 1 0.000006962 -0.000003952 -0.000036159 14 1 -0.000284467 -0.000201218 0.000380775 15 1 -0.000283509 0.000203104 0.000381029 16 1 0.000007252 0.000004286 -0.000037911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381029 RMS 0.000184109 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 = 0.511999935 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460924 0.730197 -0.234153 2 6 0 1.456462 -0.738052 -0.234318 3 6 0 0.810637 -1.507340 0.645758 4 6 0 -2.171895 -0.658002 -0.426393 5 6 0 -2.168322 0.669439 -0.426530 6 6 0 0.818600 1.503203 0.645225 7 1 0 2.053878 1.179215 -1.036978 8 1 0 2.045644 -1.190484 -1.038003 9 1 0 0.834012 -2.586690 0.614533 10 1 0 -2.818795 -1.254427 0.201590 11 1 0 -2.812005 1.269467 0.201327 12 1 0 0.848546 2.582398 0.614254 13 1 0 0.211050 -1.117542 1.456775 14 1 0 -1.514299 1.261666 -1.053493 15 1 0 -1.521066 -1.253870 -1.053228 16 1 0 0.215556 1.116875 1.455344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 C 2.490720 1.335449 0.000000 4 C 3.893768 3.634319 3.281217 0.000000 5 C 3.634849 3.893204 3.842183 1.327446 0.000000 6 C 1.335449 2.490721 3.010554 3.842166 3.281086 7 H 1.094413 2.162656 3.405117 4.648154 4.296451 8 H 2.162657 1.094413 2.112034 4.294792 4.646582 9 H 3.480664 2.127311 1.080054 3.720059 4.549747 10 H 4.737573 4.328335 3.665246 1.081002 2.125773 11 H 4.328784 4.737059 4.586035 2.125773 1.081002 12 H 2.127310 3.480664 4.090035 4.550407 3.720770 13 H 2.799207 2.134211 1.081294 3.071796 3.521584 14 H 3.131410 3.673601 3.995019 2.123867 1.082387 15 H 3.674189 3.130871 2.896142 1.082386 2.123867 16 H 2.134211 2.799206 2.809992 3.520092 3.069939 6 7 8 9 10 6 C 0.000000 7 H 2.112034 0.000000 8 H 3.405120 2.369713 0.000000 9 H 4.090037 4.289242 2.479580 0.000000 10 H 4.586064 5.585661 5.020303 3.910044 0.000000 11 H 3.665101 5.021788 5.584268 5.322980 2.523904 12 H 1.080054 2.479579 4.289246 5.169108 5.323618 13 H 2.809989 3.858745 3.097575 1.804397 3.282406 14 H 2.895928 3.569168 4.322786 4.806945 3.099624 15 H 3.995026 4.324394 3.567305 3.178715 1.805179 16 H 1.081297 3.097576 3.858743 3.847836 4.049971 11 12 13 14 15 11 H 0.000000 12 H 3.910745 0.000000 13 H 4.051274 3.847830 0.000000 14 H 1.805179 3.179425 3.865088 0.000000 15 H 3.099623 4.807547 3.052692 2.515545 0.000000 16 H 3.280544 1.804402 2.234422 3.050840 3.863835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527967 2.1429779 1.5926244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0099975870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706615637E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277071 -0.000000530 0.000055750 2 6 0.000274893 -0.000000951 0.000053914 3 6 0.000087096 -0.000000184 -0.000084529 4 6 -0.000342975 0.000000219 0.000033879 5 6 -0.000343285 0.000001722 0.000033482 6 6 0.000085668 -0.000000379 -0.000085523 7 1 0.000038291 -0.000000136 0.000015877 8 1 0.000037569 -0.000000063 0.000015275 9 1 0.000008100 -0.000000053 -0.000006437 10 1 -0.000092301 0.000000927 -0.000065745 11 1 -0.000092354 -0.000000431 -0.000065809 12 1 0.000008253 0.000000000 -0.000006291 13 1 -0.000006997 -0.000000113 -0.000017716 14 1 0.000034289 -0.000001162 0.000071030 15 1 0.000034350 0.000000995 0.000071100 16 1 -0.000007668 0.000000138 -0.000018256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343285 RMS 0.000098740 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 = 0.0006869902 Magnitude of analytic gradient = 0.0006840888 Magnitude of difference = 0.0000079549 Angle between gradients (degrees)= 0.6191 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 = 0.822331209 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66662 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473066 0.730168 -0.231610 2 6 0 1.468495 -0.738089 -0.231866 3 6 0 0.814409 -1.507357 0.642141 4 6 0 -2.186866 -0.657952 -0.425081 5 6 0 -2.183309 0.669474 -0.425239 6 6 0 0.822302 1.503196 0.641561 7 1 0 2.073943 1.179156 -1.028614 8 1 0 2.065278 -1.190528 -1.029988 9 1 0 0.838183 -2.586723 0.611238 10 1 0 -2.863505 -1.254348 0.172417 11 1 0 -2.856746 1.269631 0.172113 12 1 0 0.852810 2.582403 0.611046 13 1 0 0.207282 -1.117593 1.447647 14 1 0 -1.499718 1.261479 -1.021858 15 1 0 -1.506450 -1.253755 -1.021549 16 1 0 0.211390 1.116939 1.445903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 C 2.490741 1.335474 0.000000 4 C 3.919108 3.661341 3.296680 0.000000 5 C 3.662002 3.918456 3.855413 1.327431 0.000000 6 C 1.335475 2.490742 3.010563 3.855304 3.296491 7 H 1.094468 2.162684 3.405173 4.679072 4.329900 8 H 2.162682 1.094464 2.112125 4.327849 4.677160 9 H 3.480695 2.127338 1.080070 3.734305 4.561417 10 H 4.786167 4.381346 3.716410 1.081912 2.126253 11 H 4.381927 4.785588 4.627091 2.126254 1.081913 12 H 2.127337 3.480695 4.090059 4.562136 3.735131 13 H 2.799345 2.134349 1.081369 3.074138 3.523669 14 H 3.121575 3.665058 3.973730 2.124271 1.083384 15 H 3.665715 3.120866 2.866803 1.083384 2.124272 16 H 2.134354 2.799347 2.810087 3.521711 3.071805 6 7 8 9 10 6 C 0.000000 7 H 2.112131 0.000000 8 H 3.405175 2.369700 0.000000 9 H 4.090062 4.289296 2.479667 0.000000 10 H 4.627020 5.634076 5.073732 3.958571 0.000000 11 H 3.716225 5.075592 5.632384 5.358806 2.523988 12 H 1.080070 2.479669 4.289299 5.169147 5.359483 13 H 2.810081 3.858931 3.097765 1.804428 3.327860 14 H 2.866560 3.574616 4.326847 4.789723 3.100902 15 H 3.973637 4.328778 3.572297 3.152792 1.807527 16 H 1.081376 3.097775 3.858930 3.847941 4.086532 11 12 13 14 15 11 H 0.000000 12 H 3.959399 0.000000 13 H 4.088288 3.847932 0.000000 14 H 1.807528 3.153665 3.830442 0.000000 15 H 3.100904 4.790363 3.008712 2.515243 0.000000 16 H 3.325555 1.804437 2.234536 3.006431 3.828770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650702 2.1183421 1.5771211 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8713092302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016324330E-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=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245144 0.000024672 0.000075189 2 6 0.000243007 -0.000024368 0.000072026 3 6 0.000099737 0.000027182 -0.000101885 4 6 -0.000326918 -0.000304741 0.000037353 5 6 -0.000326034 0.000306567 0.000037004 6 6 0.000098417 -0.000029166 -0.000103718 7 1 0.000021863 -0.000005052 0.000034096 8 1 0.000022124 0.000004328 0.000031902 9 1 0.000007686 0.000001675 -0.000006240 10 1 0.000253445 0.000207994 -0.000366261 11 1 0.000252542 -0.000209837 -0.000366577 12 1 0.000007761 -0.000001861 -0.000005914 13 1 0.000007705 -0.000003617 -0.000033319 14 1 -0.000307709 -0.000202155 0.000365695 15 1 -0.000306863 0.000204347 0.000366107 16 1 0.000008095 0.000004034 -0.000035459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366577 RMS 0.000182878 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 = 0.553194132 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472525 0.730170 -0.231820 2 6 0 1.467959 -0.738088 -0.232072 3 6 0 0.814364 -1.507356 0.642251 4 6 0 -2.186321 -0.657954 -0.424996 5 6 0 -2.182764 0.669473 -0.425154 6 6 0 0.822260 1.503195 0.641673 7 1 0 2.072923 1.179161 -1.029129 8 1 0 2.064279 -1.190528 -1.030491 9 1 0 0.838107 -2.586723 0.611326 10 1 0 -2.863866 -1.254334 0.169848 11 1 0 -2.857107 1.269618 0.169543 12 1 0 0.852729 2.582404 0.611132 13 1 0 0.207735 -1.117594 1.448086 14 1 0 -1.498290 1.261457 -1.019166 15 1 0 -1.505021 -1.253738 -1.018856 16 1 0 0.211863 1.116938 1.446353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 C 2.490722 1.335440 0.000000 4 C 3.918081 3.660246 3.296151 0.000000 5 C 3.660902 3.917434 3.854960 1.327432 0.000000 6 C 1.335440 2.490724 3.010561 3.854855 3.295965 7 H 1.094428 2.162666 3.405122 4.677727 4.328446 8 H 2.162667 1.094428 2.112045 4.326414 4.675833 9 H 3.480684 2.127319 1.080071 3.733802 4.561005 10 H 4.785800 4.380954 3.717064 1.081007 2.125785 11 H 4.381530 4.785224 4.627605 2.125785 1.081007 12 H 2.127318 3.480685 4.090058 4.561721 3.734623 13 H 2.799288 2.134273 1.081334 3.074281 3.523794 14 H 3.118961 3.662830 3.971775 2.123808 1.082497 15 H 3.663481 3.118258 2.864113 1.082496 2.123807 16 H 2.134273 2.799287 2.810072 3.521856 3.071971 6 7 8 9 10 6 C 0.000000 7 H 2.112045 0.000000 8 H 3.405126 2.369705 0.000000 9 H 4.090061 4.289260 2.479602 0.000000 10 H 4.627539 5.633058 5.072623 3.959137 0.000000 11 H 3.716881 5.074465 5.631380 5.359210 2.523961 12 H 1.080071 2.479601 4.289265 5.169148 5.359885 13 H 2.810067 3.858835 3.097648 1.804404 3.329763 14 H 2.863874 3.572175 4.324841 4.788083 3.099638 15 H 3.971683 4.326752 3.569879 3.150332 1.805402 16 H 1.081337 3.097649 3.858834 3.847929 4.088093 11 12 13 14 15 11 H 0.000000 12 H 3.959961 0.000000 13 H 4.089829 3.847921 0.000000 14 H 1.805403 3.151200 3.828542 0.000000 15 H 3.099637 4.788718 3.006305 2.515203 0.000000 16 H 3.327481 1.804410 2.234536 3.004046 3.826885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652008 2.1193509 1.5776626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8853442647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996597102E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262335 -0.000000455 0.000053538 2 6 0.000259676 -0.000000932 0.000051257 3 6 0.000088293 -0.000000337 -0.000077669 4 6 -0.000329996 -0.000000061 0.000029662 5 6 -0.000330459 0.000001943 0.000029011 6 6 0.000086637 -0.000000254 -0.000078818 7 1 0.000035761 -0.000000130 0.000014958 8 1 0.000034886 -0.000000053 0.000014216 9 1 0.000008016 -0.000000065 -0.000006033 10 1 -0.000084022 0.000001091 -0.000065604 11 1 -0.000084101 -0.000000640 -0.000065709 12 1 0.000008209 0.000000011 -0.000005844 13 1 -0.000005399 -0.000000157 -0.000016223 14 1 0.000028139 -0.000001266 0.000070012 15 1 0.000028228 0.000001134 0.000070125 16 1 -0.000006202 0.000000171 -0.000016879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330459 RMS 0.000094320 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 = 0.0006568018 Magnitude of analytic gradient = 0.0006534709 Magnitude of difference = 0.0000090817 Angle between gradients (degrees)= 0.7389 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 = 0.856221052 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92779 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484701 0.730143 -0.229232 2 6 0 1.479993 -0.738125 -0.229605 3 6 0 0.818528 -1.507379 0.638826 4 6 0 -2.201684 -0.657902 -0.423884 5 6 0 -2.198154 0.669510 -0.424080 6 6 0 0.826337 1.503189 0.638189 7 1 0 2.092684 1.179106 -1.020860 8 1 0 2.083482 -1.190571 -1.022681 9 1 0 0.842589 -2.586763 0.608147 10 1 0 -2.906793 -1.254254 0.139732 11 1 0 -2.900083 1.269773 0.139356 12 1 0 0.857335 2.582413 0.608072 13 1 0 0.204837 -1.117665 1.439409 14 1 0 -1.486308 1.261289 -0.987061 15 1 0 -1.492985 -1.253627 -0.986676 16 1 0 0.208455 1.117014 1.437272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 C 2.490745 1.335462 0.000000 4 C 3.943854 3.687671 3.312497 0.000000 5 C 3.688503 3.943097 3.868976 1.327417 0.000000 6 C 1.335464 2.490747 3.010578 3.868750 3.312247 7 H 1.094480 2.162695 3.405177 4.708777 4.362009 8 H 2.162693 1.094476 2.112127 4.359466 4.706446 9 H 3.480715 2.127340 1.080089 3.748758 4.573283 10 H 4.833134 4.432458 3.767118 1.081886 2.126246 11 H 4.433214 4.832478 4.667987 2.126248 1.081888 12 H 2.127339 3.480714 4.090091 4.574076 3.749740 13 H 2.799430 2.134404 1.081400 3.078081 3.527173 14 H 3.111802 3.656546 3.952378 2.124200 1.083455 15 H 3.657277 3.110867 2.837206 1.083456 2.124202 16 H 2.134411 2.799433 2.810185 3.524627 3.075168 6 7 8 9 10 6 C 0.000000 7 H 2.112134 0.000000 8 H 3.405179 2.369695 0.000000 9 H 4.090095 4.289309 2.479671 0.000000 10 H 4.667785 5.680052 5.124267 4.006602 0.000000 11 H 3.766899 5.126602 5.677988 5.394463 2.524036 12 H 1.080088 2.479673 4.289312 5.169197 5.395185 13 H 2.810177 3.859022 3.097823 1.804432 3.374916 14 H 2.836949 3.580095 4.330853 4.772416 3.100871 15 H 3.952149 4.333172 3.577204 3.126598 1.807664 16 H 1.081408 3.097837 3.859021 3.848056 4.124475 11 12 13 14 15 11 H 0.000000 12 H 4.007607 0.000000 13 H 4.126806 3.848045 0.000000 14 H 1.807664 3.127696 3.795675 0.000000 15 H 3.100874 4.773094 2.964283 2.514925 0.000000 16 H 3.372081 1.804443 2.234683 2.961491 3.793463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772901 2.0943809 1.5619964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7427339717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346150690E-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=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-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=1.53D-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 0.000230265 0.000022667 0.000070654 2 6 0.000227692 -0.000021918 0.000066740 3 6 0.000103305 0.000024385 -0.000089512 4 6 -0.000316736 -0.000293999 0.000030182 5 6 -0.000316336 0.000295783 0.000029646 6 6 0.000101825 -0.000026715 -0.000091685 7 1 0.000019953 -0.000004627 0.000031138 8 1 0.000020284 0.000003774 0.000028449 9 1 0.000007927 0.000001479 -0.000005613 10 1 0.000264794 0.000200839 -0.000337014 11 1 0.000264100 -0.000202996 -0.000337521 12 1 0.000008026 -0.000001692 -0.000005202 13 1 0.000008433 -0.000003089 -0.000028953 14 1 -0.000316533 -0.000194290 0.000334805 15 1 -0.000315919 0.000196801 0.000335433 16 1 0.000008920 0.000003599 -0.000031548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337521 RMS 0.000175890 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 = 0.580101949 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484155 0.730145 -0.229452 2 6 0 1.479454 -0.738124 -0.229820 3 6 0 0.818475 -1.507378 0.638933 4 6 0 -2.201128 -0.657904 -0.423787 5 6 0 -2.197598 0.669509 -0.423983 6 6 0 0.826289 1.503189 0.638299 7 1 0 2.091661 1.179110 -1.021396 8 1 0 2.082487 -1.190570 -1.023200 9 1 0 0.842505 -2.586764 0.608230 10 1 0 -2.907113 -1.254241 0.137066 11 1 0 -2.900403 1.269758 0.136691 12 1 0 0.857246 2.582414 0.608151 13 1 0 0.205277 -1.117669 1.439855 14 1 0 -1.484903 1.261271 -0.984257 15 1 0 -1.491580 -1.253614 -0.983871 16 1 0 0.208922 1.117015 1.437734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 C 2.490729 1.335432 0.000000 4 C 3.942811 3.686563 3.311946 0.000000 5 C 3.687387 3.942060 3.868504 1.327418 0.000000 6 C 1.335432 2.490731 3.010578 3.868283 3.311700 7 H 1.094444 2.162678 3.405131 4.707420 4.360543 8 H 2.162679 1.094444 2.112056 4.358026 4.705112 9 H 3.480705 2.127323 1.080090 3.748235 4.572855 10 H 4.832738 4.432037 3.767752 1.081013 2.125794 11 H 4.432786 4.832087 4.668488 2.125794 1.081013 12 H 2.127321 3.480706 4.090092 4.573643 3.749210 13 H 2.799380 2.134337 1.081370 3.078203 3.527280 14 H 3.109201 3.654335 3.950407 2.123756 1.082601 15 H 3.655057 3.108274 2.834475 1.082600 2.123755 16 H 2.134338 2.799380 2.810174 3.524761 3.075319 6 7 8 9 10 6 C 0.000000 7 H 2.112056 0.000000 8 H 3.405136 2.369699 0.000000 9 H 4.090096 4.289275 2.479612 0.000000 10 H 4.668292 5.678995 5.123123 4.007150 0.000000 11 H 3.767537 5.125435 5.676949 5.394856 2.524008 12 H 1.080089 2.479610 4.289281 5.169199 5.395576 13 H 2.810168 3.858937 3.097720 1.804412 3.376816 14 H 2.834223 3.577700 4.328893 4.770767 3.099653 15 H 3.950179 4.331186 3.574840 3.124105 1.805612 16 H 1.081374 3.097722 3.858936 3.848049 4.126047 11 12 13 14 15 11 H 0.000000 12 H 4.008149 0.000000 13 H 4.128352 3.848039 0.000000 14 H 1.805613 3.125195 3.793729 0.000000 15 H 3.099652 4.771438 2.961799 2.514894 0.000000 16 H 3.374010 1.804419 2.234687 2.959036 3.791537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774104 2.0953898 1.5625408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7566590492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716327944863E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000246367 -0.000000402 0.000050812 2 6 0.000243112 -0.000000884 0.000047978 3 6 0.000093460 -0.000000440 -0.000066728 4 6 -0.000319726 -0.000000253 0.000021929 5 6 -0.000320404 0.000002106 0.000020919 6 6 0.000091512 -0.000000214 -0.000068054 7 1 0.000032761 -0.000000116 0.000013652 8 1 0.000031696 -0.000000047 0.000012737 9 1 0.000008251 -0.000000072 -0.000005299 10 1 -0.000074556 0.000001193 -0.000062694 11 1 -0.000074670 -0.000000794 -0.000062856 12 1 0.000008494 0.000000014 -0.000005056 13 1 -0.000003102 -0.000000184 -0.000014040 14 1 0.000020376 -0.000001281 0.000065683 15 1 0.000020501 0.000001196 0.000065857 16 1 -0.000004071 0.000000180 -0.000014839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320404 RMS 0.000089937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006263731 Magnitude of analytic gradient = 0.0006231024 Magnitude of difference = 0.0000093278 Angle between gradients (degrees)= 0.8012 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 = 0.873020620 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18887 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496395 0.730118 -0.226829 2 6 0 1.491506 -0.738161 -0.227359 3 6 0 0.823272 -1.507405 0.635863 4 6 0 -2.217141 -0.657850 -0.423020 5 6 0 -2.213651 0.669549 -0.423277 6 6 0 0.830974 1.503181 0.635156 7 1 0 2.110976 1.179061 -1.013374 8 1 0 2.101066 -1.190613 -1.015791 9 1 0 0.847522 -2.586808 0.605316 10 1 0 -2.948018 -1.254158 0.106684 11 1 0 -2.941385 1.269900 0.106193 12 1 0 0.862430 2.582420 0.605405 13 1 0 0.203696 -1.117754 1.431965 14 1 0 -1.476267 1.261134 -0.952642 15 1 0 -1.482861 -1.253512 -0.952133 16 1 0 0.206671 1.117093 1.429311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 C 2.490751 1.335450 0.000000 4 C 3.969294 3.714673 3.329728 0.000000 5 C 3.715738 3.968403 3.883788 1.327404 0.000000 6 C 1.335452 2.490753 3.010596 3.883401 3.329410 7 H 1.094492 2.162707 3.405182 4.738708 4.394339 8 H 2.162705 1.094486 2.112126 4.391141 4.735827 9 H 3.480732 2.127336 1.080107 3.764374 4.586136 10 H 4.878667 4.481876 3.816647 1.081828 2.126217 11 H 4.482874 4.877918 4.708143 2.126221 1.081830 12 H 2.127334 3.480731 4.090126 4.587022 3.765573 13 H 2.799518 2.134456 1.081425 3.084304 3.532697 14 H 3.105721 3.651149 3.933959 2.124122 1.083483 15 H 3.651961 3.104471 2.811484 1.083485 2.124125 16 H 2.134465 2.799522 2.810293 3.529365 3.080639 6 7 8 9 10 6 C 0.000000 7 H 2.112134 0.000000 8 H 3.405185 2.369696 0.000000 9 H 4.090131 4.289317 2.479661 0.000000 10 H 4.707758 5.724378 5.172739 4.053482 0.000000 11 H 3.816401 5.175716 5.721825 5.429469 2.524066 12 H 1.080107 2.479663 4.289321 5.169250 5.430246 13 H 2.810283 3.859114 3.097875 1.804433 3.421736 14 H 2.811236 3.588695 4.337321 4.757508 3.100792 15 H 3.933533 4.340142 3.585044 3.103870 1.807700 16 H 1.081435 3.097891 3.859114 3.848186 4.162239 11 12 13 14 15 11 H 0.000000 12 H 4.054742 0.000000 13 H 4.165345 3.848172 0.000000 14 H 1.807700 3.105287 3.764005 0.000000 15 H 3.100799 4.758224 2.923496 2.514655 0.000000 16 H 3.418223 1.804446 2.234851 2.920056 3.761059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889389 2.0696585 1.5465244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6057794714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000407 0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724137929E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-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=1.52D-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 0.000214305 0.000019756 0.000064652 2 6 0.000211153 -0.000018488 0.000059780 3 6 0.000107581 0.000020564 -0.000073681 4 6 -0.000305987 -0.000271999 0.000020592 5 6 -0.000306304 0.000273766 0.000019788 6 6 0.000105860 -0.000023326 -0.000076284 7 1 0.000018172 -0.000004061 0.000027317 8 1 0.000018566 0.000003053 0.000024020 9 1 0.000008271 0.000001244 -0.000004772 10 1 0.000260697 0.000185779 -0.000296695 11 1 0.000260344 -0.000188278 -0.000297459 12 1 0.000008402 -0.000001489 -0.000004255 13 1 0.000008952 -0.000002446 -0.000023658 14 1 -0.000309896 -0.000179033 0.000293278 15 1 -0.000309645 0.000181892 0.000294185 16 1 0.000009531 0.000003064 -0.000026808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309896 RMS 0.000163725 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 = 0.587956932 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495876 0.730119 -0.227047 2 6 0 1.490996 -0.738160 -0.227571 3 6 0 0.823209 -1.507405 0.635956 4 6 0 -2.216601 -0.657852 -0.422912 5 6 0 -2.213110 0.669547 -0.423168 6 6 0 0.830917 1.503183 0.635252 7 1 0 2.110011 1.179065 -1.013896 8 1 0 2.100136 -1.190612 -1.016291 9 1 0 0.847431 -2.586810 0.605383 10 1 0 -2.948316 -1.254146 0.103993 11 1 0 -2.941682 1.269884 0.103502 12 1 0 0.862331 2.582423 0.605466 13 1 0 0.204089 -1.117760 1.432381 14 1 0 -1.474915 1.261122 -0.949792 15 1 0 -1.481510 -1.253502 -0.949283 16 1 0 0.207097 1.117097 1.429748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468288 0.000000 3 C 2.490737 1.335424 0.000000 4 C 3.968288 3.713607 3.329172 0.000000 5 C 3.714662 3.967405 3.883311 1.327404 0.000000 6 C 1.335423 2.490740 3.010598 3.882930 3.328859 7 H 1.094461 2.162692 3.405142 4.737414 4.392942 8 H 2.162694 1.094460 2.112065 4.389777 4.734562 9 H 3.480724 2.127321 1.080109 3.763849 4.585705 10 H 4.878293 4.481480 3.817267 1.081020 2.125800 11 H 4.482469 4.877549 4.708636 2.125799 1.081019 12 H 2.127319 3.480724 4.090129 4.586585 3.765039 13 H 2.799477 2.134401 1.081400 3.084375 3.532759 14 H 3.103212 3.649021 3.932012 2.123714 1.082694 15 H 3.649823 3.101973 2.808769 1.082693 2.123713 16 H 2.134402 2.799478 2.810286 3.529462 3.080747 6 7 8 9 10 6 C 0.000000 7 H 2.112065 0.000000 8 H 3.405149 2.369699 0.000000 9 H 4.090135 4.289287 2.479609 0.000000 10 H 4.708259 5.723361 5.171648 4.054020 0.000000 11 H 3.817026 5.174594 5.720831 5.429857 2.524040 12 H 1.080108 2.479607 4.289295 5.169254 5.430632 13 H 2.810279 3.859043 3.097789 1.804417 3.423577 14 H 2.808526 3.586437 4.335483 4.755885 3.099669 15 H 3.931588 4.338269 3.582825 3.101397 1.805799 16 H 1.081405 3.097792 3.859044 3.848185 4.163779 11 12 13 14 15 11 H 0.000000 12 H 4.055273 0.000000 13 H 4.166850 3.848172 0.000000 14 H 1.805799 3.102802 3.762032 0.000000 15 H 3.099668 4.756591 2.920958 2.514633 0.000000 16 H 3.420100 1.804426 2.234860 2.917554 3.759112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890618 2.0706223 1.5470446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6190616873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708637742E-01 A.U. after 9 cycles NFock= 8 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 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 0.000228584 -0.000000372 0.000047356 2 6 0.000224555 -0.000000808 0.000043806 3 6 0.000099898 -0.000000483 -0.000053347 4 6 -0.000308877 -0.000000342 0.000012544 5 6 -0.000309843 0.000002188 0.000011048 6 6 0.000097542 -0.000000264 -0.000054901 7 1 0.000029419 -0.000000095 0.000012067 8 1 0.000028105 -0.000000045 0.000010929 9 1 0.000008591 -0.000000072 -0.000004360 10 1 -0.000064806 0.000001217 -0.000057625 11 1 -0.000064966 -0.000000873 -0.000057865 12 1 0.000008895 0.000000007 -0.000004047 13 1 -0.000000499 -0.000000192 -0.000011427 14 1 0.000012459 -0.000001214 0.000058988 15 1 0.000012632 0.000001184 0.000059243 16 1 -0.000001690 0.000000165 -0.000012409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309843 RMS 0.000085230 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 = 0.0005932772 Magnitude of analytic gradient = 0.0005904907 Magnitude of difference = 0.0000087777 Angle between gradients (degrees)= 0.8058 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868966974 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 = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44989 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508148 0.730093 -0.224415 2 6 0 1.503011 -0.738197 -0.225162 3 6 0 0.828778 -1.507433 0.633368 4 6 0 -2.233349 -0.657795 -0.422574 5 6 0 -2.229923 0.669592 -0.422928 6 6 0 0.836335 1.503167 0.632568 7 1 0 2.128724 1.179024 -1.006261 8 1 0 2.117849 -1.190654 -1.009496 9 1 0 0.853103 -2.586854 0.602848 10 1 0 -2.987141 -1.254059 0.073872 11 1 0 -2.980626 1.270012 0.073197 12 1 0 0.868232 2.582421 0.603167 13 1 0 0.204139 -1.117855 1.425563 14 1 0 -1.469847 1.261022 -0.919345 15 1 0 -1.476317 -1.253410 -0.918643 16 1 0 0.206240 1.117167 1.422206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 C 2.490755 1.335436 0.000000 4 C 3.995535 3.742436 3.348660 0.000000 5 C 3.743827 3.994468 3.900109 1.327391 0.000000 6 C 1.335438 2.490757 3.010610 3.899493 3.348261 7 H 1.094503 2.162722 3.405187 4.768886 4.426917 8 H 2.162720 1.094496 2.112121 4.422821 4.765259 9 H 3.480745 2.127326 1.080126 3.781395 4.600185 10 H 4.922749 4.529570 3.865032 1.081754 2.126176 11 H 4.530914 4.921882 4.747583 2.126182 1.081757 12 H 2.127323 3.480744 4.090156 4.601190 3.782902 13 H 2.799604 2.134503 1.081442 3.093318 3.540698 14 H 3.103751 3.649199 3.919048 2.124046 1.083482 15 H 3.650105 3.102057 2.790471 1.083485 2.124051 16 H 2.134515 2.799609 2.810399 3.536283 3.088645 6 7 8 9 10 6 C 0.000000 7 H 2.112131 0.000000 8 H 3.405190 2.369706 0.000000 9 H 4.090163 4.289321 2.479639 0.000000 10 H 4.746937 5.767031 5.219064 4.099223 0.000000 11 H 3.864771 5.222927 5.763814 5.463828 2.524079 12 H 1.080126 2.479641 4.289326 5.169297 5.464671 13 H 2.810387 3.859203 3.097918 1.804430 3.468413 14 H 2.790259 3.600554 4.346310 4.745452 3.100692 15 H 3.918333 4.349796 3.595861 3.085321 1.807671 16 H 1.081455 3.097939 3.859205 3.848317 4.199809 11 12 13 14 15 11 H 0.000000 12 H 4.100853 0.000000 13 H 4.203990 3.848299 0.000000 14 H 1.807670 3.087192 3.736293 0.000000 15 H 3.100701 4.746200 2.887492 2.514440 0.000000 16 H 3.464001 1.804447 2.235026 2.883197 3.732319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997320 2.0440175 1.5306466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4579606117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000409 0.000001 -0.000056 Rot= 1.000000 0.000000 0.000269 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155289608E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-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 0.000197043 0.000016344 0.000057531 2 6 0.000193080 -0.000014458 0.000051389 3 6 0.000110287 0.000016125 -0.000056620 4 6 -0.000291902 -0.000244650 0.000010701 5 6 -0.000293192 0.000246424 0.000009524 6 6 0.000108174 -0.000019429 -0.000059808 7 1 0.000016508 -0.000003441 0.000023116 8 1 0.000016938 0.000002245 0.000019045 9 1 0.000008513 0.000000989 -0.000003861 10 1 0.000246332 0.000166809 -0.000253344 11 1 0.000246459 -0.000169739 -0.000254441 12 1 0.000008688 -0.000001270 -0.000003208 13 1 0.000009096 -0.000001765 -0.000018033 14 1 -0.000292760 -0.000160398 0.000249319 15 1 -0.000293006 0.000163702 0.000250578 16 1 0.000009742 0.000002511 -0.000021889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293192 RMS 0.000148915 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573508063 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507677 0.730095 -0.224620 2 6 0 1.502552 -0.738196 -0.225360 3 6 0 0.828706 -1.507435 0.633441 4 6 0 -2.232849 -0.657796 -0.422458 5 6 0 -2.229421 0.669591 -0.422812 6 6 0 0.836271 1.503169 0.632644 7 1 0 2.127856 1.179027 -1.006744 8 1 0 2.117026 -1.190653 -1.009951 9 1 0 0.853007 -2.586857 0.602895 10 1 0 -2.987417 -1.254050 0.071230 11 1 0 -2.980901 1.269996 0.070555 12 1 0 0.868126 2.582425 0.603207 13 1 0 0.204466 -1.117863 1.425928 14 1 0 -1.468594 1.261016 -0.916530 15 1 0 -1.475065 -1.253403 -0.915826 16 1 0 0.206609 1.117172 1.422596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 C 2.490745 1.335416 0.000000 4 C 3.994611 3.741461 3.348123 0.000000 5 C 3.742839 3.993554 3.899648 1.327392 0.000000 6 C 1.335415 2.490747 3.010614 3.899040 3.347732 7 H 1.094477 2.162709 3.405154 4.767710 4.425649 8 H 2.162712 1.094476 2.112074 4.421594 4.764120 9 H 3.480739 2.127313 1.080127 3.780890 4.599771 10 H 4.922421 4.529227 3.865629 1.081027 2.125801 11 H 4.530558 4.921560 4.748060 2.125801 1.081027 12 H 2.127311 3.480739 4.090162 4.600768 3.782386 13 H 2.799574 2.134461 1.081424 3.093331 3.540711 14 H 3.101420 3.647228 3.917182 2.123683 1.082773 15 H 3.648120 3.099739 2.787853 1.082772 2.123681 16 H 2.134463 2.799575 2.810398 3.536339 3.088705 6 7 8 9 10 6 C 0.000000 7 H 2.112074 0.000000 8 H 3.405163 2.369707 0.000000 9 H 4.090169 4.289296 2.479597 0.000000 10 H 4.747424 5.766101 5.218076 4.099744 0.000000 11 H 3.865374 5.221901 5.762912 5.464207 2.524055 12 H 1.080127 2.479594 4.289306 5.169304 5.465049 13 H 2.810389 3.859148 3.097852 1.804420 3.470140 14 H 2.787648 3.598516 4.344661 4.743902 3.099685 15 H 3.916468 4.348105 3.593872 3.082943 1.805960 16 H 1.081431 3.097856 3.859150 3.848321 4.201272 11 12 13 14 15 11 H 0.000000 12 H 4.101365 0.000000 13 H 4.205409 3.848304 0.000000 14 H 1.805959 3.084799 3.734340 0.000000 15 H 3.099683 4.744637 2.884962 2.514427 0.000000 16 H 3.465774 1.804431 2.235038 2.880713 3.730398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998623 2.0448970 1.5311200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4701780192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715142741634E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000209008 -0.000000352 0.000043214 2 6 0.000203918 -0.000000715 0.000038684 3 6 0.000105028 -0.000000487 -0.000039508 4 6 -0.000294789 -0.000000307 0.000003537 5 6 -0.000296140 0.000002169 0.000001398 6 6 0.000102060 -0.000000382 -0.000041401 7 1 0.000025950 -0.000000072 0.000010376 8 1 0.000024291 -0.000000042 0.000008934 9 1 0.000008825 -0.000000068 -0.000003374 10 1 -0.000055627 0.000001150 -0.000051485 11 1 -0.000055851 -0.000000862 -0.000051829 12 1 0.000009210 -0.000000007 -0.000002966 13 1 0.000002012 -0.000000186 -0.000008696 14 1 0.000005681 -0.000001075 0.000051342 15 1 0.000005916 0.000001103 0.000051705 16 1 0.000000509 0.000000131 -0.000009932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296140 RMS 0.000079937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559126 Magnitude of analytic gradient = 0.0005538202 Magnitude of difference = 0.0000076806 Angle between gradients (degrees)= 0.7631 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 = 0.854618212 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71090 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519912 0.730068 -0.222010 2 6 0 1.514426 -0.738233 -0.223066 3 6 0 0.835073 -1.507463 0.631403 4 6 0 -2.250263 -0.657734 -0.422560 5 6 0 -2.246932 0.669643 -0.423065 6 6 0 0.842425 1.503142 0.630474 7 1 0 2.145867 1.178996 -0.999573 8 1 0 2.133628 -1.190693 -1.003970 9 1 0 0.859336 -2.586901 0.600787 10 1 0 -3.024276 -1.253960 0.041611 11 1 0 -3.017943 1.270109 0.040649 12 1 0 0.874777 2.582410 0.601438 13 1 0 0.206305 -1.117966 1.420378 14 1 0 -1.466838 1.260955 -0.887509 15 1 0 -1.473117 -1.253313 -0.886506 16 1 0 0.207168 1.117225 1.416026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 C 2.490755 1.335422 0.000000 4 C 4.022491 3.770831 3.369299 0.000000 5 C 3.772690 4.021185 3.917965 1.327381 0.000000 6 C 1.335425 2.490758 3.010614 3.917012 3.368797 7 H 1.094513 2.162740 3.405191 4.799217 4.459651 8 H 2.162737 1.094505 2.112116 4.454277 4.794539 9 H 3.480753 2.127311 1.080144 3.799807 4.615437 10 H 4.965431 4.575570 3.912377 1.081682 2.126132 11 H 4.577419 4.964408 4.786400 2.126140 1.081688 12 H 2.127307 3.480751 4.090176 4.616599 3.801757 13 H 2.799684 2.134546 1.081452 3.105312 3.551366 14 H 3.105705 3.650502 3.907688 2.123982 1.083469 15 H 3.651517 3.103365 2.774235 1.083475 2.123989 16 H 2.134560 2.799691 2.810495 3.545398 3.099224 6 7 8 9 10 6 C 0.000000 7 H 2.112128 0.000000 8 H 3.405196 2.369725 0.000000 9 H 4.090185 4.289323 2.479609 0.000000 10 H 4.785368 5.808073 5.263194 4.143893 0.000000 11 H 3.912114 5.268329 5.803917 5.497597 2.524077 12 H 1.080144 2.479612 4.289330 5.169334 5.498524 13 H 2.810481 3.859287 3.097955 1.804425 3.515131 14 H 2.774099 3.615371 4.357464 4.736254 3.100593 15 H 3.906534 4.361875 3.609200 3.070966 1.807622 16 H 1.081469 3.097981 3.859289 3.848439 4.237188 11 12 13 14 15 11 H 0.000000 12 H 4.146069 0.000000 13 H 4.242915 3.848416 0.000000 14 H 1.807619 3.073494 3.712817 0.000000 15 H 3.100607 4.737020 2.856657 2.514276 0.000000 16 H 3.509469 1.804446 2.235195 2.851179 3.707352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095101 2.0175794 1.5144371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2992903565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000407 0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714640814907E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-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=1.50D-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 0.000178671 0.000012990 0.000050030 2 6 0.000173495 -0.000010331 0.000042095 3 6 0.000110131 0.000011600 -0.000040385 4 6 -0.000273146 -0.000217945 0.000002320 5 6 -0.000275746 0.000219760 0.000000620 6 6 0.000107367 -0.000015615 -0.000044428 7 1 0.000014880 -0.000002885 0.000019137 8 1 0.000015299 0.000001447 0.000014023 9 1 0.000008512 0.000000740 -0.000003020 10 1 0.000228636 0.000148062 -0.000213613 11 1 0.000229413 -0.000151619 -0.000215146 12 1 0.000008755 -0.000001065 -0.000002181 13 1 0.000008898 -0.000001125 -0.000012633 14 1 -0.000271908 -0.000142320 0.000209452 15 1 -0.000272826 0.000146276 0.000211173 16 1 0.000009569 0.000002032 -0.000017445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275746 RMS 0.000134064 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543672155 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519495 0.730069 -0.222198 2 6 0 1.514024 -0.738232 -0.223245 3 6 0 0.834998 -1.507466 0.631457 4 6 0 -2.249811 -0.657735 -0.422444 5 6 0 -2.246479 0.669642 -0.422948 6 6 0 0.842359 1.503145 0.630534 7 1 0 2.145104 1.178998 -1.000009 8 1 0 2.132921 -1.190691 -1.004372 9 1 0 0.859242 -2.586905 0.600818 10 1 0 -3.024519 -1.253955 0.039065 11 1 0 -3.018184 1.270094 0.038103 12 1 0 0.874670 2.582415 0.601459 13 1 0 0.206566 -1.117975 1.420687 14 1 0 -1.465712 1.260954 -0.884782 15 1 0 -1.471992 -1.253307 -0.883778 16 1 0 0.207482 1.117232 1.416367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 C 2.490749 1.335408 0.000000 4 C 4.021663 3.769962 3.368797 0.000000 5 C 3.771805 4.020369 3.917533 1.327381 0.000000 6 C 1.335407 2.490752 3.010620 3.916590 3.368304 7 H 1.094492 2.162729 3.405165 4.798171 4.458525 8 H 2.162732 1.094492 2.112082 4.453204 4.793541 9 H 3.480748 2.127301 1.080146 3.799338 4.615051 10 H 4.965146 4.575275 3.912935 1.081037 2.125800 11 H 4.577108 4.964129 4.786848 2.125800 1.081036 12 H 2.127298 3.480748 4.090183 4.616203 3.801274 13 H 2.799664 2.134517 1.081440 3.105276 3.551336 14 H 3.103598 3.648726 3.905944 2.123661 1.082838 15 H 3.649722 3.101273 2.771775 1.082838 2.123659 16 H 2.134519 2.799666 2.810498 3.545423 3.099248 6 7 8 9 10 6 C 0.000000 7 H 2.112081 0.000000 8 H 3.405176 2.369725 0.000000 9 H 4.090193 4.289302 2.479577 0.000000 10 H 4.785831 5.807231 5.262314 4.144384 0.000000 11 H 3.912682 5.267402 5.803112 5.497956 2.524056 12 H 1.080145 2.479573 4.289315 5.169343 5.498881 13 H 2.810488 3.859246 3.097909 1.804419 3.516714 14 H 2.771648 3.613584 4.356034 4.734811 3.099700 15 H 3.904791 4.360390 3.607474 3.068739 1.806095 16 H 1.081449 3.097914 3.859250 3.848447 4.238551 11 12 13 14 15 11 H 0.000000 12 H 4.146550 0.000000 13 H 4.244222 3.848426 0.000000 14 H 1.806093 3.071248 3.710930 0.000000 15 H 3.099698 4.735559 2.854195 2.514269 0.000000 16 H 3.511111 1.804432 2.235211 2.848775 3.705504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096439 2.0183605 1.5148565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3102993603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714630768425E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000188219 -0.000000336 0.000038678 2 6 0.000181599 -0.000000620 0.000032748 3 6 0.000107247 -0.000000494 -0.000026799 4 6 -0.000276223 -0.000000187 -0.000003609 5 6 -0.000278105 0.000002102 -0.000006613 6 6 0.000103343 -0.000000530 -0.000029218 7 1 0.000022583 -0.000000049 0.000008769 8 1 0.000020422 -0.000000035 0.000006888 9 1 0.000008811 -0.000000064 -0.000002483 10 1 -0.000047460 0.000001033 -0.000045360 11 1 -0.000047769 -0.000000799 -0.000045843 12 1 0.000009307 -0.000000023 -0.000001945 13 1 0.000004173 -0.000000178 -0.000006096 14 1 0.000000661 -0.000000907 0.000044039 15 1 0.000000982 0.000000999 0.000044546 16 1 0.000002210 0.000000088 -0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278105 RMS 0.000073936 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 = 0.0005137095 Magnitude of analytic gradient = 0.0005122469 Magnitude of difference = 0.0000064979 Angle between gradients (degrees)= 0.7071 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847899511 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97195 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531629 0.730043 -0.219625 2 6 0 1.525628 -0.738268 -0.221141 3 6 0 0.842119 -1.507497 0.629987 4 6 0 -2.267727 -0.657664 -0.422935 5 6 0 -2.264545 0.669704 -0.423676 6 6 0 0.849163 1.503102 0.628871 7 1 0 2.162423 1.178978 -0.993278 8 1 0 2.148166 -1.190725 -0.999401 9 1 0 0.866142 -2.586951 0.599116 10 1 0 -3.059636 -1.253867 0.009891 11 1 0 -3.053587 1.270193 0.008481 12 1 0 0.882038 2.582384 0.600264 13 1 0 0.210261 -1.118090 1.416539 14 1 0 -1.466725 1.260937 -0.857046 15 1 0 -1.472709 -1.253209 -0.855575 16 1 0 0.209285 1.117261 1.410713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490753 1.335409 0.000000 4 C 4.049960 3.799573 3.391460 0.000000 5 C 3.802134 4.048310 3.937229 1.327372 0.000000 6 C 1.335413 2.490756 3.010608 3.935760 3.390809 7 H 1.094524 2.162761 3.405194 4.829573 4.492422 8 H 2.162757 1.094514 2.112111 4.485151 4.823348 9 H 3.480755 2.127292 1.080162 3.819407 4.631750 10 H 5.006825 4.619942 3.958856 1.081627 2.126094 11 H 4.622554 5.005582 4.824765 2.126107 1.081635 12 H 2.127288 3.480753 4.090184 4.633128 3.822014 13 H 2.799758 2.134585 1.081456 3.120269 3.564725 14 H 3.110994 3.654500 3.899520 2.123932 1.083459 15 H 3.655649 3.107683 2.762243 1.083468 2.123943 16 H 2.134603 2.799766 2.810581 3.556433 3.112094 6 7 8 9 10 6 C 0.000000 7 H 2.112126 0.000000 8 H 3.405200 2.369754 0.000000 9 H 4.090196 4.289322 2.479575 0.000000 10 H 4.823145 5.847648 5.305080 4.187605 0.000000 11 H 3.958609 5.312119 5.842105 5.530884 2.524067 12 H 1.080161 2.479578 4.289331 5.169359 5.531922 13 H 2.810563 3.859362 3.097987 1.804415 3.562207 14 H 2.762233 3.632629 4.370167 4.729579 3.100514 15 H 3.897681 4.375921 3.624270 3.060265 1.807587 16 H 1.081477 3.098020 3.859366 3.848549 4.274388 11 12 13 14 15 11 H 0.000000 12 H 4.190609 0.000000 13 H 4.282432 3.848519 0.000000 14 H 1.807582 3.063767 3.693405 0.000000 15 H 3.100536 4.730335 2.830750 2.514153 0.000000 16 H 3.554712 1.804442 2.235359 2.823541 3.685687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182325 1.9906324 1.4980458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315694229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000401 0.000001 -0.000055 Rot= 1.000000 -0.000002 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714179644612E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-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=1.49D-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 0.000159753 0.000010108 0.000042926 2 6 0.000152688 -0.000006450 0.000032349 3 6 0.000106991 0.000007349 -0.000026110 4 6 -0.000249891 -0.000196429 -0.000003642 5 6 -0.000254373 0.000198343 -0.000006091 6 6 0.000103150 -0.000012340 -0.000031452 7 1 0.000013225 -0.000002491 0.000015850 8 1 0.000013537 0.000000731 0.000009266 9 1 0.000008220 0.000000525 -0.000002334 10 1 0.000213991 0.000132667 -0.000181233 11 1 0.000215701 -0.000137249 -0.000183379 12 1 0.000008568 -0.000000907 -0.000001231 13 1 0.000008507 -0.000000580 -0.000007752 14 1 -0.000253648 -0.000127650 0.000177180 15 1 -0.000255536 0.000132681 0.000179554 16 1 0.000009118 0.000001690 -0.000013898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255536 RMS 0.000121159 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 = 0.579818878 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531255 0.730044 -0.219799 2 6 0 1.525273 -0.738267 -0.221303 3 6 0 0.842040 -1.507501 0.630028 4 6 0 -2.267316 -0.657666 -0.422820 5 6 0 -2.264133 0.669703 -0.423561 6 6 0 0.849097 1.503107 0.628920 7 1 0 2.161739 1.178979 -0.993681 8 1 0 2.147559 -1.190723 -0.999755 9 1 0 0.866051 -2.586955 0.599137 10 1 0 -3.059834 -1.253865 0.007438 11 1 0 -3.053783 1.270176 0.006027 12 1 0 0.881931 2.582389 0.600272 13 1 0 0.210464 -1.118100 1.416801 14 1 0 -1.465724 1.260941 -0.854412 15 1 0 -1.471710 -1.253201 -0.852939 16 1 0 0.209562 1.117270 1.411021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490749 1.335400 0.000000 4 C 4.049209 3.798794 3.390988 0.000000 5 C 3.801333 4.047577 3.936823 1.327372 0.000000 6 C 1.335398 2.490752 3.010616 3.935368 3.390351 7 H 1.094507 2.162751 3.405174 4.828630 4.491407 8 H 2.162755 1.094506 2.112089 4.484208 4.822469 9 H 3.480752 2.127285 1.080163 3.818971 4.631391 10 H 5.006559 4.619672 3.959365 1.081046 2.125798 11 H 4.622263 5.005324 4.825174 2.125797 1.081046 12 H 2.127281 3.480752 4.090193 4.632756 3.821560 13 H 2.799747 2.134567 1.081449 3.120192 3.564660 14 H 3.109095 3.652906 3.897899 2.123646 1.082891 15 H 3.654029 3.105805 2.759946 1.082891 2.123643 16 H 2.134571 2.799749 2.810587 3.556444 3.112101 6 7 8 9 10 6 C 0.000000 7 H 2.112089 0.000000 8 H 3.405188 2.369752 0.000000 9 H 4.090205 4.289305 2.479553 0.000000 10 H 4.823575 5.846862 5.304278 4.188056 0.000000 11 H 3.959131 5.311252 5.841367 5.531215 2.524049 12 H 1.080162 2.479547 4.289321 5.169369 5.532252 13 H 2.810575 3.859335 3.097959 1.804413 3.563648 14 H 2.759948 3.631060 4.368935 4.728244 3.099714 15 H 3.896060 4.374615 3.622784 3.058194 1.806208 16 H 1.081461 3.097966 3.859340 3.848561 4.275661 11 12 13 14 15 11 H 0.000000 12 H 4.191047 0.000000 13 H 4.283626 3.848533 0.000000 14 H 1.806204 3.061669 3.691593 0.000000 15 H 3.099711 4.728975 2.828371 2.514150 0.000000 16 H 3.556234 1.804431 2.235378 2.821243 3.683928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183626 1.9913299 1.4984204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415369686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171359126E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000167104 -0.000000323 0.000034191 2 6 0.000158181 -0.000000530 0.000026160 3 6 0.000106292 -0.000000556 -0.000015930 4 6 -0.000253442 -0.000000035 -0.000008314 5 6 -0.000256109 0.000002075 -0.000012541 6 6 0.000100931 -0.000000689 -0.000019183 7 1 0.000019508 -0.000000031 0.000007392 8 1 0.000016585 -0.000000023 0.000004850 9 1 0.000008505 -0.000000065 -0.000001769 10 1 -0.000040308 0.000000919 -0.000039878 11 1 -0.000040742 -0.000000744 -0.000040558 12 1 0.000009165 -0.000000041 -0.000001038 13 1 0.000005938 -0.000000179 -0.000003719 14 1 -0.000002665 -0.000000753 0.000037758 15 1 -0.000002216 0.000000927 0.000038469 16 1 0.000003273 0.000000047 -0.000005888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256109 RMS 0.000067298 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 = 0.0004672829 Magnitude of analytic gradient = 0.0004662522 Magnitude of difference = 0.0000055904 Angle between gradients (degrees)= 0.6745 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860015265 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23307 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543263 0.730016 -0.217247 2 6 0 1.536460 -0.738302 -0.219481 3 6 0 0.849864 -1.507543 0.629129 4 6 0 -2.285543 -0.657581 -0.423617 5 6 0 -2.282604 0.669781 -0.424737 6 6 0 0.856421 1.503045 0.627721 7 1 0 2.178529 1.178971 -0.987236 8 1 0 2.161131 -1.190743 -0.996052 9 1 0 0.873387 -2.587011 0.597769 10 1 0 -3.093435 -1.253787 -0.021512 11 1 0 -3.087847 1.270258 -0.023639 12 1 0 0.889982 2.582337 0.599691 13 1 0 0.216131 -1.118241 1.414221 14 1 0 -1.468943 1.260981 -0.827625 15 1 0 -1.474451 -1.253072 -0.825407 16 1 0 0.212284 1.117267 1.406095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468336 0.000000 3 C 2.490748 1.335397 0.000000 4 C 4.077716 3.828302 3.414892 0.000000 5 C 3.831963 4.075546 3.957743 1.327365 0.000000 6 C 1.335401 2.490751 3.010596 3.955446 3.414011 7 H 1.094535 2.162784 3.405194 4.859890 4.525195 8 H 2.162780 1.094523 2.112108 4.514959 4.851261 9 H 3.480754 2.127272 1.080179 3.839892 4.648924 10 H 5.047054 4.662708 4.004664 1.081591 2.126064 11 H 4.666532 5.045481 4.862906 2.126085 1.081604 12 H 2.127265 3.480751 4.090183 4.650612 3.843518 13 H 2.799825 2.134620 1.081454 3.138189 3.580847 14 H 3.118953 3.660522 3.894063 2.123897 1.083458 15 H 3.661842 3.114116 2.753701 1.083474 2.123914 16 H 2.134644 2.799835 2.810661 3.568904 3.126765 6 7 8 9 10 6 C 0.000000 7 H 2.112127 0.000000 8 H 3.405203 2.369795 0.000000 9 H 4.090201 4.289318 2.479539 0.000000 10 H 4.860348 5.885962 5.344546 4.230446 0.000000 11 H 4.004460 5.354584 5.878255 5.563815 2.524052 12 H 1.080178 2.479542 4.289331 5.169375 5.565012 13 H 2.810639 3.859428 3.098015 1.804401 3.610115 14 H 2.753896 3.651884 4.383693 4.724966 3.100460 15 H 3.891108 4.391501 3.640118 3.052403 1.807584 16 H 1.081482 3.098058 3.859434 3.848652 4.311350 11 12 13 14 15 11 H 0.000000 12 H 4.234763 0.000000 13 H 4.323036 3.848612 0.000000 14 H 1.807575 3.057408 3.677778 0.000000 15 H 3.100495 4.725655 2.809302 2.514060 0.000000 16 H 3.599779 1.804437 2.235527 2.799408 3.666495 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259188 1.9635016 1.4816370 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9572805783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= -0.000393 0.000001 -0.000052 Rot= 1.000000 -0.000003 0.000198 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713769783196E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 0.000141110 0.000007893 0.000036896 2 6 0.000130940 -0.000002933 0.000022259 3 6 0.000101555 0.000003512 -0.000013938 4 6 -0.000223051 -0.000181707 -0.000007124 5 6 -0.000230511 0.000183832 -0.000010699 6 6 0.000095910 -0.000009872 -0.000021304 7 1 0.000011518 -0.000002356 0.000013601 8 1 0.000011499 0.000000170 0.000004887 9 1 0.000007640 0.000000392 -0.000001835 10 1 0.000205480 0.000121635 -0.000156455 11 1 0.000208681 -0.000128011 -0.000159540 12 1 0.000008174 -0.000000844 -0.000000334 13 1 0.000008180 -0.000000181 -0.000003468 14 1 -0.000241093 -0.000117207 0.000152597 15 1 -0.000244550 0.000124134 0.000155983 16 1 0.000008520 0.000001543 -0.000011527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244550 RMS 0.000111017 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 = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575002304 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542910 0.730017 -0.217416 2 6 0 1.536136 -0.738301 -0.219630 3 6 0 0.849779 -1.507548 0.629161 4 6 0 -2.285154 -0.657582 -0.423504 5 6 0 -2.282213 0.669780 -0.424623 6 6 0 0.856356 1.503050 0.627765 7 1 0 2.177878 1.178971 -0.987631 8 1 0 2.160596 -1.190741 -0.996369 9 1 0 0.873300 -2.587016 0.597786 10 1 0 -3.093582 -1.253791 -0.023925 11 1 0 -3.087990 1.270238 -0.026053 12 1 0 0.889870 2.582344 0.599690 13 1 0 0.216285 -1.118253 1.414445 14 1 0 -1.468034 1.260991 -0.825031 15 1 0 -1.473545 -1.253061 -0.822810 16 1 0 0.212547 1.117278 1.406394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490746 1.335392 0.000000 4 C 4.077005 3.827576 3.414433 0.000000 5 C 3.831204 4.074862 3.957346 1.327365 0.000000 6 C 1.335390 2.490750 3.010606 3.955070 3.413572 7 H 1.094521 2.162774 3.405179 4.858994 4.524231 8 H 2.162779 1.094520 2.112097 4.514103 4.850462 9 H 3.480752 2.127267 1.080180 3.839476 4.648580 10 H 5.046779 4.662436 4.005123 1.081057 2.125795 11 H 4.666228 5.045219 4.863273 2.125794 1.081057 12 H 2.127260 3.480751 4.090194 4.650250 3.843076 13 H 2.799822 2.134613 1.081452 3.138068 3.580743 14 H 3.117196 3.659060 3.892524 2.123637 1.082933 15 H 3.660341 3.112392 2.751512 1.082936 2.123632 16 H 2.134618 2.799824 2.810670 3.568916 3.126772 6 7 8 9 10 6 C 0.000000 7 H 2.112097 0.000000 8 H 3.405196 2.369791 0.000000 9 H 4.090211 4.289303 2.479525 0.000000 10 H 4.860749 5.885180 5.343782 4.230858 0.000000 11 H 4.004939 5.353721 5.877549 5.564117 2.524036 12 H 1.080178 2.479517 4.289325 5.169386 5.565314 13 H 2.810656 3.859411 3.098003 1.804402 3.611440 14 H 2.751726 3.650458 4.382614 4.723707 3.099727 15 H 3.889570 4.390312 3.638817 3.050444 1.806305 16 H 1.081468 3.098013 3.859419 3.848666 4.312571 11 12 13 14 15 11 H 0.000000 12 H 4.235156 0.000000 13 H 4.324136 3.848631 0.000000 14 H 1.806297 3.055407 3.676002 0.000000 15 H 3.099724 4.724359 2.806957 2.514059 0.000000 16 H 3.601228 1.804427 2.235549 2.797188 3.664800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260404 1.9641488 1.4819861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9665818101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\IRC PM6 run1.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713762564902E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000146647 -0.000000320 0.000030284 2 6 0.000134072 -0.000000450 0.000018944 3 6 0.000102883 -0.000000718 -0.000006822 4 6 -0.000227532 0.000000124 -0.000010658 5 6 -0.000231446 0.000002180 -0.000016730 6 6 0.000095198 -0.000000866 -0.000011434 7 1 0.000016880 -0.000000018 0.000006369 8 1 0.000012752 -0.000000002 0.000002781 9 1 0.000007927 -0.000000073 -0.000001263 10 1 -0.000033943 0.000000844 -0.000035161 11 1 -0.000034577 -0.000000744 -0.000036141 12 1 0.000008845 -0.000000061 -0.000000233 13 1 0.000007438 -0.000000197 -0.000001514 14 1 -0.000004729 -0.000000638 0.000032568 15 1 -0.000004076 0.000000933 0.000033588 16 1 0.000003660 0.000000006 -0.000004578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231446 RMS 0.000060238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004181265 Magnitude of analytic gradient = 0.0004173377 Magnitude of difference = 0.0000051332 Angle between gradients (degrees)= 0.6957 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866916753 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49422 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 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 -11.49422 2 -0.04144 -11.23307 3 -0.04140 -10.97195 4 -0.04135 -10.71090 5 -0.04129 -10.44989 6 -0.04123 -10.18887 7 -0.04116 -9.92779 8 -0.04109 -9.66662 9 -0.04102 -9.40540 10 -0.04094 -9.14416 11 -0.04086 -8.88294 12 -0.04078 -8.62177 13 -0.04069 -8.36064 14 -0.04060 -8.09952 15 -0.04049 -7.83839 16 -0.04037 -7.57721 17 -0.04024 -7.31599 18 -0.04008 -7.05475 19 -0.03989 -6.79347 20 -0.03967 -6.53219 21 -0.03941 -6.27089 22 -0.03910 -6.00958 23 -0.03874 -5.74828 24 -0.03832 -5.48697 25 -0.03783 -5.22566 26 -0.03725 -4.96435 27 -0.03657 -4.70305 28 -0.03578 -4.44174 29 -0.03487 -4.18043 30 -0.03382 -3.91912 31 -0.03261 -3.65780 32 -0.03123 -3.39648 33 -0.02966 -3.13516 34 -0.02789 -2.87383 35 -0.02590 -2.61251 36 -0.02369 -2.35119 37 -0.02125 -2.08987 38 -0.01859 -1.82856 39 -0.01571 -1.56727 40 -0.01265 -1.30600 41 -0.00947 -1.04475 42 -0.00629 -0.78353 43 -0.00333 -0.52234 44 -0.00099 -0.26117 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00555 0.52258 48 -0.01247 0.78387 49 -0.02124 1.04514 50 -0.03112 1.30642 51 -0.04156 1.56769 52 -0.05219 1.82898 53 -0.06272 2.09027 54 -0.07287 2.35157 55 -0.08241 2.61287 56 -0.09107 2.87417 57 -0.09857 3.13546 58 -0.10459 3.39669 59 -0.10885 3.65765 60 -0.11120 3.91559 61 -0.11225 4.16595 62 -0.11300 4.42658 63 -0.11357 4.68787 64 -0.11401 4.94920 65 -0.11432 5.21054 66 -0.11452 5.47188 67 -0.11462 5.73325 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542910 0.730017 -0.217416 2 6 0 1.536136 -0.738301 -0.219630 3 6 0 0.849779 -1.507548 0.629161 4 6 0 -2.285154 -0.657582 -0.423504 5 6 0 -2.282213 0.669780 -0.424623 6 6 0 0.856356 1.503050 0.627765 7 1 0 2.177878 1.178971 -0.987631 8 1 0 2.160596 -1.190741 -0.996369 9 1 0 0.873300 -2.587016 0.597786 10 1 0 -3.093582 -1.253791 -0.023925 11 1 0 -3.087990 1.270238 -0.026053 12 1 0 0.889870 2.582344 0.599690 13 1 0 0.216285 -1.118253 1.414445 14 1 0 -1.468034 1.260991 -0.825031 15 1 0 -1.473545 -1.253061 -0.822810 16 1 0 0.212547 1.117278 1.406394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490746 1.335392 0.000000 4 C 4.077005 3.827576 3.414433 0.000000 5 C 3.831204 4.074862 3.957346 1.327365 0.000000 6 C 1.335390 2.490750 3.010606 3.955070 3.413572 7 H 1.094521 2.162774 3.405179 4.858994 4.524231 8 H 2.162779 1.094520 2.112097 4.514103 4.850462 9 H 3.480752 2.127267 1.080180 3.839476 4.648580 10 H 5.046779 4.662436 4.005123 1.081057 2.125795 11 H 4.666228 5.045219 4.863273 2.125794 1.081057 12 H 2.127260 3.480751 4.090194 4.650250 3.843076 13 H 2.799822 2.134613 1.081452 3.138068 3.580743 14 H 3.117196 3.659060 3.892524 2.123637 1.082933 15 H 3.660341 3.112392 2.751512 1.082936 2.123632 16 H 2.134618 2.799824 2.810670 3.568916 3.126772 6 7 8 9 10 6 C 0.000000 7 H 2.112097 0.000000 8 H 3.405196 2.369791 0.000000 9 H 4.090211 4.289303 2.479525 0.000000 10 H 4.860749 5.885180 5.343782 4.230858 0.000000 11 H 4.004939 5.353721 5.877549 5.564117 2.524036 12 H 1.080178 2.479517 4.289325 5.169386 5.565314 13 H 2.810656 3.859411 3.098003 1.804402 3.611440 14 H 2.751726 3.650458 4.382614 4.723707 3.099727 15 H 3.889570 4.390312 3.638817 3.050444 1.806305 16 H 1.081468 3.098013 3.859419 3.848666 4.312571 11 12 13 14 15 11 H 0.000000 12 H 4.235156 0.000000 13 H 4.324136 3.848631 0.000000 14 H 1.806297 3.055407 3.676002 0.000000 15 H 3.099724 4.724359 2.806957 2.514059 0.000000 16 H 3.601228 1.804427 2.235549 2.797188 3.664800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260404 1.9641488 1.4819861 ********************************************************************** 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 0.23256 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 4.114542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288633 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324472 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862931 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859956 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859948 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852574 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845178 0.000000 0.000000 0.000000 14 H 0.000000 0.851811 0.000000 0.000000 15 H 0.000000 0.000000 0.851816 0.000000 16 H 0.000000 0.000000 0.000000 0.845126 Mulliken charges: 1 1 C -0.114542 2 C -0.114550 3 C -0.324424 4 C -0.288529 5 C -0.288633 6 C -0.324472 7 H 0.137069 8 H 0.137068 9 H 0.147422 10 H 0.140044 11 H 0.140052 12 H 0.147426 13 H 0.154822 14 H 0.148189 15 H 0.148184 16 H 0.154874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022527 2 C 0.022518 3 C -0.022180 4 C -0.000301 5 C -0.000392 6 C -0.022172 APT charges: 1 1 C -0.114542 2 C -0.114550 3 C -0.324424 4 C -0.288529 5 C -0.288633 6 C -0.324472 7 H 0.137069 8 H 0.137068 9 H 0.147422 10 H 0.140044 11 H 0.140052 12 H 0.147426 13 H 0.154822 14 H 0.148189 15 H 0.148184 16 H 0.154874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022527 2 C 0.022518 3 C -0.022180 4 C -0.000301 5 C -0.000392 6 C -0.022172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0005 Z= -0.0384 Tot= 0.0949 N-N= 1.329665818101D+02 E-N=-2.239812571638D+02 KE=-2.079568236248D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 0.064 52.733 -15.582 0.018 24.006 This type of calculation cannot be archived. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 16:57:27 2016.