Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13696. 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 10-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product- irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25921 -0.70727 -0.28509 C 0.37756 -1.41075 0.50967 C -1.45756 -0.68893 -0.25386 C -1.45547 0.69285 -0.25426 C 0.38167 1.40977 0.50974 C 1.26137 0.70382 -0.28495 H 1.84453 -1.22537 -1.04427 H 0.26236 -2.481 0.40081 H -1.29467 -1.2417 -1.1712 H -1.29069 1.24459 -1.17188 H 0.26964 2.48038 0.40111 H 1.84848 1.22031 -1.04385 H 0.06495 1.04 1.47997 H -1.98191 1.25002 0.5105 H -1.98586 -1.24397 0.51117 H 0.06251 -1.0403 1.48021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259212 -0.707268 -0.285093 2 6 0 0.377555 -1.410747 0.509669 3 6 0 -1.457555 -0.688925 -0.253856 4 6 0 -1.455469 0.692853 -0.254262 5 6 0 0.381669 1.409773 0.509735 6 6 0 1.261366 0.703822 -0.284954 7 1 0 1.844533 -1.225367 -1.044270 8 1 0 0.262358 -2.480998 0.400811 9 1 0 -1.294667 -1.241698 -1.171200 10 1 0 -1.290693 1.244593 -1.171878 11 1 0 0.269642 2.480376 0.401106 12 1 0 1.848476 1.220305 -1.043853 13 1 0 0.064948 1.040002 1.479973 14 1 0 -1.981910 1.250016 0.510502 15 1 0 -1.985862 -1.243967 0.511170 16 1 0 0.062507 -1.040303 1.480210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379800 0.000000 3 C 2.717008 2.114622 0.000000 4 C 3.054633 2.892871 1.381780 0.000000 5 C 2.425633 2.820523 2.893156 2.114886 0.000000 6 C 1.411092 2.425685 3.055036 2.717030 1.379770 7 H 1.089668 2.145021 3.437486 3.897909 3.390998 8 H 2.147161 1.081923 2.568699 3.667885 3.894124 9 H 2.755558 2.377020 1.083333 2.146886 3.558924 10 H 3.331391 3.558298 2.146881 1.083322 2.377373 11 H 3.407520 3.894133 3.668331 2.569193 1.081915 12 H 2.153715 3.391087 3.898602 3.437690 2.145007 13 H 2.755844 2.654314 2.883291 2.332327 1.085543 14 H 3.868954 3.556225 2.149112 1.082790 2.368972 15 H 3.384167 2.369295 1.082795 2.149064 3.556338 16 H 2.158543 1.085557 2.332604 2.883830 2.654535 6 7 8 9 10 6 C 0.000000 7 H 2.153698 0.000000 8 H 3.407546 2.483575 0.000000 9 H 3.332234 3.141808 2.536022 0.000000 10 H 2.755372 3.993323 4.331899 2.486294 0.000000 11 H 2.147170 4.278075 4.961379 4.332787 2.536944 12 H 1.089670 2.445675 4.278138 3.994624 3.141872 13 H 2.158564 3.830225 3.687954 3.752789 2.985286 14 H 3.383773 4.815237 4.355369 3.083677 1.818849 15 H 3.869391 4.134207 2.568447 1.818825 3.083641 16 H 2.755910 3.095620 1.811255 2.985374 3.753062 11 12 13 14 15 11 H 0.000000 12 H 2.483627 0.000000 13 H 1.811224 3.095671 0.000000 14 H 2.568120 4.133855 2.274557 0.000000 15 H 4.355473 4.815899 3.218838 2.493986 0.000000 16 H 3.688164 3.830265 2.080306 3.219555 2.275156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992159 3.8660801 2.4555811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470349752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219116 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153953 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153838 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 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862499 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 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862548 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153953 2 C -0.268408 3 C -0.280362 4 C -0.280321 5 C -0.268519 6 C -0.153838 7 H 0.137508 8 H 0.134660 9 H 0.143869 10 H 0.143866 11 H 0.134669 12 H 0.137501 13 H 0.149219 14 H 0.137456 15 H 0.137452 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 2 C 0.015453 3 C 0.000959 4 C 0.001001 5 C 0.015369 6 C -0.016337 APT charges: 1 1 C -0.153953 2 C -0.268408 3 C -0.280362 4 C -0.280321 5 C -0.268519 6 C -0.153838 7 H 0.137508 8 H 0.134660 9 H 0.143869 10 H 0.143866 11 H 0.134669 12 H 0.137501 13 H 0.149219 14 H 0.137456 15 H 0.137452 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 2 C 0.015453 3 C 0.000959 4 C 0.001001 5 C 0.015369 6 C -0.016337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0006 Z= 0.1477 Tot= 0.5517 N-N= 1.440470349752D+02 E-N=-2.461439692106D+02 KE=-2.102704410958D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 0.013 60.151 -7.647 0.011 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033331 -0.000055295 0.000022956 2 6 0.000045688 0.000015156 -0.000016075 3 6 -0.000004003 0.000061746 -0.000014484 4 6 -0.000008400 -0.000051763 -0.000006870 5 6 0.000035950 -0.000014380 -0.000010803 6 6 -0.000031861 0.000045017 0.000018320 7 1 0.000004482 -0.000002851 0.000004981 8 1 0.000001395 0.000001704 -0.000001061 9 1 -0.000012317 0.000000361 -0.000001188 10 1 -0.000009554 0.000003334 0.000000761 11 1 -0.000000054 -0.000002791 -0.000006509 12 1 0.000001616 0.000001821 0.000002451 13 1 0.000023393 0.000003726 0.000018579 14 1 -0.000019018 -0.000002906 -0.000012266 15 1 -0.000001292 -0.000001747 -0.000003631 16 1 0.000007306 -0.000001131 0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061746 RMS 0.000020916 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 1.234267 -0.701392 -0.283084 2 6 0 0.333691 -1.405824 0.509398 3 6 0 -1.467971 -0.696212 -0.243108 4 6 0 -1.465873 0.700167 -0.243515 5 6 0 0.337799 1.404970 0.509462 6 6 0 1.236402 0.698012 -0.282947 7 1 0 1.823185 -1.227993 -1.033330 8 1 0 0.230583 -2.477768 0.401619 9 1 0 -1.331284 -1.238984 -1.171203 10 1 0 -1.327310 1.241987 -1.171873 11 1 0 0.237842 2.477226 0.401905 12 1 0 1.827119 1.222982 -1.032924 13 1 0 0.051691 1.043908 1.493242 14 1 0 -2.018748 1.247397 0.510405 15 1 0 -2.022674 -1.241248 0.511070 16 1 0 0.049237 -1.044184 1.493462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391147 0.000000 3 C 2.702539 2.077450 0.000000 4 C 3.042481 2.870628 1.396381 0.000000 5 C 2.422509 2.810797 2.870912 2.077728 0.000000 6 C 1.399406 2.422566 3.042874 2.702564 1.391111 7 H 1.089495 2.151795 3.426215 3.893521 3.393976 8 H 2.152141 1.082272 2.544543 3.659704 3.885715 9 H 2.767636 2.371580 1.083810 2.153840 3.549784 10 H 3.335917 3.549154 2.153836 1.083798 2.371927 11 H 3.400837 3.885720 3.660130 2.545025 1.082263 12 H 2.148709 3.394069 3.894193 3.426412 2.151778 13 H 2.756790 2.654931 2.890035 2.331841 1.086299 14 H 3.874211 3.545920 2.156097 1.083294 2.361809 15 H 3.395554 2.362105 1.083302 2.156043 3.546027 16 H 2.162850 1.086315 2.332098 2.890572 2.655161 6 7 8 9 10 6 C 0.000000 7 H 2.148693 0.000000 8 H 3.400865 2.481410 0.000000 9 H 3.336759 3.157499 2.539249 0.000000 10 H 2.767439 4.005697 4.328913 2.480974 0.000000 11 H 2.152150 4.278067 4.955000 4.329786 2.540136 12 H 1.089498 2.450978 4.278130 4.006982 3.157545 13 H 2.162875 3.831877 3.691320 3.771403 3.007277 14 H 3.395178 4.824015 4.352951 3.079367 1.818838 15 H 3.874632 4.144391 2.572572 1.818809 3.079332 16 H 2.756853 3.092791 1.811125 3.007362 3.771667 11 12 13 14 15 11 H 0.000000 12 H 2.481464 0.000000 13 H 1.811096 3.092850 0.000000 14 H 2.572246 4.144050 2.300891 0.000000 15 H 4.353034 4.824650 3.238764 2.488649 0.000000 16 H 3.691530 3.831909 2.088093 3.239492 2.301466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150188 3.9045433 2.4736022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645327576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.050549 0.000067 0.008200 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554802740 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002110720 0.005635805 -0.002586191 2 6 -0.015761730 0.003705821 -0.003229844 3 6 0.013984137 -0.008114350 0.005643004 4 6 0.013996988 0.008086192 0.005649175 5 6 -0.015776007 -0.003660353 -0.003225923 6 6 0.002095030 -0.005652870 -0.002591780 7 1 0.000445899 -0.000184880 0.000572990 8 1 -0.000254755 0.000206256 -0.000174110 9 1 -0.000869849 0.000322625 -0.000224506 10 1 -0.000867460 -0.000315700 -0.000222164 11 1 -0.000257925 -0.000206972 -0.000180159 12 1 0.000442508 0.000182222 0.000569679 13 1 0.001173422 0.000425229 0.000497958 14 1 -0.000818409 -0.000325280 -0.000494774 15 1 -0.000798388 0.000322659 -0.000486265 16 1 0.001155819 -0.000426403 0.000482910 ------------------------------------------------------------------- Cartesian Forces: Max 0.015776007 RMS 0.005054848 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 = 0.000020148 at pt 45 Maximum DWI gradient std dev = 0.028429176 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236541 -0.695250 -0.285875 2 6 0 0.316428 -1.401778 0.505598 3 6 0 -1.452546 -0.704871 -0.236852 4 6 0 -1.450437 0.708798 -0.237249 5 6 0 0.320522 1.400968 0.505670 6 6 0 1.238652 0.691851 -0.285744 7 1 0 1.829620 -1.230812 -1.025931 8 1 0 0.227691 -2.475510 0.399453 9 1 0 -1.342798 -1.235637 -1.175682 10 1 0 -1.338796 1.238719 -1.176319 11 1 0 0.234891 2.474957 0.399665 12 1 0 1.833499 1.225761 -1.025576 13 1 0 0.066738 1.049023 1.501980 14 1 0 -2.030821 1.244050 0.504894 15 1 0 -2.034535 -1.237908 0.505639 16 1 0 0.064083 -1.049289 1.502084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404358 0.000000 3 C 2.689551 2.041122 0.000000 4 C 3.032089 2.850994 1.413671 0.000000 5 C 2.420695 2.802749 2.851258 2.041403 0.000000 6 C 1.387102 2.420744 3.032453 2.689580 1.404331 7 H 1.089152 2.159760 3.416412 3.891385 3.398447 8 H 2.157957 1.082609 2.522547 3.655314 3.879045 9 H 2.781504 2.367982 1.084048 2.161729 3.541930 10 H 3.341479 3.541304 2.161731 1.084036 2.368280 11 H 3.394625 3.879039 3.655668 2.522956 1.082599 12 H 2.143315 3.398524 3.891982 3.416569 2.159748 13 H 2.758142 2.657357 2.899639 2.332915 1.086695 14 H 3.880961 3.536946 2.163997 1.083567 2.356574 15 H 3.408946 2.356668 1.083574 2.163959 3.536943 16 H 2.167211 1.086697 2.332956 2.899986 2.657511 6 7 8 9 10 6 C 0.000000 7 H 2.143304 0.000000 8 H 3.394660 2.479349 0.000000 9 H 3.342318 3.175954 2.546522 0.000000 10 H 2.781263 4.019957 4.328099 2.474360 0.000000 11 H 2.157959 4.278808 4.950472 4.328895 2.547254 12 H 1.089153 2.456576 4.278871 4.021179 3.175901 13 H 2.167235 3.833501 3.696458 3.791615 3.030643 14 H 3.408737 4.834395 4.352830 3.073526 1.818078 15 H 3.881238 4.156615 2.580815 1.818061 3.073552 16 H 2.758172 3.088840 1.810157 3.030590 3.791688 11 12 13 14 15 11 H 0.000000 12 H 2.479385 0.000000 13 H 1.810155 3.088886 0.000000 14 H 2.580632 4.156398 2.330659 0.000000 15 H 4.352803 4.834871 3.261610 2.481961 0.000000 16 H 3.696595 3.833505 2.098314 3.262272 2.330811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260347 3.9382681 2.4886447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406084244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000204 0.000001 0.000165 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107302818541 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004046000 0.010434727 -0.005159662 2 6 -0.032871609 0.007896843 -0.007417115 3 6 0.029453666 -0.016285155 0.012066154 4 6 0.029483299 0.016214337 0.012074595 5 6 -0.032889546 -0.007808669 -0.007413483 6 6 0.004008861 -0.010454210 -0.005165597 7 1 0.001043100 -0.000454725 0.001255543 8 1 -0.000489529 0.000407150 -0.000359670 9 1 -0.001762445 0.000640957 -0.000542407 10 1 -0.001761480 -0.000632684 -0.000540924 11 1 -0.000494961 -0.000406993 -0.000363652 12 1 0.001040151 0.000450341 0.001251992 13 1 0.002362880 0.000870375 0.001120567 14 1 -0.001765432 -0.000645458 -0.000964108 15 1 -0.001755718 0.000647508 -0.000959945 16 1 0.002352764 -0.000874345 0.001117712 ------------------------------------------------------------------- Cartesian Forces: Max 0.032889546 RMS 0.010502199 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 = 0.000013451 at pt 17 Maximum DWI gradient std dev = 0.010488773 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238650 -0.689897 -0.288601 2 6 0 0.299058 -1.397659 0.501572 3 6 0 -1.436955 -0.713411 -0.230424 4 6 0 -1.434828 0.717299 -0.230818 5 6 0 0.303143 1.396897 0.501644 6 6 0 1.240742 0.686489 -0.288472 7 1 0 1.836563 -1.233890 -1.017893 8 1 0 0.224666 -2.473164 0.397222 9 1 0 -1.353689 -1.231764 -1.179496 10 1 0 -1.349680 1.234893 -1.180122 11 1 0 0.231836 2.472612 0.397412 12 1 0 1.840428 1.228812 -1.017556 13 1 0 0.081291 1.054337 1.509537 14 1 0 -2.042258 1.240180 0.499223 15 1 0 -2.045915 -1.234017 0.499984 16 1 0 0.078585 -1.054634 1.509619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417086 0.000000 3 C 2.676340 2.004434 0.000000 4 C 3.021758 2.831220 1.430711 0.000000 5 C 2.419580 2.794559 2.831477 2.004719 0.000000 6 C 1.376387 2.419630 3.022110 2.676369 1.417058 7 H 1.088713 2.167836 3.406893 3.889553 3.403146 8 H 2.162997 1.083113 2.500331 3.650673 3.872265 9 H 2.794196 2.363278 1.084601 2.169197 3.532871 10 H 3.346502 3.532246 2.169200 1.084589 2.363558 11 H 3.389063 3.872256 3.650997 2.500714 1.083103 12 H 2.138914 3.403221 3.890121 3.407037 2.167825 13 H 2.759552 2.660019 2.908172 2.332605 1.087389 14 H 3.887186 3.527033 2.171473 1.084129 2.350632 15 H 3.421447 2.350677 1.084141 2.171436 3.527008 16 H 2.170801 1.087398 2.332605 2.908485 2.660158 6 7 8 9 10 6 C 0.000000 7 H 2.138904 0.000000 8 H 3.389099 2.477208 0.000000 9 H 3.347340 3.194342 2.553100 0.000000 10 H 2.793935 4.034024 4.326230 2.466660 0.000000 11 H 2.162999 4.279766 4.945782 4.327000 2.553773 12 H 1.088715 2.462705 4.279825 4.035224 3.194253 13 H 2.170824 3.834692 3.701495 3.810028 3.051974 14 H 3.421276 4.844369 4.351813 3.066387 1.816561 15 H 3.887432 4.168643 2.588742 1.816545 3.066435 16 H 2.759574 3.083980 1.808589 3.051904 3.810063 11 12 13 14 15 11 H 0.000000 12 H 2.477245 0.000000 13 H 1.808588 3.084024 0.000000 14 H 2.588582 4.168452 2.358968 0.000000 15 H 4.351755 4.844803 3.283408 2.474200 0.000000 16 H 3.701615 3.834687 2.108972 3.284059 2.359034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372778 3.9731041 2.5035371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269600292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000157 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100385170428 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004994928 0.012399042 -0.006878137 2 6 -0.046241978 0.011481532 -0.011338950 3 6 0.041920709 -0.021989192 0.017435932 4 6 0.041966067 0.021883788 0.017444233 5 6 -0.046267941 -0.011355872 -0.011340168 6 6 0.004952302 -0.012420888 -0.006884422 7 1 0.001586612 -0.000717723 0.001898610 8 1 -0.000730429 0.000572955 -0.000531669 9 1 -0.002317875 0.000969079 -0.000666945 10 1 -0.002317464 -0.000959033 -0.000665069 11 1 -0.000736836 -0.000572320 -0.000535626 12 1 0.001584207 0.000711505 0.001895181 13 1 0.003180176 0.001232435 0.001424188 14 1 -0.002377134 -0.000975513 -0.001339671 15 1 -0.002366323 0.000980131 -0.001337221 16 1 0.003170980 -0.001239924 0.001419732 ------------------------------------------------------------------- Cartesian Forces: Max 0.046267941 RMS 0.014727719 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 = 0.000021088 at pt 28 Maximum DWI gradient std dev = 0.006506956 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240402 -0.685551 -0.291125 2 6 0 0.281595 -1.393264 0.497093 3 6 0 -1.421010 -0.721502 -0.223746 4 6 0 -1.418866 0.725349 -0.224137 5 6 0 0.285669 1.392549 0.497164 6 6 0 1.242480 0.682135 -0.290999 7 1 0 1.843952 -1.237301 -1.009104 8 1 0 0.221156 -2.470598 0.394721 9 1 0 -1.363616 -1.227368 -1.182452 10 1 0 -1.359605 1.230540 -1.183071 11 1 0 0.228298 2.470050 0.394895 12 1 0 1.847808 1.232194 -1.008781 13 1 0 0.095085 1.059747 1.515826 14 1 0 -2.052726 1.235776 0.493485 15 1 0 -2.056338 -1.229592 0.494256 16 1 0 0.092343 -1.060078 1.515889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428796 0.000000 3 C 2.662507 1.967164 0.000000 4 C 3.011118 2.810740 1.446853 0.000000 5 C 2.418969 2.785815 2.810992 1.967453 0.000000 6 C 1.367687 2.419022 3.011460 2.662536 1.428767 7 H 1.088207 2.175756 3.397471 3.887692 3.407814 8 H 2.166943 1.083874 2.477609 3.645098 3.865043 9 H 2.805163 2.356929 1.085501 2.175897 3.522104 10 H 3.350673 3.521482 2.175900 1.085488 2.357195 11 H 3.384197 3.865032 3.645399 2.477969 1.083863 12 H 2.135818 3.407889 3.888236 3.397605 2.175744 13 H 2.760958 2.662680 2.915048 2.330524 1.088462 14 H 3.892532 3.515809 2.178169 1.085033 2.343648 15 H 3.432390 2.343657 1.085046 2.178131 3.515769 16 H 2.173387 1.088473 2.330494 2.915338 2.662809 6 7 8 9 10 6 C 0.000000 7 H 2.135809 0.000000 8 H 3.384234 2.474917 0.000000 9 H 3.351511 3.212263 2.558241 0.000000 10 H 2.804886 4.047627 4.322807 2.457912 0.000000 11 H 2.166946 4.280888 4.940653 4.323553 2.558867 12 H 1.088209 2.469498 4.280945 4.048809 3.212146 13 H 2.173412 3.835393 3.706226 3.826149 3.070723 14 H 3.432246 4.853657 4.349426 3.057895 1.814190 15 H 3.892753 4.180001 2.595570 1.814172 3.057959 16 H 2.760972 3.078170 1.806427 3.070643 3.826156 11 12 13 14 15 11 H 0.000000 12 H 2.474955 0.000000 13 H 1.806429 3.078216 0.000000 14 H 2.595424 4.179831 2.385217 0.000000 15 H 4.349343 4.854057 3.303529 2.465370 0.000000 16 H 3.706334 3.835379 2.119827 3.304176 2.385226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499417 4.0103637 2.5188940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345271852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916123013520E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004821104 0.011836678 -0.007524347 2 6 -0.054781113 0.014313348 -0.014757060 3 6 0.050474458 -0.024534811 0.021324325 4 6 0.050528109 0.024406799 0.021335012 5 6 -0.054816624 -0.014164743 -0.014760963 6 6 0.004780890 -0.011858154 -0.007530714 7 1 0.001976395 -0.000930631 0.002429181 8 1 -0.001001096 0.000721557 -0.000700494 9 1 -0.002451864 0.001257890 -0.000579015 10 1 -0.002452110 -0.001247061 -0.000577066 11 1 -0.001008120 -0.000720195 -0.000704386 12 1 0.001974762 0.000923161 0.002425910 13 1 0.003511599 0.001454405 0.001373216 14 1 -0.002535092 -0.001268142 -0.001562301 15 1 -0.002523710 0.001273009 -0.001560160 16 1 0.003502412 -0.001463109 0.001368861 ------------------------------------------------------------------- Cartesian Forces: Max 0.054816624 RMS 0.017434502 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 = 0.000018833 at pt 45 Maximum DWI gradient std dev = 0.004532870 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 1.241765 -0.682132 -0.293427 2 6 0 0.264090 -1.388583 0.492141 3 6 0 -1.404731 -0.729066 -0.216821 4 6 0 -1.402571 0.732873 -0.217208 5 6 0 0.268152 1.387916 0.492210 6 6 0 1.243831 0.678710 -0.293303 7 1 0 1.851658 -1.241012 -0.999571 8 1 0 0.217013 -2.467792 0.391883 9 1 0 -1.372307 -1.222499 -1.184458 10 1 0 -1.368299 1.225710 -1.185069 11 1 0 0.224129 2.467249 0.392043 12 1 0 1.855510 1.235876 -0.999259 13 1 0 0.107831 1.065145 1.520730 14 1 0 -2.061920 1.230885 0.487822 15 1 0 -2.065490 -1.224684 0.488600 16 1 0 0.105055 -1.065508 1.520778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439458 0.000000 3 C 2.648021 1.929392 0.000000 4 C 3.000094 2.789536 1.461941 0.000000 5 C 2.418728 2.776502 2.789781 1.929682 0.000000 6 C 1.360844 2.418784 3.000428 2.648050 1.439428 7 H 1.087638 2.183427 3.388047 3.885656 3.412355 8 H 2.169873 1.084877 2.454331 3.638447 3.857352 9 H 2.814126 2.348694 1.086669 2.181735 3.509500 10 H 3.353703 3.508882 2.181738 1.086655 2.348947 11 H 3.379949 3.857339 3.638727 2.454670 1.084865 12 H 2.133926 3.412430 3.886179 3.388172 2.183415 13 H 2.762237 2.665183 2.919953 2.326402 1.089834 14 H 3.896706 3.503135 2.183993 1.086197 2.335361 15 H 3.441492 2.335341 1.086212 2.183953 3.503081 16 H 2.174954 1.089846 2.326348 2.920223 2.665303 6 7 8 9 10 6 C 0.000000 7 H 2.133917 0.000000 8 H 3.379987 2.472488 0.000000 9 H 3.354540 3.229316 2.561552 0.000000 10 H 2.813837 4.060449 4.317632 2.448212 0.000000 11 H 2.169876 4.282131 4.935046 4.318357 2.562134 12 H 1.087639 2.476892 4.282185 4.061615 3.229175 13 H 2.174982 3.835520 3.710507 3.839553 3.086437 14 H 3.441372 4.861965 4.345451 3.048143 1.810995 15 H 3.896907 4.190342 2.600864 1.810975 3.048224 16 H 2.762245 3.071414 1.803701 3.086349 3.839539 11 12 13 14 15 11 H 0.000000 12 H 2.472530 0.000000 13 H 1.803706 3.071462 0.000000 14 H 2.600729 4.190190 2.408773 0.000000 15 H 4.345348 4.862337 3.321435 2.455571 0.000000 16 H 3.710606 3.835498 2.130655 3.322077 2.408733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643947 4.0503568 2.5348736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670615978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817356390686E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.003932192 0.010022286 -0.007429419 2 6 -0.059492290 0.016413460 -0.017599232 3 6 0.055805631 -0.024793424 0.023947523 4 6 0.055862672 0.024652145 0.023961327 5 6 -0.059537255 -0.016253130 -0.017605609 6 6 0.003897895 -0.010041416 -0.007435692 7 1 0.002220134 -0.001089014 0.002846120 8 1 -0.001281096 0.000846280 -0.000862571 9 1 -0.002277644 0.001483059 -0.000367456 10 1 -0.002278612 -0.001472399 -0.000365476 11 1 -0.001288464 -0.000844109 -0.000866339 12 1 0.002219243 0.001080781 0.002843080 13 1 0.003472272 0.001553460 0.001109173 14 1 -0.002364726 -0.001496251 -0.001641254 15 1 -0.002353124 0.001500402 -0.001639323 16 1 0.003463173 -0.001562130 0.001105147 ------------------------------------------------------------------- Cartesian Forces: Max 0.059537255 RMS 0.018977320 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 = 0.000014011 at pt 45 Maximum DWI gradient std dev = 0.003305967 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 1.242737 -0.679504 -0.295507 2 6 0 0.246598 -1.383647 0.486723 3 6 0 -1.388169 -0.736073 -0.209664 4 6 0 -1.385992 0.739838 -0.210046 5 6 0 0.250646 1.383026 0.486790 6 6 0 1.244794 0.676077 -0.295384 7 1 0 1.859576 -1.244981 -0.989297 8 1 0 0.212155 -2.464752 0.388661 9 1 0 -1.379578 -1.217219 -1.185499 10 1 0 -1.375574 1.220465 -1.186103 11 1 0 0.219246 2.464218 0.388808 12 1 0 1.863426 1.239816 -0.988995 13 1 0 0.119314 1.070442 1.524227 14 1 0 -2.069642 1.225580 0.482379 15 1 0 -2.073173 -1.219365 0.483162 16 1 0 0.116508 -1.070834 1.524261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449135 0.000000 3 C 2.632914 1.891235 0.000000 4 C 2.988654 2.767675 1.475913 0.000000 5 C 2.418732 2.766676 2.767914 1.891522 0.000000 6 C 1.355583 2.418791 2.988982 2.632942 1.449104 7 H 1.087014 2.190790 3.378560 3.883356 3.416710 8 H 2.171933 1.086090 2.430506 3.630691 3.849221 9 H 2.820950 2.338477 1.088039 2.186692 3.495062 10 H 3.355383 3.494451 2.186695 1.088025 2.338715 11 H 3.376212 3.849208 3.630953 2.430823 1.086077 12 H 2.133066 3.416787 3.883860 3.378677 2.190778 13 H 2.763299 2.667427 2.922735 2.320118 1.091436 14 H 3.899527 3.488990 2.188929 1.087555 2.325629 15 H 3.448628 2.325584 1.087570 2.188888 3.488924 16 H 2.175565 1.091449 2.320045 2.922988 2.667539 6 7 8 9 10 6 C 0.000000 7 H 2.133058 0.000000 8 H 3.376250 2.469940 0.000000 9 H 3.356218 3.245210 2.562797 0.000000 10 H 2.820650 4.072266 4.310636 2.437687 0.000000 11 H 2.171938 4.283458 4.928975 4.311341 2.563341 12 H 1.087016 2.484800 4.283510 4.073415 3.245050 13 H 2.175595 3.835036 3.714260 3.850024 3.098884 14 H 3.448530 4.869113 4.339808 3.037313 1.807094 15 H 3.899710 4.199441 2.604351 1.807072 3.037410 16 H 2.763301 3.063753 1.800484 3.098790 3.849991 11 12 13 14 15 11 H 0.000000 12 H 2.469986 0.000000 13 H 1.800493 3.063804 0.000000 14 H 2.604225 4.199306 2.429207 0.000000 15 H 4.339686 4.869459 3.336770 2.444948 0.000000 16 H 3.714350 3.835007 2.141278 3.337407 2.429125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808172 4.0931808 2.5515423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7262892523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712916323530E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=5.11D-09 Max=3.26D-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 0.002724679 0.007922878 -0.006934584 2 6 -0.061444267 0.017797202 -0.019812265 3 6 0.058658083 -0.023690644 0.025559793 4 6 0.058715909 0.023543288 0.025576951 5 6 -0.061498042 -0.017633263 -0.019821115 6 6 0.002696816 -0.007938751 -0.006940694 7 1 0.002347999 -0.001196561 0.003166494 8 1 -0.001544703 0.000938517 -0.001011507 9 1 -0.001920494 0.001641423 -0.000110148 10 1 -0.001922144 -0.001631546 -0.000108135 11 1 -0.001552186 -0.000935569 -0.001015116 12 1 0.002347743 0.001187949 0.003163724 13 1 0.003196569 0.001564108 0.000751029 14 1 -0.002002582 -0.001654044 -0.001606800 15 1 -0.001991131 0.001657017 -0.001605091 16 1 0.003187751 -0.001572002 0.000747464 ------------------------------------------------------------------- Cartesian Forces: Max 0.061498042 RMS 0.019695012 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 = 0.000010193 at pt 45 Maximum DWI gradient std dev = 0.002477195 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # 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 1.243331 -0.677510 -0.297376 2 6 0 0.229168 -1.378500 0.480865 3 6 0 -1.371381 -0.742524 -0.202298 4 6 0 -1.369188 0.746246 -0.202676 5 6 0 0.233200 1.377926 0.480930 6 6 0 1.245381 0.674079 -0.297256 7 1 0 1.867632 -1.249168 -0.978268 8 1 0 0.206553 -2.461509 0.385022 9 1 0 -1.385342 -1.211592 -1.185624 10 1 0 -1.381344 1.214869 -1.186221 11 1 0 0.213619 2.460986 0.385157 12 1 0 1.871482 1.243974 -0.977974 13 1 0 0.129419 1.075587 1.526371 14 1 0 -2.075813 1.219938 0.477278 15 1 0 -2.079305 -1.213714 0.478067 16 1 0 0.126584 -1.076003 1.526394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457935 0.000000 3 C 2.617248 1.852818 0.000000 4 C 2.976794 2.745272 1.488772 0.000000 5 C 2.418873 2.756429 2.745503 1.853100 0.000000 6 C 1.351591 2.418935 2.977117 2.617274 1.457904 7 H 1.086350 2.197808 3.368979 3.880750 3.420855 8 H 2.173299 1.087477 2.406186 3.621884 3.840725 9 H 2.825624 2.326303 1.089564 2.190794 3.478891 10 H 3.355602 3.478288 2.190797 1.089549 2.326527 11 H 3.372880 3.840711 3.622127 2.406482 1.087463 12 H 2.133047 3.420933 3.881238 3.369089 2.197797 13 H 2.764092 2.669378 2.923393 2.311685 1.093219 14 H 3.900912 3.473446 2.193012 1.089054 2.314414 15 H 3.453801 2.314349 1.089070 2.192972 3.473368 16 H 2.175329 1.093232 2.311598 2.923629 2.669481 6 7 8 9 10 6 C 0.000000 7 H 2.133039 0.000000 8 H 3.372919 2.467288 0.000000 9 H 3.356435 3.259793 2.561904 0.000000 10 H 2.825314 4.082961 4.301857 2.426464 0.000000 11 H 2.173306 4.284849 4.922501 4.302541 2.562410 12 H 1.086352 2.493145 4.284898 4.084094 3.259615 13 H 2.175361 3.833939 3.717483 3.857538 3.108047 14 H 3.453722 4.875023 4.332523 3.025612 1.802649 15 H 3.901081 4.207194 2.605916 1.802625 3.025726 16 H 2.764089 3.055251 1.796873 3.107948 3.857489 11 12 13 14 15 11 H 0.000000 12 H 2.467338 0.000000 13 H 1.796884 3.055304 0.000000 14 H 2.605799 4.207074 2.446320 0.000000 15 H 4.332385 4.875347 3.349374 2.433655 0.000000 16 H 3.717565 3.833904 2.151592 3.350006 2.446202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992470 4.1387920 2.5688999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123807932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606600716437E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.001445377 0.006009799 -0.006252952 2 6 -0.061329111 0.018482333 -0.021363784 3 6 0.059522791 -0.021821532 0.026326733 4 6 0.059580213 0.021673828 0.026347200 5 6 -0.061390739 -0.018320868 -0.021375166 6 6 0.001423032 -0.006022202 -0.006258880 7 1 0.002387278 -0.001258599 0.003405274 8 1 -0.001770893 0.000993070 -0.001142721 9 1 -0.001476210 0.001738304 0.000142222 10 1 -0.001478430 -0.001729515 0.000144266 11 1 -0.001778301 -0.000989463 -0.001146141 12 1 0.002387520 0.001249910 0.003402789 13 1 0.002787509 0.001517221 0.000375423 14 1 -0.001550089 -0.001744677 -0.001489063 15 1 -0.001539122 0.001746335 -0.001487614 16 1 0.002779173 -0.001523943 0.000372413 ------------------------------------------------------------------- Cartesian Forces: Max 0.061390739 RMS 0.019788518 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= -0.0038945865 Current lowest Hessian eigenvalue = 0.0003067119 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001968251 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # 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 1.243570 -0.676004 -0.299056 2 6 0 0.211840 -1.373201 0.474602 3 6 0 -1.354424 -0.748437 -0.194748 4 6 0 -1.352214 0.752118 -0.195119 5 6 0 0.215854 1.372672 0.474663 6 6 0 1.245614 0.672570 -0.298936 7 1 0 1.875786 -1.253543 -0.966443 8 1 0 0.200212 -2.458110 0.380933 9 1 0 -1.389598 -1.205662 -1.184921 10 1 0 -1.385608 1.208967 -1.185510 11 1 0 0.207253 2.457600 0.381058 12 1 0 1.879638 1.248318 -0.966158 13 1 0 0.138114 1.080569 1.527266 14 1 0 -2.080436 1.214024 0.472618 15 1 0 -2.083892 -1.207797 0.473411 16 1 0 0.135253 -1.081006 1.527279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465979 0.000000 3 C 2.601095 1.814261 0.000000 4 C 2.964528 2.722457 1.500557 0.000000 5 C 2.419073 2.745876 2.722680 1.814533 0.000000 6 C 1.348575 2.419138 2.964846 2.601118 1.465948 7 H 1.085659 2.204460 3.359301 3.877835 3.424787 8 H 2.174139 1.089007 2.381446 3.612122 3.831960 9 H 2.828227 2.312291 1.091207 2.194084 3.461141 10 H 3.354324 3.460550 2.194086 1.091193 2.312499 11 H 3.369864 3.831946 3.612349 2.381719 1.088993 12 H 2.133688 3.424865 3.878307 3.359403 2.204451 13 H 2.764603 2.671053 2.922031 2.301210 1.095144 14 H 3.900858 3.456627 2.196298 1.090658 2.301764 15 H 3.457095 2.301684 1.090674 2.196258 3.456537 16 H 2.174371 1.095158 2.301111 2.922252 2.671148 6 7 8 9 10 6 C 0.000000 7 H 2.133680 0.000000 8 H 3.369902 2.464540 0.000000 9 H 3.355155 3.273036 2.558910 0.000000 10 H 2.827908 4.092510 4.291389 2.414632 0.000000 11 H 2.174148 4.286297 4.915715 4.292052 2.559380 12 H 1.085660 2.501864 4.286343 4.093627 3.272842 13 H 2.174404 3.832254 3.720240 3.862216 3.114060 14 H 3.457032 4.879700 4.323694 3.013232 1.797832 15 H 3.901014 4.213588 2.605564 1.797807 3.013364 16 H 2.764596 3.045960 1.792970 3.113958 3.862152 11 12 13 14 15 11 H 0.000000 12 H 2.464594 0.000000 13 H 1.792983 3.046015 0.000000 14 H 2.605453 4.213482 2.460093 0.000000 15 H 4.323541 4.880003 3.359247 2.421824 0.000000 16 H 3.720315 3.832213 2.161577 3.359873 2.459942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196210 4.1870681 2.5869007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245171201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501361268716E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229618 0.004439336 -0.005497032 2 6 -0.059520952 0.018481582 -0.022227341 3 6 0.058666855 -0.019509791 0.026332587 4 6 0.058723340 0.019366730 0.026356099 5 6 -0.059589188 -0.018327539 -0.022241286 6 6 0.000211427 -0.004448434 -0.005502787 7 1 0.002358529 -0.001280159 0.003571203 8 1 -0.001944112 0.001006782 -0.001253205 9 1 -0.001012595 0.001781217 0.000359566 10 1 -0.001015244 -0.001773684 0.000361698 11 1 -0.001951277 -0.001002683 -0.001256416 12 1 0.002359119 0.001271628 0.003569009 13 1 0.002317563 0.001436921 0.000028115 14 1 -0.001076584 -0.001774285 -0.001313536 15 1 -0.001066381 0.001774697 -0.001312387 16 1 0.002309882 -0.001442317 0.000025713 ------------------------------------------------------------------- Cartesian Forces: Max 0.059589188 RMS 0.019355256 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661289 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # 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 1.243474 -0.674861 -0.300566 2 6 0 0.194652 -1.367811 0.467962 3 6 0 -1.337349 -0.753835 -0.187032 4 6 0 -1.335123 0.757474 -0.187396 5 6 0 0.198645 1.367326 0.468019 6 6 0 1.245513 0.671425 -0.300448 7 1 0 1.884040 -1.258089 -0.953738 8 1 0 0.193143 -2.454609 0.376349 9 1 0 -1.392405 -1.199445 -1.183493 10 1 0 -1.388425 1.202774 -1.184075 11 1 0 0.200160 2.454115 0.376462 12 1 0 1.887895 1.252835 -0.953460 13 1 0 0.145433 1.085422 1.527032 14 1 0 -2.083572 1.207884 0.468467 15 1 0 -2.086994 -1.201656 0.469264 16 1 0 0.142546 -1.085876 1.527037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473377 0.000000 3 C 2.584526 1.775673 0.000000 4 C 2.951873 2.699360 1.511311 0.000000 5 C 2.419280 2.735139 2.699572 1.775931 0.000000 6 C 1.346287 2.419348 2.952186 2.584544 1.473347 7 H 1.084949 2.210725 3.349547 3.874634 3.428521 8 H 2.174606 1.090654 2.356361 3.601512 3.823038 9 H 2.828888 2.296607 1.092948 2.196594 3.441982 10 H 3.351566 3.441405 2.196593 1.092933 2.296798 11 H 3.367099 3.823024 3.601721 2.356611 1.090640 12 H 2.134845 3.428600 3.875092 3.349639 2.210718 13 H 2.764851 2.672527 2.918823 2.288856 1.097183 14 H 3.899407 3.438678 2.198833 1.092338 2.287780 15 H 3.458637 2.287689 1.092353 2.198796 3.438577 16 H 2.172811 1.097197 2.288750 2.919029 2.672614 6 7 8 9 10 6 C 0.000000 7 H 2.134837 0.000000 8 H 3.367139 2.461691 0.000000 9 H 3.352392 3.285015 2.553920 0.000000 10 H 2.828561 4.100967 4.279338 2.402222 0.000000 11 H 2.174616 4.287813 4.908729 4.279979 2.554355 12 H 1.084950 2.510928 4.287857 4.102068 3.284807 13 H 2.172844 3.830016 3.722656 3.864261 3.117146 14 H 3.458587 4.883200 4.313441 3.000319 1.792806 15 H 3.899550 4.218677 2.603373 1.792781 3.000469 16 H 2.764841 3.035903 1.788875 3.117042 3.864185 11 12 13 14 15 11 H 0.000000 12 H 2.461750 0.000000 13 H 1.788890 3.035958 0.000000 14 H 2.603265 4.218584 2.470632 0.000000 15 H 4.313275 4.883484 3.366502 2.409542 0.000000 16 H 3.722724 3.829971 2.171300 3.367122 2.470454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418217 4.2378618 2.6054730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614009662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399785283434E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848120 0.003216642 -0.004720098 2 6 -0.056182640 0.017792315 -0.022368908 3 6 0.056195942 -0.016911154 0.025602443 4 6 0.056251039 0.016777242 0.025628546 5 6 -0.056255842 -0.017650054 -0.022385321 6 6 -0.000863518 -0.003222822 -0.004725699 7 1 0.002276218 -0.001264641 0.003667049 8 1 -0.002052769 0.000977373 -0.001340857 9 1 -0.000576882 0.001777000 0.000525080 10 1 -0.000579813 -0.001770675 0.000527291 11 1 -0.002059536 -0.000972980 -0.001343844 12 1 0.002276997 0.001256462 0.003665144 13 1 0.001836970 0.001341427 -0.000264291 14 1 -0.000628672 -0.001749078 -0.001100649 15 1 -0.000619456 0.001748445 -0.001099828 16 1 0.001830081 -0.001345501 -0.000266059 ------------------------------------------------------------------- Cartesian Forces: Max 0.056255842 RMS 0.018428469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35142 # 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 1.243058 -0.673985 -0.301926 2 6 0 0.177640 -1.362398 0.460968 3 6 0 -1.320203 -0.758727 -0.179164 4 6 0 -1.317959 0.762327 -0.179519 5 6 0 0.181609 1.361955 0.461019 6 6 0 1.245092 0.670547 -0.301810 7 1 0 1.892443 -1.262811 -0.939997 8 1 0 0.185347 -2.451071 0.371185 9 1 0 -1.393859 -1.192919 -1.181448 10 1 0 -1.389889 1.196270 -1.182022 11 1 0 0.192339 2.450593 0.371287 12 1 0 1.896300 1.257528 -0.939725 13 1 0 0.151457 1.090228 1.525792 14 1 0 -2.085315 1.201530 0.464884 15 1 0 -2.088705 -1.195306 0.465682 16 1 0 0.148546 -1.090695 1.525791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480214 0.000000 3 C 2.567597 1.737159 0.000000 4 C 2.938840 2.676097 1.521056 0.000000 5 C 2.419466 2.724356 2.676297 1.737397 0.000000 6 C 1.344534 2.419536 2.939151 2.567608 1.480186 7 H 1.084229 2.216567 3.339769 3.871201 3.432084 8 H 2.174825 1.092396 2.331006 3.590143 3.814086 9 H 2.827752 2.279444 1.094770 2.198319 3.421575 10 H 3.347362 3.421015 2.198316 1.094756 2.279614 11 H 3.364553 3.814074 3.590336 2.331230 1.092382 12 H 2.136412 3.432163 3.871644 3.339851 2.216564 13 H 2.764886 2.673932 2.913983 2.274817 1.099312 14 H 3.896617 3.419753 2.200637 1.094071 2.272597 15 H 3.458560 2.272501 1.094086 2.200604 3.419639 16 H 2.170750 1.099326 2.274708 2.914174 2.674010 6 7 8 9 10 6 C 0.000000 7 H 2.136404 0.000000 8 H 3.364592 2.458726 0.000000 9 H 3.348183 3.295901 2.547059 0.000000 10 H 2.827416 4.108450 4.265784 2.389192 0.000000 11 H 2.174836 4.289428 4.901669 4.266402 2.547458 12 H 1.084229 2.520342 4.289469 4.109533 3.295679 13 H 2.170783 3.827264 3.724925 3.863924 3.117571 14 H 3.458522 4.885615 4.301882 2.986956 1.787720 15 H 3.896750 4.222562 2.599459 1.787696 2.987124 16 H 2.764872 3.025048 1.784683 3.117468 3.863838 11 12 13 14 15 11 H 0.000000 12 H 2.458789 0.000000 13 H 1.784697 3.025102 0.000000 14 H 2.599351 4.222479 2.478117 0.000000 15 H 4.301703 4.885881 3.371324 2.396839 0.000000 16 H 3.724986 3.827214 2.180926 3.371937 2.477916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657063 4.2910331 2.6245287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215806670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304391529058E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001740877 0.002289041 -0.003942287 2 6 -0.051341692 0.016391739 -0.021740623 3 6 0.052101032 -0.014085784 0.024119558 4 6 0.052153912 0.013965375 0.024147519 5 6 -0.051417564 -0.016265343 -0.021759165 6 6 -0.001754650 -0.002292817 -0.003947758 7 1 0.002149971 -0.001213077 0.003689811 8 1 -0.002087331 0.000902617 -0.001403911 9 1 -0.000202219 0.001729814 0.000629599 10 1 -0.000205297 -0.001724573 0.000631883 11 1 -0.002093546 -0.000898141 -0.001406659 12 1 0.002150774 0.001205412 0.003688191 13 1 0.001380926 0.001244450 -0.000486543 14 1 -0.000238213 -0.001673456 -0.000866205 15 1 -0.000230152 0.001672065 -0.000865718 16 1 0.001374925 -0.001247323 -0.000487692 ------------------------------------------------------------------- Cartesian Forces: Max 0.052153912 RMS 0.017001720 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431395 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # 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 1.242325 -0.673303 -0.303153 2 6 0 0.160847 -1.357050 0.453623 3 6 0 -1.303029 -0.763101 -0.171149 4 6 0 -1.300768 0.766661 -0.171494 5 6 0 0.164789 1.356648 0.453667 6 6 0 1.244355 0.669864 -0.303039 7 1 0 1.901111 -1.267734 -0.924950 8 1 0 0.176788 -2.447575 0.365290 9 1 0 -1.394076 -1.186011 -1.178885 10 1 0 -1.390119 1.189382 -1.179449 11 1 0 0.183756 2.447115 0.365382 12 1 0 1.904972 1.262419 -0.924684 13 1 0 0.156299 1.095141 1.523651 14 1 0 -2.085767 1.194943 0.461921 15 1 0 -2.089126 -1.188725 0.462721 16 1 0 0.153365 -1.095618 1.523647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486545 0.000000 3 C 2.550357 1.698838 0.000000 4 C 2.925433 2.652779 1.529764 0.000000 5 C 2.419620 2.713700 2.652964 1.699050 0.000000 6 C 1.343169 2.419692 2.925740 2.550358 1.486519 7 H 1.083503 2.221928 3.330073 3.867621 3.435517 8 H 2.174908 1.094213 2.305445 3.578075 3.805268 9 H 2.824958 2.261000 1.096666 2.199198 3.400059 10 H 3.341744 3.399520 2.199192 1.096654 2.261147 11 H 3.362219 3.805257 3.578251 2.305639 1.094199 12 H 2.138322 3.435596 3.868051 3.330141 2.221929 13 H 2.764789 2.675485 2.907757 2.259306 1.101510 14 H 3.892542 3.400002 2.201680 1.095840 2.256374 15 H 3.456992 2.256279 1.095853 2.201652 3.399873 16 H 2.168266 1.101523 2.259200 2.907935 2.675554 6 7 8 9 10 6 C 0.000000 7 H 2.138314 0.000000 8 H 3.362259 2.455613 0.000000 9 H 3.342559 3.305967 2.538431 0.000000 10 H 2.824614 4.115141 4.250749 2.375397 0.000000 11 H 2.174920 4.291197 4.894694 4.251343 2.538794 12 H 1.083503 2.530156 4.291236 4.116205 3.305731 13 H 2.168299 3.824029 3.727339 3.861479 3.115612 14 H 3.456962 4.887064 4.289106 2.973151 1.782710 15 H 3.892665 4.225384 2.593947 1.782687 2.973336 16 H 2.764772 3.013281 1.780485 3.115513 3.861385 11 12 13 14 15 11 H 0.000000 12 H 2.455679 0.000000 13 H 1.780499 3.013334 0.000000 14 H 2.593837 4.225308 2.482759 0.000000 15 H 4.288916 4.887312 3.373952 2.383671 0.000000 16 H 3.727392 3.823975 2.190761 3.374559 2.482539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911204 4.3464687 2.6439614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036081235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217808489406E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002407758 0.001589983 -0.003164039 2 6 -0.044941496 0.014237329 -0.020280392 3 6 0.046291216 -0.011046271 0.021837617 4 6 0.046340225 0.010943611 0.021866271 5 6 -0.045016724 -0.014130678 -0.020300307 6 6 -0.002420860 -0.001591997 -0.003169402 7 1 0.001985147 -0.001123044 0.003629835 8 1 -0.002038158 0.000779963 -0.001440381 9 1 0.000087082 0.001639736 0.000668377 10 1 0.000083983 -0.001635387 0.000670690 11 1 -0.002043648 -0.000775631 -0.001442857 12 1 0.001985803 0.001116052 0.003628482 13 1 0.000974750 0.001156577 -0.000629465 14 1 0.000071986 -0.001548636 -0.000622273 15 1 0.000078773 0.001546831 -0.000622122 16 1 0.000969680 -0.001158437 -0.000630034 ------------------------------------------------------------------- Cartesian Forces: Max 0.046340225 RMS 0.015044053 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509081 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87399 # 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 1.241263 -0.672761 -0.304252 2 6 0 0.144342 -1.351895 0.445902 3 6 0 -1.285888 -0.766895 -0.162975 4 6 0 -1.283608 0.770418 -0.163309 5 6 0 0.148255 1.351531 0.445938 6 6 0 1.243288 0.669321 -0.304140 7 1 0 1.910278 -1.272907 -0.908119 8 1 0 0.167364 -2.444236 0.358375 9 1 0 -1.393186 -1.178578 -1.175891 10 1 0 -1.389243 1.181967 -1.176444 11 1 0 0.174307 2.443796 0.358456 12 1 0 1.914141 1.267561 -0.907858 13 1 0 0.160108 1.100439 1.520687 14 1 0 -2.085026 1.188055 0.459664 15 1 0 -2.088356 -1.181845 0.460464 16 1 0 0.157153 -1.100923 1.520681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492377 0.000000 3 C 2.532847 1.660877 0.000000 4 C 2.911633 2.629523 1.537315 0.000000 5 C 2.419754 2.703429 2.629690 1.661056 0.000000 6 C 1.342083 2.419826 2.911936 2.532836 1.492355 7 H 1.082780 2.226689 3.320657 3.864043 3.438877 8 H 2.174962 1.096084 2.279741 3.565316 3.796825 9 H 2.820625 2.241483 1.098634 2.199072 3.377547 10 H 3.334711 3.377032 2.199061 1.098624 2.241601 11 H 3.360134 3.796816 3.565473 2.279901 1.096072 12 H 2.140550 3.438954 3.864460 3.320709 2.226695 13 H 2.764694 2.677565 2.900441 2.242560 1.103754 14 H 3.887210 3.379588 2.201847 1.097627 2.239298 15 H 3.454029 2.239211 1.097640 2.201827 3.379443 16 H 2.165409 1.103766 2.242462 2.900608 2.677626 6 7 8 9 10 6 C 0.000000 7 H 2.140541 0.000000 8 H 3.360175 2.452298 0.000000 9 H 3.335517 3.315640 2.528078 0.000000 10 H 2.820273 4.121316 4.234152 2.360548 0.000000 11 H 2.174974 4.293214 4.888037 4.234719 2.528402 12 H 1.082779 2.540471 4.293252 4.122359 3.315390 13 H 2.165441 3.820336 3.730381 3.857224 3.111536 14 H 3.454006 4.887701 4.275168 2.958823 1.777921 15 H 3.887323 4.227337 2.586953 1.777900 2.959026 16 H 2.764674 3.000349 1.776386 3.111443 3.857124 11 12 13 14 15 11 H 0.000000 12 H 2.452367 0.000000 13 H 1.776398 3.000399 0.000000 14 H 2.586835 4.227266 2.484769 0.000000 15 H 4.274964 4.887932 3.374683 2.369902 0.000000 16 H 3.730428 3.820278 2.201364 3.375284 2.484535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178844 4.4040867 2.6636208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059552196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142873266559E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=6.47D-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=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002796555 0.001056509 -0.002370826 2 6 -0.036887360 0.011273921 -0.017917144 3 6 0.038624871 -0.007798662 0.018693107 4 6 0.038667078 0.007717837 0.018720667 5 6 -0.036957106 -0.011190601 -0.017937041 6 6 -0.002809669 -0.001057533 -0.002376111 7 1 0.001782410 -0.000986908 0.003467670 8 1 -0.001892769 0.000606721 -0.001447283 9 1 0.000271017 0.001500749 0.000639447 10 1 0.000268005 -0.001497069 0.000641701 11 1 -0.001897320 -0.000602759 -0.001449437 12 1 0.001782733 0.000980742 0.003466552 13 1 0.000637650 0.001086480 -0.000687097 14 1 0.000284040 -0.001371023 -0.000378433 15 1 0.000289483 0.001369177 -0.000378599 16 1 0.000633495 -0.001087580 -0.000687171 ------------------------------------------------------------------- Cartesian Forces: Max 0.038667078 RMS 0.012513609 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813282 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13526 # 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 1.239830 -0.672320 -0.305206 2 6 0 0.128260 -1.347176 0.437717 3 6 0 -1.268890 -0.769958 -0.154606 4 6 0 -1.266592 0.773447 -0.154927 5 6 0 0.132141 1.346847 0.437743 6 6 0 1.241848 0.668880 -0.305097 7 1 0 1.920418 -1.278407 -0.888602 8 1 0 0.156848 -2.441263 0.349831 9 1 0 -1.391351 -1.170350 -1.172536 10 1 0 -1.387425 1.173760 -1.173076 11 1 0 0.163768 2.440844 0.349900 12 1 0 1.924282 1.273025 -0.888348 13 1 0 0.163086 1.106691 1.516925 14 1 0 -2.083171 1.180734 0.458284 15 1 0 -2.086472 -1.174534 0.459081 16 1 0 0.160109 -1.107180 1.516919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497649 0.000000 3 C 2.515132 1.623594 0.000000 4 C 2.897408 2.606507 1.543406 0.000000 5 C 2.419914 2.694026 2.606651 1.623730 0.000000 6 C 1.341202 2.419986 2.897707 2.515105 1.497631 7 H 1.082078 2.230623 3.311942 3.860753 3.442250 8 H 2.175105 1.097983 2.253985 3.551805 3.789211 9 H 2.814855 2.221126 1.100679 2.197599 3.354149 10 H 3.326211 3.353666 2.197583 1.100672 2.221211 11 H 3.358403 3.789204 3.551941 2.254106 1.097974 12 H 2.143105 3.442324 3.861154 3.311972 2.230636 13 H 2.764854 2.680926 2.892470 2.224887 1.106014 14 H 3.880601 3.358747 2.200883 1.099414 2.221626 15 H 3.449730 2.221553 1.099424 2.200872 3.358580 16 H 2.162184 1.106024 2.224804 2.892628 2.680980 6 7 8 9 10 6 C 0.000000 7 H 2.143097 0.000000 8 H 3.358444 2.448700 0.000000 9 H 3.327004 3.325674 2.515898 0.000000 10 H 2.814492 4.127454 4.215734 2.344114 0.000000 11 H 2.175117 4.295642 4.882112 4.216270 2.516179 12 H 1.082076 2.551435 4.295678 4.128471 3.325406 13 H 2.162214 3.816211 3.734986 3.851545 3.105590 14 H 3.449709 4.887760 4.260083 2.943771 1.773540 15 H 3.880703 4.228736 2.578570 1.773524 2.943992 16 H 2.764831 2.985722 1.772536 3.105509 3.851444 11 12 13 14 15 11 H 0.000000 12 H 2.448769 0.000000 13 H 1.772545 2.985769 0.000000 14 H 2.578441 4.228666 2.484326 0.000000 15 H 4.259866 4.887971 3.373949 2.355270 0.000000 16 H 3.735026 3.816149 2.213872 3.374546 2.484085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457070 4.4637961 2.6832185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5262659426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826267634292E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002819740 0.000633655 -0.001530286 2 6 -0.027122816 0.007458296 -0.014590344 3 6 0.028965960 -0.004404361 0.014628877 4 6 0.028996817 0.004349006 0.014652714 5 6 -0.027180158 -0.007401197 -0.014607951 6 6 -0.002833207 -0.000634664 -0.001535525 7 1 0.001534551 -0.000787848 0.003166245 8 1 -0.001631629 0.000381647 -0.001419090 9 1 0.000329067 0.001297012 0.000544078 10 1 0.000326237 -0.001293791 0.000546118 11 1 -0.001634971 -0.000378285 -0.001420833 12 1 0.001534327 0.000782676 0.003165309 13 1 0.000385316 0.001041965 -0.000655826 14 1 0.000382093 -0.001129653 -0.000143748 15 1 0.000386169 0.001128144 -0.000144184 16 1 0.000381984 -0.001042603 -0.000655553 ------------------------------------------------------------------- Cartesian Forces: Max 0.028996817 RMS 0.009382437 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002624756 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39648 # 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 1.237952 -0.671960 -0.305909 2 6 0 0.112958 -1.343496 0.428813 3 6 0 -1.252368 -0.771924 -0.145955 4 6 0 -1.250053 0.775384 -0.146261 5 6 0 0.116805 1.343198 0.428828 6 6 0 1.239960 0.668520 -0.305804 7 1 0 1.932639 -1.284283 -0.864498 8 1 0 0.144779 -2.439157 0.338123 9 1 0 -1.388909 -1.160829 -1.168846 10 1 0 -1.385006 1.164264 -1.169370 11 1 0 0.151677 2.438763 0.338179 12 1 0 1.936499 1.278861 -0.864251 13 1 0 0.165590 1.115335 1.512276 14 1 0 -2.080253 1.172771 0.458236 15 1 0 -2.083525 -1.166579 0.459029 16 1 0 0.162588 -1.115829 1.512271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502128 0.000000 3 C 2.497453 1.587819 0.000000 4 C 2.882787 2.584214 1.547309 0.000000 5 C 2.420263 2.686697 2.584328 1.587905 0.000000 6 C 1.340482 2.420331 2.883076 2.497407 1.502116 7 H 1.081457 2.233248 3.305009 3.858448 3.445809 8 H 2.175498 1.099869 2.228457 3.537437 3.783546 9 H 2.807856 2.200338 1.102813 2.194056 3.330149 10 H 3.316201 3.329706 2.194036 1.102811 2.200383 11 H 3.357298 3.783543 3.537547 2.228533 1.099862 12 H 2.146024 3.445877 3.858826 3.305013 2.233266 13 H 2.765896 2.687473 2.884801 2.206888 1.108224 14 H 3.872652 3.338059 2.198244 1.101165 2.203854 15 H 3.444124 2.203804 1.101172 2.198242 3.337865 16 H 2.158520 1.108231 2.206826 2.884955 2.687519 6 7 8 9 10 6 C 0.000000 7 H 2.146015 0.000000 8 H 3.357338 2.444683 0.000000 9 H 3.316974 3.337746 2.501455 0.000000 10 H 2.807482 4.134621 4.194928 2.325097 0.000000 11 H 2.175509 4.298759 4.877926 4.195426 2.501688 12 H 1.081455 2.563146 4.298793 4.135602 3.337457 13 H 2.158548 3.811782 3.743459 3.845232 3.098058 14 H 3.444102 4.887743 4.243962 2.927634 1.769898 15 H 3.872739 4.230266 2.568932 1.769887 2.927873 16 H 2.765868 2.968247 1.769220 3.097992 3.845135 11 12 13 14 15 11 H 0.000000 12 H 2.444750 0.000000 13 H 1.769225 2.968289 0.000000 14 H 2.568786 4.230192 2.481553 0.000000 15 H 4.243728 4.887928 3.372681 2.339352 0.000000 16 H 3.743493 3.811713 2.231166 3.373279 2.481314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737352 4.5251655 2.7019084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8572875091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000334 0.000000 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400456642009E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.002302538 0.000274051 -0.000578446 2 6 -0.015861860 0.002857136 -0.010327025 3 6 0.017376638 -0.001141837 0.009674938 4 6 0.017390424 0.001114303 0.009691527 5 6 -0.015897713 -0.002827394 -0.010339065 6 6 -0.002316096 -0.000276362 -0.000583653 7 1 0.001214106 -0.000490507 0.002651565 8 1 -0.001221044 0.000112671 -0.001343461 9 1 0.000233897 0.000994869 0.000392159 10 1 0.000231351 -0.000991971 0.000393724 11 1 -0.001222820 -0.000110159 -0.001344641 12 1 0.001213102 0.000486565 0.002650697 13 1 0.000229851 0.001029504 -0.000538290 14 1 0.000351418 -0.000802198 0.000069236 15 1 0.000354165 0.000801343 0.000068622 16 1 0.000227120 -0.001030015 -0.000537888 ------------------------------------------------------------------- Cartesian Forces: Max 0.017390424 RMS 0.005720619 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005010940 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65742 # 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 1.235714 -0.671691 -0.305727 2 6 0 0.099892 -1.343048 0.418402 3 6 0 -1.238000 -0.771922 -0.136909 4 6 0 -1.235679 0.775365 -0.137200 5 6 0 0.103710 1.342772 0.418406 6 6 0 1.237705 0.668246 -0.305628 7 1 0 1.949992 -1.289900 -0.831612 8 1 0 0.130617 -2.439679 0.318166 9 1 0 -1.387510 -1.149334 -1.164632 10 1 0 -1.383640 1.152811 -1.165136 11 1 0 0.137503 2.439314 0.318211 12 1 0 1.953832 1.284422 -0.831378 13 1 0 0.168565 1.131426 1.506307 14 1 0 -2.076402 1.164195 0.461157 15 1 0 -2.079642 -1.158009 0.461940 16 1 0 0.165523 -1.131930 1.506306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 C 2.481492 1.557083 0.000000 4 C 2.868824 2.565173 1.547289 0.000000 5 C 2.421542 2.685823 2.565247 1.557116 0.000000 6 C 1.339938 2.421599 2.869087 2.481424 1.505043 7 H 1.081170 2.233434 3.303665 3.859536 3.449966 8 H 2.176295 1.101631 2.204908 3.522872 3.783875 9 H 2.801279 2.180799 1.104992 2.187038 3.307619 10 H 3.305815 3.307230 2.187021 1.104994 2.180803 11 H 3.357635 3.783875 3.522950 2.204938 1.101628 12 H 2.149042 3.450020 3.859874 3.303634 2.233454 13 H 2.770109 2.703937 2.881201 2.190843 1.110136 14 H 3.863768 3.320294 2.192978 1.102740 2.187831 15 H 3.437645 2.187808 1.102744 2.192984 3.320064 16 H 2.154203 1.110141 2.190807 2.881362 2.703978 6 7 8 9 10 6 C 0.000000 7 H 2.149034 0.000000 8 H 3.357671 2.440103 0.000000 9 H 3.306544 3.357019 2.483624 0.000000 10 H 2.800894 4.146224 4.171228 2.302149 0.000000 11 H 2.176304 4.302818 4.878997 4.171676 2.483804 12 H 1.081168 2.574325 4.302847 4.147143 3.356700 13 H 2.154230 3.808171 3.763763 3.841504 3.089726 14 H 3.437619 4.889343 4.228391 2.910358 1.767732 15 H 3.863827 4.234220 2.559022 1.767726 2.910616 16 H 2.770074 2.945359 1.767230 3.089679 3.841425 11 12 13 14 15 11 H 0.000000 12 H 2.440159 0.000000 13 H 1.767232 2.945396 0.000000 14 H 2.558854 4.234133 2.476547 0.000000 15 H 4.228134 4.889484 3.374411 2.322207 0.000000 16 H 3.763792 3.808093 2.263358 3.375019 2.476317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973074 4.5840907 2.7155680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559830841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000001 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165605041079E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900237 -0.000048379 0.000586309 2 6 -0.004779023 -0.001776900 -0.005697171 3 6 0.005275628 0.000922856 0.004424402 4 6 0.005270522 -0.000924783 0.004430852 5 6 -0.004786146 0.001783410 -0.005700678 6 6 -0.000912096 0.000043054 0.000581258 7 1 0.000732768 -0.000039381 0.001787215 8 1 -0.000624249 -0.000131387 -0.001187453 9 1 -0.000043649 0.000542291 0.000228239 10 1 -0.000045714 -0.000539809 0.000228988 11 1 -0.000624202 0.000132749 -0.001187825 12 1 0.000730883 0.000037124 0.001786159 13 1 0.000159768 0.001036111 -0.000375034 14 1 0.000193486 -0.000368996 0.000235065 15 1 0.000195017 0.000368824 0.000234444 16 1 0.000157243 -0.001036784 -0.000374770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700678 RMS 0.002191929 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 = 0.014461357 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 = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235477 -0.671571 -0.301968 2 6 0 0.094356 -1.351118 0.406040 3 6 0 -1.233201 -0.770172 -0.128947 4 6 0 -1.230899 0.773627 -0.129229 5 6 0 0.098177 1.350847 0.406040 6 6 0 1.237440 0.668108 -0.301884 7 1 0 1.972810 -1.290228 -0.795018 8 1 0 0.119528 -2.446668 0.281383 9 1 0 -1.394946 -1.139771 -1.159144 10 1 0 -1.391130 1.143320 -1.159631 11 1 0 0.126438 2.446326 0.281429 12 1 0 1.976593 1.284675 -0.794819 13 1 0 0.172777 1.165092 1.498700 14 1 0 -2.072975 1.158597 0.471182 15 1 0 -2.076180 -1.152412 0.471945 16 1 0 0.169650 -1.165621 1.498700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505064 0.000000 3 C 2.476698 1.544706 0.000000 4 C 2.863818 2.560733 1.543800 0.000000 5 C 2.425882 2.701968 2.560762 1.544714 0.000000 6 C 1.339681 2.425917 2.864023 2.476619 1.505061 7 H 1.081431 2.230434 3.315512 3.868660 3.454282 8 H 2.176376 1.102907 2.192918 3.516043 3.799621 9 H 2.805902 2.170826 1.106377 2.179157 3.298848 10 H 3.305825 3.298516 2.179151 1.106380 2.170813 11 H 3.360298 3.799623 3.516090 2.192927 1.102906 12 H 2.149199 3.454314 3.868923 3.315447 2.230446 13 H 2.782997 2.744334 2.893313 2.184881 1.110845 14 H 3.859163 3.316660 2.187584 1.103534 2.180621 15 H 3.434708 2.180608 1.103536 2.187587 3.316395 16 H 2.149996 1.110849 2.184859 2.893506 2.744381 6 7 8 9 10 6 C 0.000000 7 H 2.149193 0.000000 8 H 3.360322 2.435292 0.000000 9 H 3.306475 3.390724 2.465103 0.000000 10 H 2.805519 4.167876 4.152905 2.283094 0.000000 11 H 2.176382 4.304610 4.893000 4.153306 2.465257 12 H 1.081428 2.574906 4.304629 4.168687 3.390373 13 H 2.150024 3.811805 3.811760 3.851530 3.084316 14 H 3.434685 4.895752 4.223865 2.898306 1.767682 15 H 3.859169 4.244821 2.555884 1.767679 2.898572 16 H 2.782956 2.920284 1.767896 3.084277 3.851489 11 12 13 14 15 11 H 0.000000 12 H 2.435327 0.000000 13 H 1.767896 2.920323 0.000000 14 H 2.555714 4.244722 2.469664 0.000000 15 H 4.223593 4.895820 3.388637 2.311012 0.000000 16 H 3.811795 3.811723 2.330716 3.389270 2.469443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963433 4.6134698 2.7083721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165247485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588058109315E-03 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623206 -0.000150455 0.001532936 2 6 -0.000442669 -0.003138393 -0.003416805 3 6 -0.000124447 0.000310635 0.001844061 4 6 -0.000131323 -0.000304179 0.001845910 5 6 -0.000436856 0.003137878 -0.003416789 6 6 0.000616109 0.000143583 0.001528533 7 1 0.000260764 0.000239658 0.000836974 8 1 -0.000155271 -0.000055078 -0.000940659 9 1 -0.000301117 0.000150831 0.000177848 10 1 -0.000302409 -0.000148982 0.000178109 11 1 -0.000154783 0.000055570 -0.000940424 12 1 0.000259178 -0.000240273 0.000835653 13 1 0.000070109 0.000932546 -0.000337011 14 1 0.000075608 -0.000070508 0.000304599 15 1 0.000076319 0.000070376 0.000304086 16 1 0.000067580 -0.000933208 -0.000337020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416805 RMS 0.001135651 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 = 0.029663958 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16569 # 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 1.238296 -0.671465 -0.295355 2 6 0 0.093124 -1.361920 0.393601 3 6 0 -1.234997 -0.769657 -0.122812 4 6 0 -1.232715 0.773135 -0.123087 5 6 0 0.096968 1.361648 0.393601 6 6 0 1.240237 0.667981 -0.295287 7 1 0 1.990401 -1.286313 -0.770892 8 1 0 0.115133 -2.454639 0.240699 9 1 0 -1.410679 -1.135788 -1.152414 10 1 0 -1.406909 1.139416 -1.152890 11 1 0 0.122080 2.454307 0.240758 12 1 0 1.994128 1.280701 -0.770738 13 1 0 0.174982 1.203456 1.490337 14 1 0 -2.069970 1.156440 0.485775 15 1 0 -2.073148 -1.150264 0.486513 16 1 0 0.171748 -1.204011 1.490338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 C 2.481247 1.543166 0.000000 4 C 2.867479 2.565789 1.542794 0.000000 5 C 2.431222 2.723571 2.565790 1.543169 0.000000 6 C 1.339448 2.431241 2.867636 2.481169 1.504262 7 H 1.081590 2.227425 3.330185 3.879362 3.457286 8 H 2.174525 1.103584 2.189556 3.516754 3.819392 9 H 2.822624 2.168575 1.106795 2.176045 3.301567 10 H 3.318398 3.301275 2.176046 1.106797 2.168563 11 H 3.362113 3.819396 3.516786 2.189564 1.103582 12 H 2.146678 3.457304 3.879566 3.330104 2.227432 13 H 2.799046 2.791180 2.912639 2.184015 1.110829 14 H 3.859536 3.321085 2.185728 1.103916 2.178584 15 H 3.436018 2.178569 1.103918 2.185728 3.320804 16 H 2.147051 1.110833 2.183999 2.912862 2.791242 6 7 8 9 10 6 C 0.000000 7 H 2.146675 0.000000 8 H 3.362127 2.430007 0.000000 9 H 3.318976 3.425720 2.451170 0.000000 10 H 2.822253 4.191873 4.144386 2.275207 0.000000 11 H 2.174530 4.301895 4.908951 4.144763 2.451326 12 H 1.081588 2.567017 4.301906 4.192590 3.425355 13 H 2.147080 3.822022 3.866113 3.869174 3.081092 14 H 3.436003 4.902332 4.227839 2.893550 1.767813 15 H 3.859500 4.255820 2.559373 1.767811 2.893813 16 H 2.799014 2.903005 1.768862 3.081050 3.869169 11 12 13 14 15 11 H 0.000000 12 H 2.430029 0.000000 13 H 1.768862 2.903053 0.000000 14 H 2.559213 4.255721 2.459911 0.000000 15 H 4.227570 4.902347 3.406133 2.306706 0.000000 16 H 3.866162 3.821954 2.407469 3.406784 2.459697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809731 4.6164806 2.6887193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095183147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137877345736E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772591 -0.000065884 0.001579707 2 6 -0.000195225 -0.002408855 -0.002750006 3 6 -0.000513746 0.000000285 0.001321599 4 6 -0.000517243 0.000004267 0.001323250 5 6 -0.000189624 0.002408486 -0.002750376 6 6 0.000768910 0.000061191 0.001576178 7 1 0.000217762 0.000129263 0.000457598 8 1 -0.000065670 0.000061947 -0.000736996 9 1 -0.000315159 0.000065526 0.000180486 10 1 -0.000315994 -0.000064104 0.000180771 11 1 -0.000065634 -0.000061557 -0.000736784 12 1 0.000216965 -0.000129804 0.000456638 13 1 0.000014906 0.000741649 -0.000326695 14 1 0.000087056 -0.000042766 0.000275972 15 1 0.000087414 0.000042443 0.000275499 16 1 0.000012693 -0.000742086 -0.000326841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750376 RMS 0.000917609 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 = 0.025172831 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42630 # 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 1.242121 -0.671323 -0.287903 2 6 0 0.092125 -1.372190 0.380558 3 6 0 -1.237743 -0.769453 -0.116786 4 6 0 -1.235474 0.772950 -0.117052 5 6 0 0.095996 1.371918 0.380556 6 6 0 1.244048 0.667820 -0.287851 7 1 0 2.006655 -1.282450 -0.749340 8 1 0 0.111858 -2.461142 0.199095 9 1 0 -1.429303 -1.133173 -1.144647 10 1 0 -1.425573 1.136881 -1.145112 11 1 0 0.118834 2.460820 0.199166 12 1 0 2.010341 1.276785 -0.749225 13 1 0 0.176073 1.241985 1.480875 14 1 0 -2.066291 1.154388 0.502401 15 1 0 -2.069449 -1.148228 0.503110 16 1 0 0.172724 -1.242561 1.480878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487697 1.542463 0.000000 4 C 2.872906 2.571334 1.542405 0.000000 5 C 2.436242 2.744110 2.571318 1.542462 0.000000 6 C 1.339144 2.436255 2.873030 2.487620 1.503511 7 H 1.082087 2.224893 3.345057 3.890483 3.460195 8 H 2.172122 1.104145 2.187011 3.517755 3.837386 9 H 2.843206 2.167516 1.107017 2.174127 3.305792 10 H 3.334816 3.305528 2.174131 1.107019 2.167505 11 H 3.362934 3.837392 3.517782 2.187018 1.104143 12 H 2.144319 3.460207 3.890645 3.344968 2.224899 13 H 2.815275 2.837543 2.932111 2.183078 1.110853 14 H 3.860490 3.325237 2.184273 1.104297 2.176614 15 H 3.437970 2.176599 1.104299 2.184271 3.324952 16 H 2.144413 1.110857 2.183066 2.932352 2.837621 6 7 8 9 10 6 C 0.000000 7 H 2.144317 0.000000 8 H 3.362941 2.424686 0.000000 9 H 3.335338 3.461843 2.438098 0.000000 10 H 2.842849 4.217818 4.137192 2.270057 0.000000 11 H 2.172128 4.298325 4.921967 4.137553 2.438256 12 H 1.082086 2.559238 4.298331 4.218460 3.461474 13 H 2.144440 3.833752 3.919213 3.887412 3.077682 14 H 3.437962 4.908556 4.231830 2.889889 1.767802 15 H 3.860429 4.266295 2.564034 1.767801 2.890145 16 H 2.815260 2.887692 1.769636 3.077635 3.887431 11 12 13 14 15 11 H 0.000000 12 H 2.424702 0.000000 13 H 1.769637 2.887749 0.000000 14 H 2.563881 4.266201 2.448117 0.000000 15 H 4.231571 4.908535 3.422209 2.302618 0.000000 16 H 3.919275 3.833705 2.484548 3.422860 2.447912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664795 4.6144376 2.6679564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858160400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715405290407E-03 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645757 -0.000061583 0.001281489 2 6 -0.000138287 -0.001726828 -0.002148400 3 6 -0.000454144 -0.000025990 0.001008152 4 6 -0.000456012 0.000028666 0.001009607 5 6 -0.000133729 0.001726781 -0.002148855 6 6 0.000644073 0.000058588 0.001279023 7 1 0.000156450 0.000088124 0.000345032 8 1 -0.000045054 0.000124283 -0.000555456 9 1 -0.000255636 0.000046877 0.000171159 10 1 -0.000256219 -0.000045853 0.000171453 11 1 -0.000045313 -0.000123943 -0.000555368 12 1 0.000156040 -0.000088503 0.000344414 13 1 0.000000837 0.000566460 -0.000314886 14 1 0.000091019 -0.000038370 0.000214028 15 1 0.000091166 0.000037977 0.000213645 16 1 -0.000000946 -0.000566686 -0.000315036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148855 RMS 0.000705658 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 = 0.033008518 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68758 # 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 1.246194 -0.671169 -0.280269 2 6 0 0.091129 -1.381787 0.367256 3 6 0 -1.240683 -0.769248 -0.110732 4 6 0 -1.238425 0.772759 -0.110988 5 6 0 0.095027 1.381517 0.367252 6 6 0 1.248112 0.667651 -0.280231 7 1 0 2.022572 -1.278921 -0.727427 8 1 0 0.108744 -2.466206 0.157457 9 1 0 -1.448685 -1.130903 -1.136306 10 1 0 -1.444991 1.134687 -1.136759 11 1 0 0.115741 2.465895 0.157534 12 1 0 2.026228 1.273206 -0.727343 13 1 0 0.176904 1.280053 1.470496 14 1 0 -2.062149 1.152333 0.519638 15 1 0 -2.065294 -1.146193 0.520316 16 1 0 0.173437 -1.280643 1.470501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494578 1.541882 0.000000 4 C 2.878700 2.576529 1.542009 0.000000 5 C 2.440899 2.763307 2.576505 1.541880 0.000000 6 C 1.338821 2.440911 2.878804 2.494505 1.502812 7 H 1.082624 2.222472 3.359898 3.901729 3.462900 8 H 2.169690 1.104667 2.184615 3.518213 3.853462 9 H 2.864704 2.166719 1.107186 2.172422 3.309983 10 H 3.352189 3.309739 2.172428 1.107188 2.166709 11 H 3.363148 3.853472 3.518238 2.184623 1.104666 12 H 2.142177 3.462910 3.901864 3.359807 2.222478 13 H 2.831223 2.882688 2.951181 2.182108 1.110922 14 H 3.861366 3.328903 2.182807 1.104666 2.174662 15 H 3.439846 2.174648 1.104668 2.182804 3.328623 16 H 2.141836 1.110925 2.182099 2.951427 2.882776 6 7 8 9 10 6 C 0.000000 7 H 2.142175 0.000000 8 H 3.363151 2.419794 0.000000 9 H 3.352666 3.498388 2.425374 0.000000 10 H 2.864362 4.244650 4.129832 2.265593 0.000000 11 H 2.169697 4.294508 4.932105 4.130182 2.425529 12 H 1.082623 2.552129 4.294510 4.245234 3.498024 13 H 2.141861 3.845218 3.970286 3.905210 3.073996 14 H 3.439845 4.914378 4.235301 2.886461 1.767723 15 H 3.861290 4.276111 2.569152 1.767721 2.886708 16 H 2.831225 2.872314 1.770262 3.073946 3.905244 11 12 13 14 15 11 H 0.000000 12 H 2.419809 0.000000 13 H 1.770263 2.872376 0.000000 14 H 2.569001 4.276027 2.435940 0.000000 15 H 4.235056 4.914336 3.437581 2.298528 0.000000 16 H 3.970359 3.845191 2.560698 3.438220 2.435744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537204 4.6108833 2.6477853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652365513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115105278365E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-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 0.000468814 -0.000069148 0.000959578 2 6 -0.000093019 -0.001209308 -0.001582401 3 6 -0.000330080 -0.000038237 0.000743550 4 6 -0.000331042 0.000039752 0.000744682 5 6 -0.000089638 0.001209426 -0.001582796 6 6 0.000468188 0.000067242 0.000958110 7 1 0.000090916 0.000069797 0.000268728 8 1 -0.000031224 0.000160849 -0.000395100 9 1 -0.000185082 0.000036744 0.000150317 10 1 -0.000185485 -0.000036054 0.000150587 11 1 -0.000031648 -0.000160613 -0.000395101 12 1 0.000090698 -0.000069998 0.000268360 13 1 -0.000004756 0.000418101 -0.000293846 14 1 0.000084711 -0.000031296 0.000149773 15 1 0.000084743 0.000030914 0.000149508 16 1 -0.000006095 -0.000418171 -0.000293949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582796 RMS 0.000516471 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 = 0.045022237 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94889 # 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 1.250231 -0.671011 -0.272544 2 6 0 0.090139 -1.390960 0.353812 3 6 0 -1.243583 -0.769044 -0.104637 4 6 0 -1.241333 0.772566 -0.104884 5 6 0 0.094064 1.390693 0.353805 6 6 0 1.252143 0.667479 -0.272516 7 1 0 2.038033 -1.275606 -0.705032 8 1 0 0.105731 -2.470071 0.115719 9 1 0 -1.468155 -1.128756 -1.127568 10 1 0 -1.464495 1.132612 -1.128008 11 1 0 0.112743 2.469771 0.115797 12 1 0 2.041669 1.269842 -0.704972 13 1 0 0.177640 1.318089 1.459297 14 1 0 -2.057619 1.150328 0.537016 15 1 0 -2.060753 -1.144211 0.537663 16 1 0 0.174054 -1.318685 1.459302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501382 1.541354 0.000000 4 C 2.884427 2.581486 1.541613 0.000000 5 C 2.445334 2.781656 2.581460 1.541350 0.000000 6 C 1.338492 2.445345 2.884516 2.501313 1.502153 7 H 1.083149 2.220079 3.374328 3.912727 3.465443 8 H 2.167312 1.105174 2.182360 3.518230 3.868115 9 H 2.886212 2.165992 1.107345 2.170796 3.314003 10 H 3.369661 3.313774 2.170803 1.107346 2.165983 11 H 3.362916 3.868127 3.518258 2.182367 1.105173 12 H 2.140159 3.465453 3.912843 3.374239 2.220085 13 H 2.847146 2.927234 2.970167 2.181224 1.111021 14 H 3.861934 3.332352 2.181367 1.105017 2.172805 15 H 3.441361 2.172792 1.105018 2.181364 3.332083 16 H 2.139376 1.111024 2.181217 2.970410 2.927329 6 7 8 9 10 6 C 0.000000 7 H 2.140157 0.000000 8 H 3.362916 2.415403 0.000000 9 H 3.370103 3.534609 2.412883 0.000000 10 H 2.885886 4.271548 4.122110 2.261371 0.000000 11 H 2.167320 4.290495 4.939846 4.122450 2.413032 12 H 1.083148 2.545450 4.290494 4.272086 3.534257 13 H 2.139399 3.856505 4.020015 3.922698 3.070041 14 H 3.441367 4.919573 4.238497 2.883146 1.767601 15 H 3.861851 4.285044 2.574799 1.767599 2.883385 16 H 2.847160 2.856680 1.770755 3.069987 3.922738 11 12 13 14 15 11 H 0.000000 12 H 2.415418 0.000000 13 H 1.770756 2.856745 0.000000 14 H 2.574651 4.284971 2.423866 0.000000 15 H 4.238268 4.919518 3.452930 2.294541 0.000000 16 H 4.020095 3.856494 2.636776 3.453549 2.423679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416886 4.6071140 2.6284051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491395110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146036787467E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290456 -0.000077885 0.000666698 2 6 -0.000050983 -0.000808227 -0.001062251 3 6 -0.000199704 -0.000050058 0.000507207 4 6 -0.000200142 0.000050881 0.000507950 5 6 -0.000048699 0.000808352 -0.001062531 6 6 0.000290346 0.000076753 0.000665954 7 1 0.000031785 0.000056920 0.000197148 8 1 -0.000019502 0.000186961 -0.000253166 9 1 -0.000117929 0.000028954 0.000126487 10 1 -0.000118193 -0.000028540 0.000126715 11 1 -0.000020033 -0.000186835 -0.000253200 12 1 0.000031656 -0.000056964 0.000196952 13 1 -0.000009004 0.000290526 -0.000272673 14 1 0.000074952 -0.000024518 0.000090789 15 1 0.000074925 0.000024187 0.000090639 16 1 -0.000009931 -0.000290506 -0.000272718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062531 RMS 0.000351516 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 = 0.066008955 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21021 # 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 1.254079 -0.670853 -0.264732 2 6 0 0.089168 -1.399885 0.340292 3 6 0 -1.246312 -0.768854 -0.098514 4 6 0 -1.244068 0.772385 -0.098753 5 6 0 0.093120 1.399620 0.340282 6 6 0 1.255988 0.667308 -0.264712 7 1 0 2.052834 -1.272419 -0.682387 8 1 0 0.102831 -2.472866 0.073780 9 1 0 -1.487414 -1.126662 -1.118518 10 1 0 -1.483784 1.130587 -1.118946 11 1 0 0.109855 2.472578 0.073855 12 1 0 2.056453 1.266609 -0.682344 13 1 0 0.178297 1.356425 1.447303 14 1 0 -2.052707 1.148366 0.554343 15 1 0 -2.055832 -1.142273 0.554962 16 1 0 0.174592 -1.357024 1.447309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.507826 1.540863 0.000000 4 C 2.889849 2.586317 1.541241 0.000000 5 C 2.449638 2.799507 2.586291 1.540859 0.000000 6 C 1.338163 2.449650 2.889929 2.507761 1.501519 7 H 1.083663 2.217680 3.388045 3.923190 3.467870 8 H 2.164997 1.105669 2.180259 3.517892 3.881658 9 H 2.907317 2.165268 1.107503 2.169221 3.317874 10 H 3.386851 3.317656 2.169228 1.107505 2.165260 11 H 3.362298 3.881672 3.517923 2.180265 1.105668 12 H 2.138215 3.467879 3.923293 3.387961 2.217686 13 H 2.863255 2.971642 2.989293 2.180484 1.111133 14 H 3.862030 3.335720 2.179960 1.105346 2.171065 15 H 3.442331 2.171053 1.105348 2.179958 3.335461 16 H 2.137103 1.111135 2.180478 2.989530 2.971739 6 7 8 9 10 6 C 0.000000 7 H 2.138213 0.000000 8 H 3.362297 2.411509 0.000000 9 H 3.387265 3.569987 2.400566 0.000000 10 H 2.907007 4.297986 4.113979 2.257252 0.000000 11 H 2.165005 4.286265 4.945449 4.114310 2.400708 12 H 1.083662 2.539031 4.286262 4.298487 3.569650 13 H 2.137123 3.867853 4.068873 3.940019 3.065803 14 H 3.442343 4.923938 4.241533 2.879891 1.767452 15 H 3.861942 4.292913 2.581054 1.767449 2.880121 16 H 2.863277 2.840872 1.771111 3.065746 3.940062 11 12 13 14 15 11 H 0.000000 12 H 2.411522 0.000000 13 H 1.771112 2.840939 0.000000 14 H 2.580907 4.292851 2.412062 0.000000 15 H 4.241321 4.923873 3.468586 2.290640 0.000000 16 H 4.068958 3.867852 2.713452 3.469182 2.411885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296643 4.6038783 2.6098746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376943244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165848302274E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135039 -0.000085903 0.000406064 2 6 -0.000014396 -0.000482666 -0.000597386 3 6 -0.000086664 -0.000060381 0.000298304 4 6 -0.000086766 0.000060767 0.000298650 5 6 -0.000013070 0.000482708 -0.000597521 6 6 0.000135160 0.000085366 0.000405752 7 1 -0.000016691 0.000045954 0.000131047 8 1 -0.000009626 0.000206421 -0.000126949 9 1 -0.000058675 0.000022395 0.000102761 10 1 -0.000058825 -0.000022205 0.000102931 11 1 -0.000010224 -0.000206379 -0.000126979 12 1 -0.000016778 -0.000045870 0.000130957 13 1 -0.000012664 0.000177305 -0.000252963 14 1 0.000063725 -0.000018578 0.000039174 15 1 0.000063679 0.000018318 0.000039129 16 1 -0.000013225 -0.000177251 -0.000252971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597521 RMS 0.000211657 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 = 0.109141153 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47154 # 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 1.257690 -0.670697 -0.256833 2 6 0 0.088221 -1.408614 0.326717 3 6 0 -1.248829 -0.768683 -0.092365 4 6 0 -1.246590 0.772222 -0.092598 5 6 0 0.092198 1.408352 0.326705 6 6 0 1.259596 0.667140 -0.256818 7 1 0 2.066916 -1.269328 -0.659593 8 1 0 0.100055 -2.474612 0.031629 9 1 0 -1.506373 -1.124605 -1.109179 10 1 0 -1.502763 1.128592 -1.109604 11 1 0 0.107087 2.474335 0.031704 12 1 0 2.070521 1.263477 -0.659560 13 1 0 0.178867 1.395132 1.434486 14 1 0 -2.047416 1.146441 0.571563 15 1 0 -2.050530 -1.140369 0.572166 16 1 0 0.175046 -1.395734 1.434492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513819 1.540404 0.000000 4 C 2.894892 2.591059 1.540906 0.000000 5 C 2.453840 2.816969 2.591034 1.540400 0.000000 6 C 1.337838 2.453851 2.894966 2.513758 1.500904 7 H 1.084169 2.215274 3.400964 3.933030 3.470197 8 H 2.162739 1.106151 2.178316 3.517217 3.894168 9 H 2.927895 2.164529 1.107665 2.167689 3.321606 10 H 3.403639 3.321394 2.167697 1.107666 2.164521 11 H 3.361304 3.894185 3.517252 2.178321 1.106149 12 H 2.136331 3.470206 3.933125 3.400883 2.215281 13 H 2.879595 3.016017 3.008601 2.179893 1.111245 14 H 3.861600 3.339042 2.178587 1.105655 2.169448 15 H 3.442695 2.169437 1.105656 2.178585 3.338789 16 H 2.135036 1.111247 2.179887 3.008835 3.016116 6 7 8 9 10 6 C 0.000000 7 H 2.136329 0.000000 8 H 3.361301 2.408119 0.000000 9 H 3.404035 3.604367 2.388425 0.000000 10 H 2.927594 4.323787 4.105426 2.253201 0.000000 11 H 2.162747 4.281802 4.948952 4.105757 2.388561 12 H 1.084167 2.532808 4.281797 4.324265 3.604038 13 H 2.135054 3.879335 4.116933 3.957189 3.061261 14 H 3.442713 4.927414 4.244430 2.876678 1.767282 15 H 3.861507 4.299677 2.587934 1.767279 2.876905 16 H 2.879623 2.824949 1.771334 3.061200 3.957233 11 12 13 14 15 11 H 0.000000 12 H 2.408131 0.000000 13 H 1.771336 2.825017 0.000000 14 H 2.587785 4.299624 2.400588 0.000000 15 H 4.244230 4.927341 3.484619 2.286812 0.000000 16 H 4.117022 3.879341 2.790868 3.485203 2.400418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174370 4.6014134 2.5922007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309672400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175960588615E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000011130 -0.000093042 0.000175797 2 6 0.000016180 -0.000211636 -0.000190473 3 6 0.000001347 -0.000068581 0.000115906 4 6 0.000001492 0.000068631 0.000115874 5 6 0.000016721 0.000211556 -0.000190471 6 6 0.000011373 0.000092957 0.000175750 7 1 -0.000055073 0.000036537 0.000072281 8 1 -0.000001486 0.000219736 -0.000015173 9 1 -0.000008366 0.000016742 0.000080560 10 1 -0.000008426 -0.000016725 0.000080623 11 1 -0.000002123 -0.000219707 -0.000015186 12 1 -0.000055140 -0.000036349 0.000072251 13 1 -0.000015741 0.000075349 -0.000233863 14 1 0.000052053 -0.000013506 -0.000005000 15 1 0.000052043 0.000013334 -0.000004981 16 1 -0.000015984 -0.000075295 -0.000233894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233894 RMS 0.000105597 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 = 0.227902774 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73289 # 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 1.230953 -0.713072 -0.278578 2 6 0 0.368215 -1.415599 0.518464 3 6 0 -1.500343 -0.681566 -0.256081 4 6 0 -1.498269 0.685610 -0.256485 5 6 0 0.372335 1.414647 0.518531 6 6 0 1.233126 0.709703 -0.278438 7 1 0 1.812677 -1.222670 -1.046687 8 1 0 0.240929 -2.484156 0.408526 9 1 0 -1.311254 -1.244341 -1.162674 10 1 0 -1.307280 1.247270 -1.163360 11 1 0 0.248238 2.483597 0.408830 12 1 0 1.816629 1.217699 -1.046259 13 1 0 0.025000 1.036167 1.475228 14 1 0 -1.998276 1.252706 0.519123 15 1 0 -2.002254 -1.246615 0.519794 16 1 0 0.022573 -1.036351 1.475481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368626 0.000000 3 C 2.731570 2.151797 0.000000 4 C 3.066832 2.915371 1.367178 0.000000 5 C 2.428950 2.830249 2.915657 2.152047 0.000000 6 C 1.422777 2.428998 3.067243 2.731589 1.368600 7 H 1.089992 2.138548 3.448761 3.902348 3.388205 8 H 2.142195 1.081713 2.592886 3.676203 3.902568 9 H 2.743481 2.382472 1.083688 2.140295 3.568072 10 H 3.326922 3.567448 2.140289 1.083679 2.382830 11 H 3.414228 3.902581 3.676670 2.593393 1.081706 12 H 2.158756 3.388291 3.903062 3.448972 2.138537 13 H 2.754995 2.654120 2.876580 2.332825 1.085890 14 H 3.863746 3.566529 2.142496 1.083131 2.376136 15 H 3.372787 2.376485 1.083132 2.142452 3.566649 16 H 2.154395 1.085900 2.333120 2.877120 2.654332 6 7 8 9 10 6 C 0.000000 7 H 2.158739 0.000000 8 H 3.414251 2.485837 0.000000 9 H 3.327767 3.126159 2.532802 0.000000 10 H 2.743306 3.980999 4.334896 2.491614 0.000000 11 H 2.142205 4.278132 4.967759 4.335800 2.533757 12 H 1.089993 2.440372 4.278196 3.982317 3.126243 13 H 2.154411 3.828601 3.684719 3.734276 2.963390 14 H 3.372375 4.806517 4.357799 3.087990 1.818860 15 H 3.864199 4.124092 2.564325 1.818841 3.087953 16 H 2.755064 3.098471 1.811688 2.963480 3.734557 11 12 13 14 15 11 H 0.000000 12 H 2.485887 0.000000 13 H 1.811654 3.098513 0.000000 14 H 2.563997 4.123730 2.248260 0.000000 15 H 4.357924 4.807206 3.199017 2.499324 0.000000 16 H 3.684929 3.828649 2.072520 3.199724 2.248882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834266 3.8274179 2.4373366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257962478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000874 0.000000 -0.002916 Rot= 0.999999 0.000002 0.001452 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875706795 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182207 -0.002614452 0.000643184 2 6 0.010119606 -0.003804714 0.003805283 3 6 -0.010444399 0.002481086 -0.004172755 4 6 -0.010449230 -0.002442528 -0.004165269 5 6 0.010114882 0.003776469 0.003810840 6 6 -0.000171959 0.002605425 0.000639579 7 1 -0.000228886 0.000160888 -0.000287939 8 1 0.000423251 -0.000211049 0.000279000 9 1 0.000349530 -0.000021897 0.000289410 10 1 0.000351974 0.000024202 0.000290749 11 1 0.000423201 0.000209144 0.000274074 12 1 -0.000231209 -0.000160973 -0.000289871 13 1 -0.000473310 -0.000058653 -0.000602233 14 1 0.000435616 0.000017099 0.000046117 15 1 0.000452286 -0.000023217 0.000055003 16 1 -0.000489147 0.000063169 -0.000615171 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449230 RMS 0.003369821 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 = 0.000022108 at pt 20 Maximum DWI gradient std dev = 0.032282035 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230367 -0.717738 -0.277191 2 6 0 0.385390 -1.421695 0.524194 3 6 0 -1.517648 -0.676479 -0.262971 4 6 0 -1.515592 0.680588 -0.263362 5 6 0 0.389509 1.420687 0.524271 6 6 0 1.232544 0.714357 -0.277057 7 1 0 1.808946 -1.220103 -1.052641 8 1 0 0.250305 -2.488920 0.414214 9 1 0 -1.304685 -1.246406 -1.159523 10 1 0 -1.300688 1.249356 -1.160182 11 1 0 0.257582 2.488318 0.414439 12 1 0 1.812829 1.215125 -1.052265 13 1 0 0.015103 1.034294 1.467135 14 1 0 -1.991925 1.254735 0.521599 15 1 0 -1.995697 -1.248705 0.522361 16 1 0 0.012450 -1.034370 1.467266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360793 0.000000 3 C 2.748362 2.190098 0.000000 4 C 3.081526 2.941695 1.357069 0.000000 5 C 2.433567 2.842385 2.941955 2.190324 0.000000 6 C 1.432097 2.433597 3.081911 2.748377 1.360785 7 H 1.090159 2.133907 3.461984 3.910005 3.387510 8 H 2.139077 1.081348 2.620912 3.690974 3.913633 9 H 2.735779 2.392066 1.083501 2.135625 3.580341 10 H 3.324962 3.579733 2.135626 1.083497 2.392384 11 H 3.421032 3.913640 3.691377 2.621344 1.081343 12 H 2.162398 3.387569 3.910656 3.462150 2.133908 13 H 2.754842 2.656714 2.875645 2.337254 1.085574 14 H 3.861591 3.579792 2.137774 1.082914 2.387211 15 H 3.365813 2.387363 1.082922 2.137764 3.579785 16 H 2.150978 1.085583 2.337308 2.875947 2.656825 6 7 8 9 10 6 C 0.000000 7 H 2.162384 0.000000 8 H 3.421058 2.488157 0.000000 9 H 3.325788 3.115576 2.537417 0.000000 10 H 2.735580 3.972356 4.342696 2.495765 0.000000 11 H 2.139078 4.279186 4.977243 4.343523 2.538240 12 H 1.090159 2.435231 4.279252 3.973605 3.115575 13 H 2.150983 3.827459 3.684698 3.720586 2.946244 14 H 3.365570 4.801008 4.365098 3.090983 1.818303 15 H 3.861893 4.117858 2.567947 1.818306 3.091002 16 H 2.754875 3.100294 1.811411 2.946154 3.720648 11 12 13 14 15 11 H 0.000000 12 H 2.488179 0.000000 13 H 1.811395 3.100306 0.000000 14 H 2.567780 4.117617 2.229528 0.000000 15 H 4.365117 4.801539 3.185592 2.503443 0.000000 16 H 3.684815 3.827483 2.068665 3.186190 2.229673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607006 3.7812217 2.4149442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312806479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000351 0.000000 -0.000119 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540925467 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.000036099 -0.003470600 0.000851512 2 6 0.015321771 -0.005916453 0.005798956 3 6 -0.016024414 0.003399723 -0.006370625 4 6 -0.016031807 -0.003348618 -0.006367757 5 6 0.015331541 0.005869560 0.005798693 6 6 -0.000033484 0.003466795 0.000848841 7 1 -0.000275668 0.000219071 -0.000430045 8 1 0.000833411 -0.000404416 0.000505830 9 1 0.000378302 -0.000085440 0.000284004 10 1 0.000377460 0.000084919 0.000284566 11 1 0.000833138 0.000401579 0.000504055 12 1 -0.000278555 -0.000218741 -0.000431596 13 1 -0.000628218 -0.000048478 -0.000715430 14 1 0.000430438 0.000088343 0.000080010 15 1 0.000433527 -0.000088623 0.000079144 16 1 -0.000631342 0.000051379 -0.000720158 ------------------------------------------------------------------- Cartesian Forces: Max 0.016031807 RMS 0.005113859 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020671449 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230348 -0.721519 -0.276226 2 6 0 0.402346 -1.428208 0.530434 3 6 0 -1.535366 -0.672627 -0.269996 4 6 0 -1.533319 0.676793 -0.270384 5 6 0 0.406476 1.427148 0.530513 6 6 0 1.232528 0.718134 -0.276095 7 1 0 1.805943 -1.217527 -1.058233 8 1 0 0.262586 -2.494569 0.421298 9 1 0 -1.300684 -1.248194 -1.157277 10 1 0 -1.296699 1.251139 -1.157935 11 1 0 0.269866 2.493927 0.421509 12 1 0 1.809796 1.212554 -1.057875 13 1 0 0.007314 1.033690 1.459908 14 1 0 -1.988121 1.256537 0.522949 15 1 0 -1.991883 -1.250515 0.523709 16 1 0 0.004628 -1.033726 1.460017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.766153 2.228525 0.000000 4 C 3.097283 2.969703 1.349422 0.000000 5 C 2.438517 2.855360 2.969953 2.228738 0.000000 6 C 1.439655 2.438540 3.097659 2.766162 1.354873 7 H 1.090353 2.130336 3.476000 3.919161 3.387762 8 H 2.137010 1.081004 2.651413 3.709614 3.925876 9 H 2.731257 2.404389 1.083337 2.132199 3.594508 10 H 3.324870 3.593918 2.132199 1.083333 2.404712 11 H 3.427601 3.925884 3.710001 2.651824 1.081000 12 H 2.165034 3.387811 3.919792 3.476147 2.130337 13 H 2.755127 2.660998 2.878185 2.344106 1.085317 14 H 3.861337 3.594752 2.134343 1.082739 2.400679 15 H 3.361920 2.400824 1.082742 2.134334 3.594726 16 H 2.148116 1.085320 2.344124 2.878444 2.661083 6 7 8 9 10 6 C 0.000000 7 H 2.165023 0.000000 8 H 3.427624 2.490342 0.000000 9 H 3.325672 3.108357 2.547384 0.000000 10 H 2.731067 3.966187 4.353812 2.499337 0.000000 11 H 2.137010 4.280661 4.988502 4.354615 2.548193 12 H 1.090353 2.430084 4.280722 3.967399 3.108345 13 H 2.148122 3.826757 3.686799 3.710459 2.932717 14 H 3.361686 4.797504 4.375707 3.093445 1.817543 15 H 3.861618 4.114257 2.576973 1.817546 3.093458 16 H 2.755148 3.101629 1.810951 2.932586 3.710489 11 12 13 14 15 11 H 0.000000 12 H 2.490357 0.000000 13 H 1.810939 3.101638 0.000000 14 H 2.576807 4.114014 2.215697 0.000000 15 H 4.375706 4.798008 3.176610 2.507055 0.000000 16 H 3.686894 3.826772 2.067418 3.177176 2.215790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353075 3.7315663 2.3907509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4973926523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577135148 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-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=9.73D-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 0.000418249 -0.003233312 0.000645498 2 6 0.017283360 -0.007030235 0.006931262 3 6 -0.018580761 0.002872967 -0.007359890 4 6 -0.018585569 -0.002814757 -0.007356588 5 6 0.017294406 0.006977547 0.006932121 6 6 0.000420459 0.003228953 0.000642230 7 1 -0.000229000 0.000234656 -0.000447950 8 1 0.001225805 -0.000540973 0.000697696 9 1 0.000178482 -0.000094392 0.000199338 10 1 0.000177428 0.000094504 0.000199199 11 1 0.001226490 0.000537158 0.000696750 12 1 -0.000231401 -0.000234260 -0.000449270 13 1 -0.000501098 0.000058573 -0.000661534 14 1 0.000203209 0.000098798 -0.000002803 15 1 0.000203609 -0.000099338 -0.000002912 16 1 -0.000503667 -0.000055890 -0.000663146 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585569 RMS 0.005838168 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 = 0.000010735 at pt 45 Maximum DWI gradient std dev = 0.011140965 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230812 -0.724514 -0.275609 2 6 0 0.419039 -1.434976 0.537037 3 6 0 -1.553358 -0.669865 -0.277104 4 6 0 -1.551314 0.674086 -0.277488 5 6 0 0.423180 1.433866 0.537116 6 6 0 1.232995 0.721126 -0.275481 7 1 0 1.803843 -1.215035 -1.063238 8 1 0 0.278081 -2.501044 0.429785 9 1 0 -1.299724 -1.249692 -1.156130 10 1 0 -1.295750 1.252639 -1.156790 11 1 0 0.285372 2.500355 0.429987 12 1 0 1.807672 1.210066 -1.062893 13 1 0 0.002214 1.034596 1.454008 14 1 0 -1.987468 1.258066 0.522906 15 1 0 -1.991233 -1.252045 0.523664 16 1 0 -0.000498 -1.034605 1.454106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350601 0.000000 3 C 2.784707 2.266841 0.000000 4 C 3.113891 2.998982 1.343953 0.000000 5 C 2.443644 2.868845 2.999222 2.267040 0.000000 6 C 1.445642 2.443662 3.114260 2.784707 1.350598 7 H 1.090566 2.127659 3.490847 3.929792 3.388811 8 H 2.135728 1.080682 2.684600 3.732074 3.939047 9 H 2.730338 2.419771 1.083152 2.129843 3.610673 10 H 3.327031 3.610101 2.129843 1.083148 2.420099 11 H 3.433876 3.939055 3.732452 2.684994 1.080679 12 H 2.166838 3.388853 3.930410 3.490977 2.127660 13 H 2.755993 2.667090 2.884742 2.354038 1.085043 14 H 3.863364 3.611642 2.131991 1.082540 2.417092 15 H 3.361354 2.417241 1.082542 2.131984 3.611604 16 H 2.145739 1.085046 2.354038 2.884975 2.667156 6 7 8 9 10 6 C 0.000000 7 H 2.166828 0.000000 8 H 3.433896 2.492165 0.000000 9 H 3.327811 3.105150 2.563294 0.000000 10 H 2.730158 3.963035 4.368558 2.502334 0.000000 11 H 2.135727 4.282475 5.001404 4.369342 2.564099 12 H 1.090566 2.425104 4.282531 3.964216 3.105133 13 H 2.145744 3.826648 3.691326 3.704840 2.923785 14 H 3.361118 4.796470 4.390022 3.095320 1.816559 15 H 3.863636 4.113664 2.592026 1.816563 3.095330 16 H 2.756006 3.102454 1.810327 2.923626 3.704854 11 12 13 14 15 11 H 0.000000 12 H 2.492175 0.000000 13 H 1.810317 3.102461 0.000000 14 H 2.591856 4.113411 2.208104 0.000000 15 H 4.390012 4.796961 3.173027 2.510114 0.000000 16 H 3.691407 3.826658 2.069203 3.173567 2.208173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079461 3.6790553 2.3650953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2270238329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000402 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103394555388 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 0.000806660 -0.002655839 0.000423485 2 6 0.017512103 -0.007313935 0.007300106 3 6 -0.019257662 0.002117297 -0.007597242 4 6 -0.019259733 -0.002057984 -0.007594894 5 6 0.017524316 0.007260846 0.007300213 6 6 0.000807497 0.002651269 0.000420210 7 1 -0.000154591 0.000227878 -0.000407783 8 1 0.001537802 -0.000618031 0.000828078 9 1 -0.000077705 -0.000086916 0.000088006 10 1 -0.000078787 0.000087628 0.000087700 11 1 0.001538983 0.000613381 0.000827596 12 1 -0.000156680 -0.000227612 -0.000408879 13 1 -0.000291354 0.000182511 -0.000526902 14 1 -0.000078528 0.000093657 -0.000105721 15 1 -0.000079036 -0.000093286 -0.000106088 16 1 -0.000293285 -0.000180864 -0.000527885 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259733 RMS 0.005979940 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007652712 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # 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 1.231628 -0.726876 -0.275211 2 6 0 0.435456 -1.441780 0.543802 3 6 0 -1.571466 -0.667891 -0.284225 4 6 0 -1.569424 0.672169 -0.284608 5 6 0 0.439608 1.440620 0.543882 6 6 0 1.233812 0.723483 -0.275087 7 1 0 1.802569 -1.212641 -1.067615 8 1 0 0.296576 -2.508120 0.439429 9 1 0 -1.301634 -1.250936 -1.156043 10 1 0 -1.297670 1.253893 -1.156706 11 1 0 0.303882 2.507375 0.439627 12 1 0 1.806376 1.207674 -1.067282 13 1 0 -0.000381 1.036927 1.449503 14 1 0 -1.989805 1.259365 0.521581 15 1 0 -1.993578 -1.253335 0.522334 16 1 0 -0.003113 -1.036920 1.449594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347502 0.000000 3 C 2.803729 2.304836 0.000000 4 C 3.131024 3.028959 1.340062 0.000000 5 C 2.448724 2.882404 3.029191 2.305022 0.000000 6 C 1.450360 2.448737 3.131387 2.803722 1.347500 7 H 1.090800 2.125599 3.506360 3.941567 3.390336 8 H 2.134916 1.080399 2.720239 3.757715 3.952710 9 H 2.732750 2.437905 1.082967 2.128248 3.628518 10 H 3.331341 3.627962 2.128248 1.082963 2.438238 11 H 3.439780 3.952720 3.758086 2.720621 1.080397 12 H 2.167993 3.390372 3.942174 3.506476 2.125599 13 H 2.757442 2.674741 2.894914 2.366873 1.084762 14 H 3.867513 3.630230 2.130410 1.082339 2.436267 15 H 3.363807 2.436428 1.082341 2.130405 3.630186 16 H 2.143751 1.084764 2.366864 2.895130 2.674794 6 7 8 9 10 6 C 0.000000 7 H 2.167985 0.000000 8 H 3.439796 2.493484 0.000000 9 H 3.332101 3.105699 2.584631 0.000000 10 H 2.732579 3.962728 4.386572 2.504832 0.000000 11 H 2.134914 4.284432 5.015501 4.387339 2.585434 12 H 1.090800 2.420317 4.284483 3.963882 3.105678 13 H 2.143756 3.827149 3.698080 3.703572 2.919309 14 H 3.363562 4.797755 4.407747 3.096709 1.815414 15 H 3.867781 4.115863 2.612693 1.815418 3.096717 16 H 2.757449 3.102855 1.809607 2.919128 3.703581 11 12 13 14 15 11 H 0.000000 12 H 2.493489 0.000000 13 H 1.809598 3.102860 0.000000 14 H 2.612517 4.115598 2.206428 0.000000 15 H 4.407733 4.798239 3.174551 2.512703 0.000000 16 H 3.698150 3.827156 2.073849 3.175072 2.206490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797883 3.6247625 2.3385655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9300264760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100214490076 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-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 0.001063318 -0.002059435 0.000277014 2 6 0.016859525 -0.007068033 0.007169691 3 6 -0.018867957 0.001475696 -0.007406371 4 6 -0.018868276 -0.001418166 -0.007404670 5 6 0.016871770 0.007017125 0.007169424 6 6 0.001062991 0.002054781 0.000273811 7 1 -0.000082050 0.000211575 -0.000345577 8 1 0.001749936 -0.000641611 0.000895740 9 1 -0.000309232 -0.000073642 -0.000014547 10 1 -0.000310190 0.000074917 -0.000014915 11 1 0.001751323 0.000636368 0.000895531 12 1 -0.000083868 -0.000211472 -0.000346504 13 1 -0.000085981 0.000289968 -0.000376904 14 1 -0.000331397 0.000082433 -0.000196905 15 1 -0.000332251 -0.000081317 -0.000197302 16 1 -0.000087661 -0.000289185 -0.000377516 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868276 RMS 0.005805057 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= -0.0001471485 Current lowest Hessian eigenvalue = 0.0000208988 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005488881 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232703 -0.728737 -0.274933 2 6 0 0.451610 -1.448467 0.550594 3 6 0 -1.589597 -0.666467 -0.291316 4 6 0 -1.587556 0.670799 -0.291697 5 6 0 0.455773 1.447258 0.550674 6 6 0 1.234885 0.725339 -0.274811 7 1 0 1.802011 -1.210340 -1.071388 8 1 0 0.317710 -2.515563 0.449943 9 1 0 -1.306075 -1.251967 -1.156905 10 1 0 -1.302121 1.254940 -1.157572 11 1 0 0.325033 2.514755 0.450141 12 1 0 1.805798 1.205373 -1.071065 13 1 0 -0.000792 1.040517 1.446324 14 1 0 -1.994810 1.260474 0.519144 15 1 0 -1.998595 -1.254428 0.519893 16 1 0 -0.003542 -1.040504 1.446410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345218 0.000000 3 C 2.823034 2.342406 0.000000 4 C 3.148467 3.059239 1.337267 0.000000 5 C 2.453610 2.895728 3.059464 2.342579 0.000000 6 C 1.454078 2.453620 3.148825 2.823019 1.345217 7 H 1.091052 2.123938 3.522402 3.954208 3.392089 8 H 2.134339 1.080164 2.757979 3.785892 3.966505 9 H 2.738071 2.458378 1.082792 2.127168 3.647705 10 H 3.337568 3.647165 2.127168 1.082789 2.458716 11 H 3.445263 3.966515 3.786257 2.758350 1.080162 12 H 2.168651 3.392119 3.954807 3.522504 2.123938 13 H 2.759437 2.683662 2.908176 2.382274 1.084472 14 H 3.873546 3.650250 2.129353 1.082144 2.457894 15 H 3.368884 2.458068 1.082145 2.129349 3.650203 16 H 2.142083 1.084474 2.382261 2.908381 2.683706 6 7 8 9 10 6 C 0.000000 7 H 2.168644 0.000000 8 H 3.445276 2.494234 0.000000 9 H 3.338309 3.109540 2.610616 0.000000 10 H 2.737909 3.964929 4.407341 2.506910 0.000000 11 H 2.134338 4.286356 5.030324 4.408095 2.611418 12 H 1.091052 2.415716 4.286402 3.966061 3.109518 13 H 2.142088 3.828228 3.706741 3.706217 2.918854 14 H 3.368630 4.801100 4.428431 3.097718 1.814173 15 H 3.873813 4.120524 2.638300 1.814178 3.097723 16 H 2.759440 3.102929 1.808853 2.918657 3.706224 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 1.808845 3.102933 0.000000 14 H 2.638116 4.120246 2.210012 0.000000 15 H 4.428414 4.801580 3.180608 2.514905 0.000000 16 H 3.706802 3.828232 2.081023 3.181112 2.210076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517005 3.5695108 2.3115987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149573835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000435 0.000000 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971543587830E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-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 0.001209697 -0.001551956 0.000206373 2 6 0.015782913 -0.006528752 0.006752916 3 6 -0.017907293 0.001011914 -0.006985612 4 6 -0.017906719 -0.000957706 -0.006984384 5 6 0.015794548 0.006481264 0.006752485 6 6 0.001208563 0.001547360 0.000203314 7 1 -0.000022881 0.000192168 -0.000281254 8 1 0.001862985 -0.000623816 0.000909488 9 1 -0.000483928 -0.000059751 -0.000094954 10 1 -0.000484724 0.000061442 -0.000095328 11 1 0.001864387 0.000618246 0.000909438 12 1 -0.000024466 -0.000192207 -0.000282050 13 1 0.000079202 0.000367286 -0.000241903 14 1 -0.000524495 0.000070138 -0.000262934 15 1 -0.000525434 -0.000068462 -0.000263298 16 1 0.000077646 -0.000367168 -0.000242297 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907293 RMS 0.005466280 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116821 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 1.233979 -0.730208 -0.274702 2 6 0 0.467526 -1.454941 0.557329 3 6 0 -1.607710 -0.665416 -0.298351 4 6 0 -1.605669 0.669804 -0.298731 5 6 0 0.471701 1.453684 0.557409 6 6 0 1.236161 0.726806 -0.274584 7 1 0 1.802047 -1.208120 -1.074620 8 1 0 0.341041 -2.523156 0.461045 9 1 0 -1.312641 -1.252821 -1.158575 10 1 0 -1.308697 1.255816 -1.159247 11 1 0 0.348380 2.522279 0.461242 12 1 0 1.805816 1.203152 -1.074307 13 1 0 0.000619 1.045162 1.444328 14 1 0 -2.002111 1.261428 0.515794 15 1 0 -2.005907 -1.255358 0.516538 16 1 0 -0.002149 -1.045149 1.444411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343490 0.000000 3 C 2.842527 2.379526 0.000000 4 C 3.166104 3.089582 1.335222 0.000000 5 C 2.458223 2.908628 3.089800 2.379687 0.000000 6 C 1.457015 2.458230 3.166457 2.842504 1.343489 7 H 1.091315 2.122529 3.538865 3.967509 3.393897 8 H 2.133853 1.079979 2.797411 3.816010 3.980153 9 H 2.745839 2.480761 1.082634 2.126425 3.667922 10 H 3.345431 3.667397 2.126426 1.082632 2.481103 11 H 3.450300 3.980164 3.816369 2.797773 1.079977 12 H 2.168927 3.393923 3.968100 3.538956 2.122528 13 H 2.761916 2.693563 2.923992 2.399856 1.084175 14 H 3.881208 3.671443 2.128641 1.081959 2.481620 15 H 3.376198 2.481808 1.081959 2.128639 3.671393 16 H 2.140690 1.084176 2.399842 2.924189 2.693598 6 7 8 9 10 6 C 0.000000 7 H 2.168922 0.000000 8 H 3.450311 2.494420 0.000000 9 H 3.346155 3.116141 2.640376 0.000000 10 H 2.745684 3.969240 4.430306 2.508641 0.000000 11 H 2.133851 4.288111 5.045441 4.431048 2.641177 12 H 1.091316 2.411275 4.288152 3.970351 3.116116 13 H 2.140695 3.829820 3.716938 3.712207 2.921863 14 H 3.375933 4.806215 4.451566 3.098440 1.812902 15 H 3.881476 4.127292 2.668062 1.812907 3.098444 16 H 2.761916 3.102774 1.808119 2.921653 3.712215 11 12 13 14 15 11 H 0.000000 12 H 2.494419 0.000000 13 H 1.808113 3.102776 0.000000 14 H 2.667870 4.127000 2.218079 0.000000 15 H 4.451547 4.806693 3.190507 2.516789 0.000000 16 H 3.716992 3.829822 2.090312 3.190999 2.218148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242599 3.5138734 2.2844898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884648932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000443 -0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942761727610E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285495 -0.001150855 0.000186819 2 6 0.014522718 -0.005855981 0.006196343 3 6 -0.016666556 0.000694473 -0.006452746 4 6 -0.016665646 -0.000644306 -0.006451876 5 6 0.014533398 0.005812437 0.006195876 6 6 0.001283895 0.001146396 0.000183961 7 1 0.000020530 0.000172511 -0.000224052 8 1 0.001889209 -0.000577568 0.000882235 9 1 -0.000597873 -0.000047121 -0.000150987 10 1 -0.000598517 0.000049067 -0.000151340 11 1 0.001890508 0.000571907 0.000882273 12 1 0.000019153 -0.000172656 -0.000224739 13 1 0.000197884 0.000412875 -0.000132890 14 1 -0.000654852 0.000058450 -0.000302713 15 1 -0.000655755 -0.000056404 -0.000303019 16 1 0.000196411 -0.000413226 -0.000133145 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666556 RMS 0.005050719 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251090 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 1.235436 -0.731373 -0.274474 2 6 0 0.483234 -1.461147 0.563963 3 6 0 -1.625798 -0.664624 -0.305317 4 6 0 -1.623756 0.669065 -0.305697 5 6 0 0.487421 1.459844 0.564042 6 6 0 1.237616 0.727966 -0.274359 7 1 0 1.802567 -1.205969 -1.077396 8 1 0 0.366104 -2.530712 0.472480 9 1 0 -1.320944 -1.253530 -1.160915 10 1 0 -1.317007 1.256551 -1.161590 11 1 0 0.373461 2.529760 0.472678 12 1 0 1.806319 1.200998 -1.077092 13 1 0 0.003526 1.050647 1.443353 14 1 0 -2.011355 1.262251 0.511716 15 1 0 -2.015163 -1.256152 0.512457 16 1 0 0.000739 -1.050640 1.443433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.862178 2.416219 0.000000 4 C 3.183894 3.119859 1.333690 0.000000 5 C 2.462533 2.920994 3.120071 2.416370 0.000000 6 C 1.459341 2.462538 3.184242 2.862149 1.342145 7 H 1.091587 2.121277 3.555678 3.981326 3.395657 8 H 2.133377 1.079841 2.838121 3.847555 3.993450 9 H 2.755631 2.504670 1.082494 2.125903 3.688910 10 H 3.354666 3.688399 2.125904 1.082492 2.505014 11 H 3.454884 3.993461 3.847909 2.838473 1.079840 12 H 2.168908 3.395679 3.981910 3.555758 2.121277 13 H 2.764801 2.704174 2.941886 2.419261 1.083874 14 H 3.890281 3.693590 2.128155 1.081789 2.507122 15 H 3.385417 2.507323 1.081788 2.128154 3.693538 16 H 2.139536 1.083875 2.419247 2.942078 2.704203 6 7 8 9 10 6 C 0.000000 7 H 2.168904 0.000000 8 H 3.454893 2.494090 0.000000 9 H 3.355374 3.124990 2.673070 0.000000 10 H 2.755481 3.975278 4.454931 2.510084 0.000000 11 H 2.133375 4.289609 5.060478 4.455662 2.673869 12 H 1.091588 2.406970 4.289645 3.976369 3.124962 13 H 2.139540 3.831845 3.728296 3.720976 2.927786 14 H 3.385142 4.812836 4.476654 3.098954 1.811658 15 H 3.890550 4.135845 2.701210 1.811662 3.098957 16 H 2.764799 3.102466 1.807445 2.927566 3.720985 11 12 13 14 15 11 H 0.000000 12 H 2.494088 0.000000 13 H 1.807439 3.102468 0.000000 14 H 2.701009 4.135541 2.229904 0.000000 15 H 4.476633 4.813313 3.203591 2.518407 0.000000 16 H 3.728344 3.831846 2.101288 3.204073 2.229981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978183 3.4582114 2.2574182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552931255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916111121515E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322295 -0.000844969 0.000195802 2 6 0.013206766 -0.005145529 0.005588643 3 6 -0.015312560 0.000479947 -0.005876109 4 6 -0.015311612 -0.000434067 -0.005875519 5 6 0.013216325 0.005106039 0.005588215 6 6 0.001320504 0.000840660 0.000193187 7 1 0.000049677 0.000153666 -0.000176984 8 1 0.001845460 -0.000514220 0.000826840 9 1 -0.000659631 -0.000036294 -0.000185432 10 1 -0.000660150 0.000038357 -0.000185750 11 1 0.001846586 0.000508704 0.000826914 12 1 0.000048481 -0.000153882 -0.000177578 13 1 0.000276405 0.000430568 -0.000050367 14 1 -0.000731372 0.000047782 -0.000320540 15 1 -0.000732182 -0.000045527 -0.000320780 16 1 0.000275008 -0.000431234 -0.000050541 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312560 RMS 0.004607625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 1.237072 -0.732299 -0.274216 2 6 0 0.498765 -1.467059 0.570477 3 6 0 -1.643875 -0.664011 -0.312214 4 6 0 -1.641832 0.668507 -0.312592 5 6 0 0.502963 1.465709 0.570555 6 6 0 1.239250 0.728887 -0.274104 7 1 0 1.803471 -1.203877 -1.079804 8 1 0 0.392448 -2.538076 0.484035 9 1 0 -1.330650 -1.254117 -1.163797 10 1 0 -1.326720 1.257168 -1.164476 11 1 0 0.399821 2.537046 0.484235 12 1 0 1.807207 1.198903 -1.079508 13 1 0 0.007678 1.056770 1.443249 14 1 0 -2.022250 1.262960 0.507065 15 1 0 -2.026070 -1.256828 0.507802 16 1 0 0.004871 -1.056773 1.443328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341072 0.000000 3 C 2.882007 2.452537 0.000000 4 C 3.201846 3.150017 1.332519 0.000000 5 C 2.466535 2.932771 3.150222 2.452677 0.000000 6 C 1.461187 2.466538 3.202191 2.881972 1.341072 7 H 1.091864 2.120130 3.572793 3.995567 3.397307 8 H 2.132878 1.079747 2.879713 3.880089 4.006244 9 H 2.767101 2.529785 1.082372 2.125527 3.710467 10 H 3.365051 3.709969 2.125527 1.082370 2.530131 11 H 3.459025 4.006255 3.880437 2.880056 1.079746 12 H 2.168661 3.397326 3.996143 3.572864 2.120129 13 H 2.768007 2.715255 2.961480 2.440207 1.083574 14 H 3.900595 3.716523 2.127817 1.081633 2.534135 15 H 3.396289 2.534347 1.081633 2.127815 3.716470 16 H 2.138588 1.083575 2.440195 2.961668 2.715280 6 7 8 9 10 6 C 0.000000 7 H 2.168657 0.000000 8 H 3.459031 2.493325 0.000000 9 H 3.365746 3.135649 2.707946 0.000000 10 H 2.766956 3.982713 4.480737 2.511288 0.000000 11 H 2.132875 4.290799 5.075127 4.481457 2.708742 12 H 1.091864 2.402783 4.290830 3.983787 3.135620 13 H 2.138592 3.834214 3.740463 3.732025 2.936155 14 H 3.396004 4.820745 4.503241 3.099317 1.810483 15 H 3.900865 4.145924 2.737041 1.810486 3.099319 16 H 2.768003 3.102063 1.806853 2.935926 3.732037 11 12 13 14 15 11 H 0.000000 12 H 2.493322 0.000000 13 H 1.806848 3.102065 0.000000 14 H 2.736831 4.145608 2.244897 0.000000 15 H 4.503218 4.821222 3.219305 2.519791 0.000000 16 H 3.740505 3.834213 2.113546 3.219778 2.244983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725790 3.4027327 2.2304836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186684110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000439 -0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891723700441E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340267 -0.000616562 0.000218025 2 6 0.011903294 -0.004449688 0.004979275 3 6 -0.013939587 0.000334227 -0.005294737 4 6 -0.013938745 -0.000292628 -0.005294377 5 6 0.011911684 0.004414186 0.004978907 6 6 0.001338460 0.000612390 0.000215690 7 1 0.000067321 0.000135909 -0.000139979 8 1 0.001749108 -0.000442841 0.000754140 9 1 -0.000681278 -0.000027327 -0.000202696 10 1 -0.000681696 0.000029405 -0.000202979 11 1 0.001750033 0.000437611 0.000754223 12 1 0.000066289 -0.000136162 -0.000140491 13 1 0.000324551 0.000425914 0.000009647 14 1 -0.000766123 0.000038243 -0.000321993 15 1 -0.000766817 -0.000035899 -0.000322176 16 1 0.000323239 -0.000426778 0.000009522 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939587 RMS 0.004164452 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 = 0.002442132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 1.238906 -0.733036 -0.273908 2 6 0 0.514145 -1.472658 0.576863 3 6 0 -1.661971 -0.663527 -0.319041 4 6 0 -1.659927 0.668077 -0.319419 5 6 0 0.518353 1.471262 0.576941 6 6 0 1.241081 0.729618 -0.273798 7 1 0 1.804679 -1.201840 -1.081927 8 1 0 0.419641 -2.545125 0.495536 9 1 0 -1.341493 -1.254602 -1.167112 10 1 0 -1.337568 1.257685 -1.167796 11 1 0 0.427029 2.544013 0.495737 12 1 0 1.808400 1.196862 -1.081638 13 1 0 0.012903 1.063342 1.443897 14 1 0 -2.034570 1.263565 0.501963 15 1 0 -2.038400 -1.257395 0.502697 16 1 0 0.010076 -1.063359 1.443974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340197 0.000000 3 C 2.902060 2.488537 0.000000 4 C 3.220004 3.180040 1.331606 0.000000 5 C 2.470236 2.943923 3.180239 2.488669 0.000000 6 C 1.462655 2.470239 3.220343 2.902020 1.340197 7 H 1.092141 2.119057 3.590186 4.010176 3.398816 8 H 2.132347 1.079690 2.921823 3.913237 4.018424 9 H 2.779983 2.555854 1.082266 2.125248 3.732436 10 H 3.376422 3.731950 2.125248 1.082265 2.556202 11 H 3.462737 4.018434 3.913579 2.922157 1.079689 12 H 2.168239 3.398832 4.010745 3.590249 2.119056 13 H 2.771445 2.726588 2.982487 2.462494 1.083278 14 H 3.912037 3.740117 2.127572 1.081495 2.562455 15 H 3.408636 2.562679 1.081494 2.127571 3.740062 16 H 2.137815 1.083279 2.462484 2.982673 2.726609 6 7 8 9 10 6 C 0.000000 7 H 2.168236 0.000000 8 H 3.462741 2.492214 0.000000 9 H 3.377103 3.147767 2.744347 0.000000 10 H 2.779842 3.991285 4.507307 2.512290 0.000000 11 H 2.132345 4.291662 5.089143 4.508016 2.745139 12 H 1.092141 2.398705 4.291689 3.992343 3.147735 13 H 2.137819 3.836834 3.753112 3.744946 2.946605 14 H 3.408342 4.829779 4.530928 3.099570 1.809403 15 H 3.912309 4.157328 2.774935 1.809406 3.099571 16 H 2.771440 3.101605 1.806352 2.946368 3.744961 11 12 13 14 15 11 H 0.000000 12 H 2.492210 0.000000 13 H 1.806348 3.101606 0.000000 14 H 2.774717 4.157001 2.262626 0.000000 15 H 4.530904 4.830255 3.237208 2.520963 0.000000 16 H 3.753150 3.836833 2.126703 3.237675 2.262721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486589 3.3475418 2.2037348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807171706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000425 -0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869621185081E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 0.001350740 -0.000448444 0.000244102 2 6 0.010648400 -0.003794196 0.004394216 3 6 -0.012600162 0.000234083 -0.004730506 4 6 -0.012599477 -0.000196611 -0.004730337 5 6 0.010655601 0.003762526 0.004393943 6 6 0.001349043 0.000444360 0.000242048 7 1 0.000076284 0.000119209 -0.000111672 8 1 0.001616025 -0.000370149 0.000672479 9 1 -0.000674262 -0.000020100 -0.000207114 10 1 -0.000674601 0.000022122 -0.000207362 11 1 0.001616743 0.000365309 0.000672558 12 1 0.000075401 -0.000119477 -0.000112113 13 1 0.000351365 0.000404517 0.000052195 14 1 -0.000770335 0.000029901 -0.000312210 15 1 -0.000770911 -0.000027558 -0.000312342 16 1 0.000350146 -0.000405492 0.000052113 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600162 RMS 0.003736207 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 = 0.002326865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 1.240968 -0.733623 -0.273534 2 6 0 0.529394 -1.477931 0.583120 3 6 0 -1.680119 -0.663139 -0.325802 4 6 0 -1.678074 0.667742 -0.326180 5 6 0 0.533612 1.476489 0.583198 6 6 0 1.243141 0.730199 -0.273428 7 1 0 1.806124 -1.199861 -1.083839 8 1 0 0.447277 -2.551760 0.506837 9 1 0 -1.353266 -1.255001 -1.170770 10 1 0 -1.349347 1.258119 -1.171458 11 1 0 0.454677 2.550565 0.507039 12 1 0 1.809830 1.194878 -1.083558 13 1 0 0.019104 1.070184 1.445211 14 1 0 -2.048148 1.264074 0.496498 15 1 0 -2.051987 -1.257863 0.497230 16 1 0 0.016257 -1.070218 1.445288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339472 0.000000 3 C 2.922405 2.524277 0.000000 4 C 3.238427 3.209931 1.330882 0.000000 5 C 2.473649 2.954423 3.210124 2.524401 0.000000 6 C 1.463825 2.473650 3.238762 2.922359 1.339472 7 H 1.092416 2.118045 3.607850 4.025125 3.400169 8 H 2.131794 1.079663 2.964117 3.946673 4.029898 9 H 2.794086 2.582681 1.082176 2.125035 3.754698 10 H 3.388663 3.754222 2.125036 1.082175 2.583029 11 H 3.466042 4.029907 3.947008 2.964441 1.079662 12 H 2.167686 3.400182 4.025688 3.607904 2.118044 13 H 2.775024 2.737971 3.004705 2.486001 1.082992 14 H 3.924542 3.764282 2.127387 1.081372 2.591934 15 H 3.422347 2.592168 1.081372 2.127385 3.764225 16 H 2.137186 1.082992 2.485993 3.004890 2.737988 6 7 8 9 10 6 C 0.000000 7 H 2.167683 0.000000 8 H 3.466045 2.490853 0.000000 9 H 3.389332 3.161067 2.781708 0.000000 10 H 2.793949 4.000793 4.534281 2.513124 0.000000 11 H 2.131792 4.292202 5.102330 4.534980 2.782494 12 H 1.092417 2.394742 4.292226 4.001836 3.161032 13 H 2.137189 3.839615 3.765946 3.759421 2.958874 14 H 3.422045 4.839820 4.559368 3.099740 1.808435 15 H 3.924815 4.169912 2.814352 1.808437 3.099740 16 H 2.775019 3.101115 1.805944 2.958631 3.759440 11 12 13 14 15 11 H 0.000000 12 H 2.490849 0.000000 13 H 1.805941 3.101117 0.000000 14 H 2.814126 4.169575 2.282801 0.000000 15 H 4.559340 4.840295 3.256975 2.521940 0.000000 16 H 3.765979 3.839613 2.140404 3.257436 2.282905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261303 3.2926784 2.1771908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428207912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000403 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849755459392E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359034 -0.000325943 0.000268459 2 6 0.009460708 -0.003190043 0.003846400 3 6 -0.011322957 0.000164400 -0.004195289 4 6 -0.011322433 -0.000130828 -0.004195267 5 6 0.009466795 0.003161935 0.003846167 6 6 0.001357491 0.000321941 0.000266711 7 1 0.000079120 0.000103443 -0.000090399 8 1 0.001459843 -0.000300802 0.000587936 9 1 -0.000647866 -0.000014428 -0.000202388 10 1 -0.000648141 0.000016348 -0.000202607 11 1 0.001460372 0.000296441 0.000587993 12 1 0.000078368 -0.000103706 -0.000090771 13 1 0.000363665 0.000371276 0.000081853 14 1 -0.000753052 0.000022799 -0.000295240 15 1 -0.000753515 -0.000020517 -0.000295329 16 1 0.000362567 -0.000372317 0.000081770 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322957 RMS 0.003330890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # 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 1.243300 -0.734093 -0.273084 2 6 0 0.544525 -1.482860 0.589250 3 6 0 -1.698355 -0.662821 -0.332501 4 6 0 -1.696311 0.667478 -0.332880 5 6 0 0.548753 1.481374 0.589327 6 6 0 1.245470 0.730662 -0.272981 7 1 0 1.807756 -1.197947 -1.085606 8 1 0 0.474972 -2.557906 0.517817 9 1 0 -1.365814 -1.255330 -1.174694 10 1 0 -1.361900 1.258485 -1.175386 11 1 0 0.482384 2.556629 0.518021 12 1 0 1.811448 1.192959 -1.085332 13 1 0 0.026237 1.077125 1.447138 14 1 0 -2.062864 1.264495 0.490738 15 1 0 -2.066712 -1.258239 0.491468 16 1 0 0.023369 -1.077181 1.447213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.943118 2.559805 0.000000 4 C 3.257190 3.239695 1.330301 0.000000 5 C 2.476781 2.964238 3.239882 2.559922 0.000000 6 C 1.464757 2.476782 3.257522 2.943069 1.338865 7 H 1.092686 2.117090 3.625789 4.040407 3.401360 8 H 2.131231 1.079659 3.006283 3.980108 4.040587 9 H 2.809281 2.610107 1.082099 2.124870 3.777152 10 H 3.401702 3.776687 2.124870 1.082098 2.610456 11 H 3.468961 4.040595 3.980436 3.006598 1.079658 12 H 2.167041 3.401371 4.040964 3.625836 2.117089 13 H 2.778654 2.749204 3.027994 2.510666 1.082719 14 H 3.938083 3.788951 2.127237 1.081266 2.622460 15 H 3.437360 2.622704 1.081265 2.127236 3.788893 16 H 2.136671 1.082720 2.510660 3.028178 2.749218 6 7 8 9 10 6 C 0.000000 7 H 2.167039 0.000000 8 H 3.468963 2.489331 0.000000 9 H 3.402360 3.175338 2.819537 0.000000 10 H 2.809147 4.011089 4.561345 2.513818 0.000000 11 H 2.131229 4.292443 5.114540 4.562033 2.820317 12 H 1.092686 2.390908 4.292463 4.012118 3.175301 13 H 2.136674 3.842468 3.778684 3.775203 2.972784 14 H 3.437051 4.850792 4.588256 3.099848 1.807582 15 H 3.938357 4.183575 2.854818 1.807585 3.099848 16 H 2.778650 3.100612 1.805622 2.972534 3.775226 11 12 13 14 15 11 H 0.000000 12 H 2.489326 0.000000 13 H 1.805619 3.100613 0.000000 14 H 2.854583 4.183229 2.305245 0.000000 15 H 4.588225 4.851267 3.278363 2.522737 0.000000 16 H 3.778712 3.842466 2.154308 3.278820 2.305356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050486 3.2381443 2.1508558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6058882477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000373 -0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832033256422E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366703 -0.000237286 0.000287802 2 6 0.008349564 -0.002640681 0.003341644 3 6 -0.010122925 0.000115407 -0.003695194 4 6 -0.010122544 -0.000085469 -0.003695289 5 6 0.008354574 0.002615909 0.003341466 6 6 0.001365348 0.000233320 0.000286335 7 1 0.000077850 0.000088517 -0.000074480 8 1 0.001291869 -0.000237812 0.000504837 9 1 -0.000609083 -0.000010083 -0.000191440 10 1 -0.000609306 0.000011873 -0.000191631 11 1 0.001292230 0.000233959 0.000504873 12 1 0.000077216 -0.000088766 -0.000074792 13 1 0.000365997 0.000330279 0.000102033 14 1 -0.000721078 0.000016934 -0.000274034 15 1 -0.000721442 -0.000014755 -0.000274088 16 1 0.000365028 -0.000331344 0.000101958 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122925 RMS 0.002952584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # 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 1.245950 -0.734469 -0.272552 2 6 0 0.559542 -1.487425 0.595251 3 6 0 -1.716718 -0.662558 -0.339140 4 6 0 -1.714673 0.667270 -0.339518 5 6 0 0.563777 1.485894 0.595328 6 6 0 1.248118 0.731030 -0.272451 7 1 0 1.809537 -1.196113 -1.087282 8 1 0 0.502369 -2.563506 0.528376 9 1 0 -1.379017 -1.255600 -1.178816 10 1 0 -1.375108 1.258794 -1.179512 11 1 0 0.509791 2.562147 0.528580 12 1 0 1.813216 1.191119 -1.087015 13 1 0 0.034294 1.084000 1.449644 14 1 0 -2.078634 1.264836 0.484731 15 1 0 -2.082489 -1.258532 0.485460 16 1 0 0.031406 -1.084079 1.449717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338350 0.000000 3 C 2.964288 2.595158 0.000000 4 C 3.276376 3.269335 1.329830 0.000000 5 C 2.479634 2.973322 3.269516 2.595268 0.000000 6 C 1.465500 2.479634 3.276703 2.964235 1.338350 7 H 1.092947 2.116192 3.644019 4.056033 3.402390 8 H 2.130674 1.079671 3.048037 4.013281 4.050419 9 H 2.825481 2.638004 1.082034 2.124739 3.799714 10 H 3.415496 3.799259 2.124739 1.082033 2.638353 11 H 3.471515 4.050426 4.013602 3.048342 1.079671 12 H 2.166340 3.402399 4.056584 3.644059 2.116192 13 H 2.782246 2.760090 3.052254 2.536464 1.082463 14 H 3.952664 3.814070 2.127109 1.081175 2.653948 15 H 3.453655 2.654199 1.081174 2.127108 3.814010 16 H 2.136248 1.082464 2.536459 3.052438 2.760102 6 7 8 9 10 6 C 0.000000 7 H 2.166339 0.000000 8 H 3.471517 2.487730 0.000000 9 H 3.416143 3.190423 2.857400 0.000000 10 H 2.825351 4.022069 4.588221 2.514397 0.000000 11 H 2.130673 4.292420 5.125658 4.588898 2.858172 12 H 1.092947 2.387235 4.292437 4.023086 3.190383 13 H 2.136250 3.845308 3.791059 3.792094 2.988215 14 H 3.453339 4.862651 4.617324 3.099911 1.806845 15 H 3.952939 4.198248 2.895909 1.806847 3.099911 16 H 2.782242 3.100108 1.805376 2.987959 3.792121 11 12 13 14 15 11 H 0.000000 12 H 2.487726 0.000000 13 H 1.805374 3.100109 0.000000 14 H 2.895666 4.197895 2.329856 0.000000 15 H 4.617289 4.863125 3.301193 2.523370 0.000000 16 H 3.791083 3.845307 2.168081 3.301646 2.329974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854679 3.1839241 2.1247286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705617713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816331941484E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001372877 -0.000173263 0.000300144 2 6 0.007319333 -0.002146372 0.002882157 3 6 -0.009007057 0.000080724 -0.003233021 4 6 -0.009006794 -0.000054144 -0.003233204 5 6 0.007323336 0.002124678 0.002882023 6 6 0.001371711 0.000169314 0.000298934 7 1 0.000074137 0.000074391 -0.000062430 8 1 0.001121277 -0.000182882 0.000426261 9 1 -0.000563005 -0.000006823 -0.000176499 10 1 -0.000563184 0.000008467 -0.000176665 11 1 0.001121499 0.000179544 0.000426278 12 1 0.000073607 -0.000074620 -0.000062690 13 1 0.000361088 0.000284871 0.000115053 14 1 -0.000679401 0.000012239 -0.000250649 15 1 -0.000679679 -0.000010190 -0.000250676 16 1 0.000360255 -0.000285933 0.000114983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007057 RMS 0.002603191 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 = 0.002441262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39627 # 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 1.248974 -0.734769 -0.271932 2 6 0 0.574438 -1.491595 0.601124 3 6 0 -1.735239 -0.662338 -0.345715 4 6 0 -1.733193 0.667104 -0.346094 5 6 0 0.578681 1.490021 0.601201 6 6 0 1.251139 0.731322 -0.271834 7 1 0 1.811448 -1.194381 -1.088910 8 1 0 0.529136 -2.568517 0.538433 9 1 0 -1.392783 -1.255823 -1.183078 10 1 0 -1.388878 1.259056 -1.183778 11 1 0 0.536564 2.567079 0.538637 12 1 0 1.815115 1.189382 -1.088649 13 1 0 0.043284 1.090639 1.452706 14 1 0 -2.095395 1.265104 0.478515 15 1 0 -2.099256 -1.258749 0.479244 16 1 0 0.040377 -1.090744 1.452778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.986003 2.630357 0.000000 4 C 3.296069 3.298844 1.329444 0.000000 5 C 2.482205 2.981619 3.299019 2.630461 0.000000 6 C 1.466093 2.482205 3.296392 2.985947 1.337913 7 H 1.093194 2.115359 3.662567 4.072025 3.403263 8 H 2.130138 1.079696 3.089114 4.045957 4.059325 9 H 2.842633 2.666256 1.081978 2.124634 3.822300 10 H 3.430024 3.821854 2.124634 1.081977 2.666605 11 H 3.473723 4.059332 4.046270 3.089410 1.079695 12 H 2.165617 3.403270 4.072570 3.662602 2.115359 13 H 2.785710 2.770424 3.077400 2.563384 1.082228 14 H 3.968307 3.839587 2.126993 1.081098 2.686321 15 H 3.471233 2.686580 1.081098 2.126992 3.839525 16 H 2.135896 1.082228 2.563381 3.077584 2.770434 6 7 8 9 10 6 C 0.000000 7 H 2.165616 0.000000 8 H 3.473724 2.486125 0.000000 9 H 3.430661 3.206203 2.894915 0.000000 10 H 2.842505 4.033664 4.614662 2.514882 0.000000 11 H 2.130137 4.292181 5.135601 4.615328 2.895680 12 H 1.093194 2.383766 4.292195 4.034668 3.206162 13 H 2.135898 3.848056 3.802811 3.809925 3.005079 14 H 3.470913 4.875378 4.646332 3.099939 1.806217 15 H 3.968582 4.213888 2.937250 1.806219 3.099939 16 H 2.785706 3.099615 1.805194 3.004818 3.809955 11 12 13 14 15 11 H 0.000000 12 H 2.486121 0.000000 13 H 1.805193 3.099616 0.000000 14 H 2.936999 4.213528 2.356572 0.000000 15 H 4.646292 4.875851 3.325317 2.523856 0.000000 16 H 3.802831 3.848054 2.181386 3.325767 2.356697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674492 3.1299998 2.0988091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373614149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802510048785E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375200 -0.000126969 0.000304437 2 6 0.006371869 -0.001706406 0.002468128 3 6 -0.007977705 0.000056095 -0.002809665 4 6 -0.007977534 -0.000032593 -0.002809911 5 6 0.006374947 0.001687533 0.002468028 6 6 0.001374207 0.000123030 0.000303455 7 1 0.000069328 0.000061111 -0.000052984 8 1 0.000955388 -0.000136673 0.000354397 9 1 -0.000513282 -0.000004416 -0.000159251 10 1 -0.000513425 0.000005907 -0.000159394 11 1 0.000955501 0.000133837 0.000354398 12 1 0.000068891 -0.000061318 -0.000053197 13 1 0.000350442 0.000237826 0.000122316 14 1 -0.000631685 0.000008593 -0.000226501 15 1 -0.000631892 -0.000006691 -0.000226507 16 1 0.000349750 -0.000238866 0.000122250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977705 RMS 0.002283370 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 = 0.002496673 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 1.252429 -0.735010 -0.271225 2 6 0 0.589199 -1.495337 0.606865 3 6 0 -1.753947 -0.662152 -0.352223 4 6 0 -1.751902 0.666973 -0.352603 5 6 0 0.593449 1.493719 0.606941 6 6 0 1.254592 0.731553 -0.271129 7 1 0 1.813488 -1.192778 -1.090517 8 1 0 0.554973 -2.572911 0.547932 9 1 0 -1.407033 -1.256007 -1.187424 10 1 0 -1.403132 1.259282 -1.188128 11 1 0 0.562407 2.571395 0.548137 12 1 0 1.817143 1.187772 -1.090261 13 1 0 0.053210 1.096875 1.456300 14 1 0 -2.113094 1.265308 0.472123 15 1 0 -2.116960 -1.258900 0.472852 16 1 0 0.050284 -1.097010 1.456371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008349 2.665405 0.000000 4 C 3.316350 3.328201 1.329127 0.000000 5 C 2.484484 2.989059 3.328370 2.665503 0.000000 6 C 1.466564 2.484484 3.316669 3.008290 1.337540 7 H 1.093425 2.114599 3.681472 4.088422 3.403986 8 H 2.129634 1.079726 3.129280 4.077926 4.067240 9 H 2.860699 2.694754 1.081930 2.124550 3.844824 10 H 3.445274 3.844387 2.124551 1.081930 2.695102 11 H 3.475601 4.067245 4.078232 3.129566 1.079726 12 H 2.164905 3.403992 4.088961 3.681501 2.114598 13 H 2.788955 2.779998 3.103345 2.591404 1.082014 14 H 3.985045 3.865451 2.126884 1.081035 2.719508 15 H 3.490114 2.719773 1.081034 2.126883 3.865386 16 H 2.135599 1.082014 2.591402 3.103529 2.780006 6 7 8 9 10 6 C 0.000000 7 H 2.164904 0.000000 8 H 3.475602 2.484581 0.000000 9 H 3.445902 3.222599 2.931752 0.000000 10 H 2.860574 4.045833 4.640451 2.515292 0.000000 11 H 2.129633 4.291782 5.144312 4.641107 2.932508 12 H 1.093425 2.380553 4.291793 4.046827 3.222555 13 H 2.135601 3.850632 3.813689 3.828530 3.023294 14 H 3.489789 4.888975 4.675067 3.099943 1.805690 15 H 3.985320 4.230475 2.978505 1.805691 3.099942 16 H 2.788952 3.099144 1.805064 3.023029 3.828564 11 12 13 14 15 11 H 0.000000 12 H 2.484578 0.000000 13 H 1.805063 3.099145 0.000000 14 H 2.978246 4.230109 2.385340 0.000000 15 H 4.675023 4.889447 3.350595 2.524211 0.000000 16 H 3.813706 3.850630 2.193886 3.351043 2.385470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510611 3.0763633 2.0731026 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067829695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790414744162E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370597 -0.000093326 0.000300419 2 6 0.005507718 -0.001320107 0.002098587 3 6 -0.007034540 0.000038613 -0.002424948 4 6 -0.007034438 -0.000017920 -0.002425234 5 6 0.005509964 0.001303800 0.002098510 6 6 0.001369758 0.000089408 0.000299634 7 1 0.000064490 0.000048803 -0.000045109 8 1 0.000799870 -0.000099071 0.000290704 9 1 -0.000462524 -0.000002657 -0.000140958 10 1 -0.000462638 0.000003995 -0.000141083 11 1 0.000799903 0.000096703 0.000290694 12 1 0.000064136 -0.000048990 -0.000045281 13 1 0.000334883 0.000191496 0.000124627 14 1 -0.000580679 0.000005840 -0.000202570 15 1 -0.000580830 -0.000004093 -0.000202560 16 1 0.000334331 -0.000192494 0.000124568 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034540 RMS 0.001993043 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 = 0.002521078 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # 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 1.256371 -0.735202 -0.270435 2 6 0 0.603802 -1.498614 0.612467 3 6 0 -1.772864 -0.661993 -0.358655 4 6 0 -1.770818 0.666869 -0.359035 5 6 0 0.608058 1.496953 0.612543 6 6 0 1.258531 0.731734 -0.270341 7 1 0 1.815680 -1.191332 -1.092113 8 1 0 0.579628 -2.576670 0.556848 9 1 0 -1.421701 -1.256161 -1.191803 10 1 0 -1.417804 1.259477 -1.192511 11 1 0 0.587064 2.575081 0.557052 12 1 0 1.819324 1.186321 -1.091863 13 1 0 0.064050 1.102543 1.460388 14 1 0 -2.131688 1.265457 0.465582 15 1 0 -2.135559 -1.258993 0.466311 16 1 0 0.061108 -1.102710 1.460457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031403 2.700288 0.000000 4 C 3.337294 3.357374 1.328864 0.000000 5 C 2.486459 2.995570 3.357537 2.700380 0.000000 6 C 1.466938 2.486458 3.337609 3.031342 1.337221 7 H 1.093634 2.113921 3.700785 4.105275 3.404567 8 H 2.129174 1.079760 3.168336 4.109013 4.074102 9 H 2.879650 2.723387 1.081890 2.124483 3.867198 10 H 3.461240 3.866769 2.124484 1.081890 2.723734 11 H 3.477166 4.074107 4.109309 3.168611 1.079760 12 H 2.164235 3.404572 4.105809 3.700809 2.113920 13 H 2.791897 2.788606 3.129977 2.620468 1.081825 14 H 4.002912 3.891603 2.126778 1.080985 2.753433 15 H 3.510319 2.753703 1.080984 2.126777 3.891536 16 H 2.135346 1.081825 2.620468 3.130162 2.788612 6 7 8 9 10 6 C 0.000000 7 H 2.164234 0.000000 8 H 3.477167 2.483155 0.000000 9 H 3.461859 3.239564 2.967633 0.000000 10 H 2.879528 4.058567 4.665406 2.515641 0.000000 11 H 2.129173 4.291283 5.151756 4.666052 2.968380 12 H 1.093634 2.377656 4.291293 4.059550 3.239518 13 H 2.135347 3.852964 3.823456 3.847734 3.042761 14 H 3.509990 4.903462 4.703350 3.099930 1.805253 15 H 4.003186 4.248005 3.019388 1.805254 3.099929 16 H 2.791894 3.098708 1.804973 3.042491 3.847772 11 12 13 14 15 11 H 0.000000 12 H 2.483152 0.000000 13 H 1.804973 3.098708 0.000000 14 H 3.019121 4.247634 2.416081 0.000000 15 H 4.703301 4.903934 3.376881 2.524454 0.000000 16 H 3.823469 3.852963 2.205255 3.377328 2.416215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363756 3.0230254 2.0476209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2793526096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779887572769E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355962 -0.000068677 0.000288629 2 6 0.004726654 -0.000987077 0.001771769 3 6 -0.006175722 0.000026238 -0.002078079 4 6 -0.006175669 -0.000008091 -0.002078388 5 6 0.004728172 0.000973085 0.001771709 6 6 0.001355258 0.000064802 0.000288012 7 1 0.000060402 0.000037646 -0.000038035 8 1 0.000658840 -0.000069395 0.000235945 9 1 -0.000412568 -0.000001376 -0.000122553 10 1 -0.000412659 0.000002565 -0.000122661 11 1 0.000658818 0.000067449 0.000235930 12 1 0.000060121 -0.000037817 -0.000038170 13 1 0.000314969 0.000147886 0.000122504 14 1 -0.000528511 0.000003813 -0.000179543 15 1 -0.000528617 -0.000002224 -0.000179523 16 1 0.000314550 -0.000148828 0.000122455 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175722 RMS 0.001731641 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 = 0.002508401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # 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 1.260850 -0.735356 -0.269569 2 6 0 0.618216 -1.501392 0.617921 3 6 0 -1.792000 -0.661855 -0.364995 4 6 0 -1.789955 0.666788 -0.365376 5 6 0 0.622475 1.499688 0.617997 6 6 0 1.263009 0.731875 -0.269477 7 1 0 1.818074 -1.190074 -1.093688 8 1 0 0.602905 -2.579789 0.565184 9 1 0 -1.436723 -1.256289 -1.196162 10 1 0 -1.432828 1.259649 -1.196874 11 1 0 0.610342 2.578131 0.565388 12 1 0 1.821709 1.185056 -1.093443 13 1 0 0.075746 1.107494 1.464908 14 1 0 -2.151135 1.265561 0.458920 15 1 0 -2.155009 -1.259039 0.459650 16 1 0 0.072789 -1.107696 1.464975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055226 2.734975 0.000000 4 C 3.358958 3.386320 1.328645 0.000000 5 C 2.488116 3.001084 3.386478 2.735061 0.000000 6 C 1.467233 2.488115 3.359269 3.055163 1.336948 7 H 1.093818 2.113335 3.720571 4.122651 3.405017 8 H 2.128764 1.079793 3.206130 4.139080 4.079865 9 H 2.899456 2.752044 1.081856 2.124430 3.889329 10 H 3.477908 3.888909 2.124431 1.081856 2.752389 11 H 3.478435 4.079869 4.139368 3.206396 1.079793 12 H 2.163634 3.405021 4.123180 3.720591 2.113334 13 H 2.794456 2.796060 3.157153 2.650472 1.081660 14 H 4.021941 3.917986 2.126675 1.080946 2.788016 15 H 3.531869 2.788290 1.080945 2.126674 3.917916 16 H 2.135128 1.081660 2.650473 3.157340 2.796065 6 7 8 9 10 6 C 0.000000 7 H 2.163634 0.000000 8 H 3.478435 2.481894 0.000000 9 H 3.478519 3.257083 3.002345 0.000000 10 H 2.899336 4.071874 4.689386 2.515941 0.000000 11 H 2.128763 4.290748 5.157925 4.690022 3.003083 12 H 1.093819 2.375133 4.290755 4.072848 3.257035 13 H 2.135129 3.854990 3.831900 3.867342 3.063337 14 H 3.531538 4.918878 4.731040 3.099905 1.804897 15 H 4.022215 4.266498 3.059674 1.804898 3.099904 16 H 2.794453 3.098316 1.804911 3.063064 3.867383 11 12 13 14 15 11 H 0.000000 12 H 2.481892 0.000000 13 H 1.804910 3.098316 0.000000 14 H 3.059400 4.266122 2.448672 0.000000 15 H 4.730985 4.919348 3.404011 2.524603 0.000000 16 H 3.831911 3.854989 2.215193 3.404458 2.448810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234578 2.9700215 2.0223816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9556386450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770769296724E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 0.001328813 -0.000050445 0.000270429 2 6 0.004027721 -0.000706950 0.001485229 3 6 -0.005398547 0.000017500 -0.001767875 4 6 -0.005398526 -0.000001651 -0.001768188 5 6 0.004028624 0.000695024 0.001485180 6 6 0.001328226 0.000046648 0.000269950 7 1 0.000057522 0.000027835 -0.000031279 8 1 0.000534914 -0.000046620 0.000190209 9 1 -0.000364671 -0.000000437 -0.000104701 10 1 -0.000364741 0.000001485 -0.000104794 11 1 0.000534857 0.000045046 0.000190191 12 1 0.000057303 -0.000027994 -0.000031384 13 1 0.000291290 0.000108655 0.000116442 14 1 -0.000476852 0.000002348 -0.000157919 15 1 -0.000476925 -0.000000914 -0.000157891 16 1 0.000290992 -0.000109529 0.000116401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398547 RMS 0.001498194 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 = 0.002463842 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # 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 1.265908 -0.735479 -0.268637 2 6 0 0.632405 -1.503648 0.623213 3 6 0 -1.811358 -0.661735 -0.371225 4 6 0 -1.809312 0.666725 -0.371607 5 6 0 0.636666 1.501902 0.623289 6 6 0 1.268064 0.731983 -0.268546 7 1 0 1.820751 -1.189028 -1.095209 8 1 0 0.624685 -2.582276 0.572974 9 1 0 -1.452030 -1.256397 -1.200449 10 1 0 -1.448139 1.259801 -1.201165 11 1 0 0.632121 2.580553 0.573177 12 1 0 1.824377 1.184003 -1.094968 13 1 0 0.088189 1.111608 1.469769 14 1 0 -2.171395 1.265627 0.452162 15 1 0 -2.175272 -1.259044 0.452893 16 1 0 0.085221 -1.111847 1.469835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 3.079858 2.769422 0.000000 4 C 3.381384 3.414992 1.328462 0.000000 5 C 2.489447 3.005553 3.415143 2.769504 0.000000 6 C 1.467464 2.489447 3.381691 3.079794 1.336715 7 H 1.093974 2.112848 3.740909 4.140626 3.405348 8 H 2.128412 1.079825 3.242574 4.168043 4.084505 9 H 2.920072 2.780602 1.081828 2.124389 3.911124 10 H 3.495254 3.910712 2.124389 1.081828 2.780946 11 H 3.479426 4.084508 4.168323 3.242831 1.079825 12 H 2.163127 3.405351 4.141150 3.740926 2.112848 13 H 2.796571 2.802212 3.184695 2.681250 1.081520 14 H 4.042156 3.944545 2.126574 1.080917 2.823175 15 H 3.554778 2.823453 1.080917 2.126573 3.944471 16 H 2.134937 1.081520 2.681252 3.184884 2.802216 6 7 8 9 10 6 C 0.000000 7 H 2.163127 0.000000 8 H 3.479426 2.480836 0.000000 9 H 3.495857 3.275166 3.035742 0.000000 10 H 2.919954 4.085784 4.712294 2.516201 0.000000 11 H 2.128411 4.290233 5.162834 4.712921 3.036472 12 H 1.093974 2.373033 4.290239 4.086750 3.275116 13 H 2.134938 3.856658 3.838860 3.887131 3.084826 14 H 3.554444 4.935272 4.758047 3.099873 1.804612 15 H 4.042428 4.285991 3.099213 1.804612 3.099872 16 H 2.796569 3.097978 1.804865 3.084551 3.887177 11 12 13 14 15 11 H 0.000000 12 H 2.480834 0.000000 13 H 1.804865 3.097978 0.000000 14 H 3.098931 4.285612 2.482935 0.000000 15 H 4.757986 4.935741 3.431804 2.524674 0.000000 16 H 3.838869 3.856657 2.223458 3.432253 2.483076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123521 2.9174136 1.9974047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362206235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762904182033E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287793 -0.000036828 0.000247888 2 6 0.003409069 -0.000478887 0.001235930 3 6 -0.004699736 0.000011327 -0.001492844 4 6 -0.004699735 0.000002461 -0.001493154 5 6 0.003409477 0.000468792 0.001235886 6 6 0.001287308 0.000033147 0.000247525 7 1 0.000055986 0.000019534 -0.000024639 8 1 0.000429221 -0.000029600 0.000152908 9 1 -0.000319623 0.000000268 -0.000087831 10 1 -0.000319678 0.000000649 -0.000087910 11 1 0.000429142 0.000028338 0.000152890 12 1 0.000055819 -0.000019686 -0.000024719 13 1 0.000264626 0.000075063 0.000107083 14 1 -0.000427027 0.000001296 -0.000138048 15 1 -0.000427075 -0.000000013 -0.000138016 16 1 0.000264431 -0.000075860 0.000107052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699736 RMS 0.001291368 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 = 0.002400803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70276 # 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 1.271570 -0.735577 -0.267647 2 6 0 0.646334 -1.505375 0.628326 3 6 0 -1.830929 -0.661630 -0.377323 4 6 0 -1.828884 0.666677 -0.377707 5 6 0 0.650596 1.503587 0.628402 6 6 0 1.273725 0.732065 -0.267557 7 1 0 1.823815 -1.188208 -1.096624 8 1 0 0.644928 -2.584156 0.580270 9 1 0 -1.467550 -1.256488 -1.204608 10 1 0 -1.463661 1.259936 -1.205328 11 1 0 0.652362 2.582374 0.580472 12 1 0 1.827434 1.183175 -1.096388 13 1 0 0.101222 1.114811 1.474851 14 1 0 -2.192434 1.265664 0.445328 15 1 0 -2.196314 -1.259017 0.446061 16 1 0 0.098246 -1.115089 1.474915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105318 2.803581 0.000000 4 C 3.404592 3.443343 1.328308 0.000000 5 C 2.490455 3.008965 3.443489 2.803657 0.000000 6 C 1.467644 2.490454 3.404895 3.105252 1.336517 7 H 1.094099 2.112465 3.761892 4.159285 3.405572 8 H 2.128119 1.079852 3.277645 4.195877 4.088031 9 H 2.941432 2.808932 1.081805 2.124357 3.932491 10 H 3.513233 3.932087 2.124357 1.081805 2.809273 11 H 3.480161 4.088033 4.196149 3.277893 1.079852 12 H 2.162731 3.405574 4.159805 3.761905 2.112465 13 H 2.798204 2.806977 3.212397 2.712582 1.081404 14 H 4.063573 3.971240 2.126476 1.080898 2.858837 15 H 3.579049 2.859118 1.080898 2.126475 3.971162 16 H 2.134769 1.081404 2.712587 3.212589 2.806980 6 7 8 9 10 6 C 0.000000 7 H 2.162730 0.000000 8 H 3.480161 2.480004 0.000000 9 H 3.513829 3.293843 3.067744 0.000000 10 H 2.941316 4.100332 4.734084 2.516428 0.000000 11 H 2.128118 4.289784 5.166535 4.734702 3.068465 12 H 1.094099 2.371386 4.289788 4.101291 3.293792 13 H 2.134770 3.857941 3.844249 3.906866 3.106972 14 H 3.578714 4.952713 4.784344 3.099838 1.804386 15 H 4.063844 4.306544 3.137939 1.804387 3.099837 16 H 2.798202 3.097700 1.804829 3.106695 3.906917 11 12 13 14 15 11 H 0.000000 12 H 2.480002 0.000000 13 H 1.804829 3.097700 0.000000 14 H 3.137651 4.306162 2.518637 0.000000 15 H 4.784277 4.953180 3.460077 2.524684 0.000000 16 H 3.844256 3.857940 2.229902 3.460527 2.518781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030653 2.8652870 1.9727069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216221166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756143739221E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233010 -0.000026589 0.000223499 2 6 0.002867644 -0.000300997 0.001020338 3 6 -0.004075507 0.000006925 -0.001251186 4 6 -0.004075521 0.000005024 -0.001251482 5 6 0.002867673 0.000292502 0.001020297 6 6 0.001232610 0.000023063 0.000223229 7 1 0.000055636 0.000012835 -0.000018155 8 1 0.000341533 -0.000017243 0.000122934 9 1 -0.000277862 0.000000825 -0.000072174 10 1 -0.000277904 -0.000000029 -0.000072244 11 1 0.000341444 0.000016239 0.000122918 12 1 0.000055513 -0.000012985 -0.000018213 13 1 0.000235984 0.000047871 0.000095285 14 1 -0.000380049 0.000000530 -0.000120172 15 1 -0.000380078 0.000000611 -0.000120139 16 1 0.000235873 -0.000048582 0.000095265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075521 RMS 0.001109478 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 = 0.002334945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96405 # 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 1.277849 -0.735655 -0.266605 2 6 0 0.659971 -1.506591 0.633235 3 6 0 -1.850700 -0.661536 -0.383265 4 6 0 -1.848655 0.666641 -0.383650 5 6 0 0.664233 1.504763 0.633310 6 6 0 1.280001 0.732126 -0.266516 7 1 0 1.827388 -1.187617 -1.097867 8 1 0 0.663675 -2.585475 0.587123 9 1 0 -1.483194 -1.256565 -1.208577 10 1 0 -1.479307 1.260058 -1.209301 11 1 0 0.671106 2.583637 0.587325 12 1 0 1.831001 1.182574 -1.097634 13 1 0 0.114647 1.117091 1.480010 14 1 0 -2.214234 1.265678 0.438435 15 1 0 -2.218115 -1.258966 0.439170 16 1 0 0.111666 -1.117410 1.480073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336348 0.000000 3 C 3.131600 2.837403 0.000000 4 C 3.428580 3.471339 1.328179 0.000000 5 C 2.491154 3.011357 3.471478 2.837474 0.000000 6 C 1.467783 2.491153 3.428879 3.131533 1.336349 7 H 1.094194 2.112184 3.783615 4.178716 3.405703 8 H 2.127885 1.079876 3.311386 4.222614 4.090499 9 H 2.963447 2.836889 1.081786 2.124333 3.953343 10 H 3.531778 3.952948 2.124333 1.081786 2.837228 11 H 3.480666 4.090501 4.222877 3.311625 1.079875 12 H 2.162450 3.405705 4.179232 3.783626 2.112184 13 H 2.799352 2.810358 3.240045 2.744210 1.081311 14 H 4.086204 3.998059 2.126382 1.080887 2.894945 15 H 3.604683 2.895230 1.080886 2.126381 3.997977 16 H 2.134619 1.081311 2.744217 3.240241 2.810361 6 7 8 9 10 6 C 0.000000 7 H 2.162449 0.000000 8 H 3.480666 2.479401 0.000000 9 H 3.532367 3.313150 3.098321 0.000000 10 H 2.963332 4.115551 4.754749 2.516626 0.000000 11 H 2.127885 4.289431 5.169118 4.755357 3.099033 12 H 1.094194 2.370193 4.289434 4.116502 3.313097 13 H 2.134620 3.858835 3.848074 3.926301 3.129460 14 H 3.604347 4.971276 4.809975 3.099803 1.804212 15 H 4.086473 4.328241 3.175883 1.804213 3.099802 16 H 2.799350 3.097484 1.804796 3.129182 3.926357 11 12 13 14 15 11 H 0.000000 12 H 2.479400 0.000000 13 H 1.804796 3.097484 0.000000 14 H 3.175590 4.327856 2.555512 0.000000 15 H 4.809901 4.971742 3.488664 2.524648 0.000000 16 H 3.848080 3.858835 2.234503 3.489116 2.555660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955514 2.8137430 1.9482950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0122265164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750349707606E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166030 -0.000018856 0.000199694 2 6 0.002399013 -0.000169818 0.000834673 3 6 -0.003521559 0.000003706 -0.001040755 4 6 -0.003521577 0.000006614 -0.001041033 5 6 0.002398777 0.000162707 0.000834633 6 6 0.001165709 0.000015521 0.000199502 7 1 0.000056106 0.000007728 -0.000012012 8 1 0.000270502 -0.000008618 0.000098881 9 1 -0.000239558 0.000001304 -0.000057800 10 1 -0.000239591 -0.000000619 -0.000057860 11 1 0.000270412 0.000007823 0.000098869 12 1 0.000056021 -0.000007879 -0.000012052 13 1 0.000206519 0.000027275 0.000082060 14 1 -0.000336632 -0.000000063 -0.000104441 15 1 -0.000336647 0.000001073 -0.000104407 16 1 0.000206474 -0.000027898 0.000082049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521577 RMS 0.000950543 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 = 0.002279851 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22534 # 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 1.284743 -0.735719 -0.265507 2 6 0 0.673289 -1.507346 0.637909 3 6 0 -1.870652 -0.661452 -0.389024 4 6 0 -1.868608 0.666615 -0.389411 5 6 0 0.677549 1.505478 0.637984 6 6 0 1.286893 0.732170 -0.265420 7 1 0 1.831601 -1.187237 -1.098863 8 1 0 0.681033 -2.586301 0.593570 9 1 0 -1.498855 -1.256629 -1.212287 10 1 0 -1.494971 1.260166 -1.213015 11 1 0 0.688458 2.584411 0.593771 12 1 0 1.835210 1.182183 -1.098631 13 1 0 0.128241 1.118509 1.485093 14 1 0 -2.236796 1.265677 0.431484 15 1 0 -2.240679 -1.258898 0.432222 16 1 0 0.125259 -1.118869 1.485156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158685 2.870847 0.000000 4 C 3.453334 3.498961 1.328068 0.000000 5 C 2.491575 3.012827 3.499094 2.870913 0.000000 6 C 1.467890 2.491574 3.453629 3.158617 1.336206 7 H 1.094259 2.111998 3.806179 4.199004 3.405758 8 H 2.127706 1.079894 3.343895 4.248339 4.092022 9 H 2.985994 2.864314 1.081772 2.124314 3.973597 10 H 3.550794 3.973209 2.124315 1.081772 2.864649 11 H 3.480974 4.092023 4.248595 3.344125 1.079894 12 H 2.162280 3.405759 4.199517 3.806188 2.111997 13 H 2.800046 2.812456 3.267438 2.775856 1.081239 14 H 4.110064 4.025029 2.126293 1.080883 2.931476 15 H 3.631685 2.931764 1.080882 2.126292 4.024942 16 H 2.134485 1.081239 2.775868 3.267638 2.812458 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480974 2.479015 0.000000 9 H 3.551376 3.333110 3.127468 0.000000 10 H 2.985881 4.131452 4.774312 2.516799 0.000000 11 H 2.127706 4.289186 5.170717 4.774911 3.128172 12 H 1.094259 2.369422 4.289189 4.132398 3.333057 13 H 2.134486 3.859369 3.850456 3.945198 3.151931 14 H 3.631349 4.991053 4.835053 3.099770 1.804082 15 H 4.110330 4.351186 3.213165 1.804083 3.099769 16 H 2.800045 3.097326 1.804762 3.151654 3.945260 11 12 13 14 15 11 H 0.000000 12 H 2.479014 0.000000 13 H 1.804762 3.097326 0.000000 14 H 3.212866 4.350800 2.593290 0.000000 15 H 4.834973 4.991518 3.517440 2.524578 0.000000 16 H 3.850460 3.859369 2.237380 3.517896 2.593442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897046 2.7628896 1.9241610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082081225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745396030081E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089603 -0.000013011 0.000178351 2 6 0.001997415 -0.000080062 0.000675229 3 6 -0.003033048 0.000001232 -0.000859084 4 6 -0.003033065 0.000007651 -0.000859339 5 6 0.001997014 0.000074138 0.000675187 6 6 0.001089351 0.000009895 0.000178225 7 1 0.000056946 0.000004098 -0.000006442 8 1 0.000214032 -0.000002962 0.000079335 9 1 -0.000204708 0.000001773 -0.000044643 10 1 -0.000204734 -0.000001188 -0.000044695 11 1 0.000213947 0.000002333 0.000079327 12 1 0.000056892 -0.000004251 -0.000006466 13 1 0.000177389 0.000012907 0.000068425 14 1 -0.000297211 -0.000000585 -0.000090933 15 1 -0.000297217 0.000001475 -0.000090900 16 1 0.000177392 -0.000013443 0.000068423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033065 RMS 0.000812392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48663 # 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 1.292242 -0.735771 -0.264344 2 6 0 0.686268 -1.507714 0.642311 3 6 0 -1.890768 -0.661375 -0.394575 4 6 0 -1.888724 0.666598 -0.394963 5 6 0 0.690525 1.505808 0.642386 6 6 0 1.294391 0.732200 -0.264257 7 1 0 1.836586 -1.187038 -1.099533 8 1 0 0.697148 -2.586722 0.599613 9 1 0 -1.514403 -1.256683 -1.215653 10 1 0 -1.510520 1.260264 -1.216385 11 1 0 0.704567 2.584784 0.599813 12 1 0 1.840191 1.181971 -1.099303 13 1 0 0.141775 1.119193 1.489947 14 1 0 -2.260156 1.265666 0.424467 15 1 0 -2.264039 -1.258816 0.425207 16 1 0 0.138794 -1.119594 1.490010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186541 2.903883 0.000000 4 C 3.478828 3.526209 1.327974 0.000000 5 C 2.491765 3.013524 3.526335 2.903944 0.000000 6 C 1.467972 2.491765 3.479119 3.186472 1.336085 7 H 1.094300 2.111891 3.829681 4.220227 3.405753 8 H 2.127575 1.079907 3.375304 4.273172 4.092758 9 H 3.008919 2.891020 1.081763 2.124301 3.993165 10 H 3.570156 3.992784 2.124301 1.081763 2.891352 11 H 3.481122 4.092759 4.273420 3.375526 1.079907 12 H 2.162207 3.405754 4.220737 3.829688 2.111891 13 H 2.800357 2.813467 3.294401 2.807250 1.081184 14 H 4.135183 4.052222 2.126209 1.080884 2.968446 15 H 3.660080 2.968736 1.080884 2.126208 4.052130 16 H 2.134366 1.081184 2.807267 3.294607 2.813469 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 3.570732 3.353723 3.155179 0.000000 10 H 3.008808 4.148019 4.792801 2.516949 0.000000 11 H 2.127575 4.289043 5.171511 4.793392 3.155874 12 H 1.094301 2.369012 4.289045 4.148960 3.353670 13 H 2.134366 3.859598 3.851615 3.963329 3.173990 14 H 3.659744 5.012148 4.859755 3.099739 1.803989 15 H 4.135448 4.375512 3.249981 1.803990 3.099738 16 H 2.800357 3.097221 1.804724 3.173715 3.963399 11 12 13 14 15 11 H 0.000000 12 H 2.478815 0.000000 13 H 1.804725 3.097221 0.000000 14 H 3.249677 4.375125 2.631724 0.000000 15 H 4.859668 5.012612 3.546342 2.524486 0.000000 16 H 3.851619 3.859598 2.238789 3.546803 2.631881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853636 2.7128325 1.9002817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4095137480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741169686017E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007154 -0.000008564 0.000160413 2 6 0.001656078 -0.000024736 0.000538695 3 6 -0.002604730 -0.000000837 -0.000703449 4 6 -0.002604743 0.000008462 -0.000703681 5 6 0.001655596 0.000019823 0.000538652 6 6 0.001006969 0.000005683 0.000160342 7 1 0.000057742 0.000001733 -0.000001619 8 1 0.000169682 0.000000363 0.000063122 9 1 -0.000173196 0.000002306 -0.000032528 10 1 -0.000173217 -0.000001810 -0.000032573 11 1 0.000169604 -0.000000863 0.000063117 12 1 0.000057713 -0.000001889 -0.000001630 13 1 0.000149591 0.000003917 0.000055237 14 1 -0.000261934 -0.000001132 -0.000079685 15 1 -0.000261934 0.000001915 -0.000079655 16 1 0.000149624 -0.000004371 0.000055242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604743 RMS 0.000692811 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 = 0.002261835 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74792 # 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 1.300330 -0.735814 -0.263094 2 6 0 0.698892 -1.507791 0.646396 3 6 0 -1.911029 -0.661305 -0.399890 4 6 0 -1.908985 0.666587 -0.400280 5 6 0 0.703144 1.505848 0.646470 6 6 0 1.302478 0.732220 -0.263008 7 1 0 1.842466 -1.186979 -1.099802 8 1 0 0.712185 -2.586841 0.605218 9 1 0 -1.529672 -1.256725 -1.218573 10 1 0 -1.525791 1.260350 -1.219309 11 1 0 0.719598 2.584859 0.605418 12 1 0 1.846069 1.181896 -1.099573 13 1 0 0.155023 1.119320 1.494426 14 1 0 -2.284388 1.265650 0.417352 15 1 0 -2.288272 -1.258728 0.418094 16 1 0 0.152047 -1.119761 1.494490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215135 2.936484 0.000000 4 C 3.505033 3.553093 1.327893 0.000000 5 C 2.491783 3.013642 3.553213 2.936540 0.000000 6 C 1.468036 2.491783 3.505321 3.215066 1.335983 7 H 1.094322 2.111845 3.854210 4.242455 3.405707 8 H 2.127483 1.079917 3.405758 4.297250 4.092907 9 H 3.032029 2.916785 1.081758 2.124291 4.011940 10 H 3.589704 4.011567 2.124291 1.081758 2.917114 11 H 3.481153 4.092908 4.297490 3.405972 1.079917 12 H 2.162207 3.405707 4.242963 3.854217 2.111845 13 H 2.800380 2.813656 3.320787 2.838135 1.081143 14 H 4.161619 4.079754 2.126131 1.080891 3.005918 15 H 3.689922 3.006210 1.080890 2.126130 4.079657 16 H 2.134262 1.081143 2.838158 3.321001 2.813657 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590276 3.374949 3.181406 0.000000 10 H 3.031920 4.165196 4.810230 2.517078 0.000000 11 H 2.127482 4.288982 5.171705 4.810813 3.182094 12 H 1.094323 2.368878 4.288984 4.166133 3.374897 13 H 2.134262 3.859598 3.851850 3.980471 3.195213 14 H 3.689586 5.034687 4.884305 3.099713 1.803928 15 H 4.161881 4.401381 3.286585 1.803928 3.099712 16 H 2.800379 3.097158 1.804684 3.194941 3.980549 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 1.804684 3.097158 0.000000 14 H 3.286277 4.400995 2.670624 0.000000 15 H 4.884212 5.035150 3.575373 2.524380 0.000000 16 H 3.851853 3.859598 2.239083 3.575840 2.670785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823315 2.6636693 1.8766232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1159229259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737570469870E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922254 -0.000005164 0.000145858 2 6 0.001367709 0.000004292 0.000422303 3 6 -0.002231088 -0.000002788 -0.000570999 4 6 -0.002231094 0.000009314 -0.000571207 5 6 0.001367206 -0.000008351 0.000422255 6 6 0.000922130 0.000002526 0.000145834 7 1 0.000058193 0.000000363 0.000002369 8 1 0.000135025 0.000001947 0.000049441 9 1 -0.000144884 0.000002992 -0.000021187 10 1 -0.000144903 -0.000002576 -0.000021225 11 1 0.000134957 -0.000002346 0.000049439 12 1 0.000058183 -0.000000521 0.000002368 13 1 0.000123865 -0.000000871 0.000043094 14 1 -0.000230739 -0.000001817 -0.000070739 15 1 -0.000230733 0.000002504 -0.000070711 16 1 0.000123917 0.000000495 0.000043105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231094 RMS 0.000589667 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 = 0.002394513 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00922 # 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 1.308995 -0.735850 -0.261734 2 6 0 0.711143 -1.507681 0.650115 3 6 0 -1.931417 -0.661240 -0.404939 4 6 0 -1.929373 0.666582 -0.405331 5 6 0 0.715391 1.505701 0.650189 6 6 0 1.311141 0.732232 -0.261648 7 1 0 1.849359 -1.187012 -1.099602 8 1 0 0.726298 -2.586766 0.610323 9 1 0 -1.544453 -1.256759 -1.220917 10 1 0 -1.540574 1.260425 -1.221657 11 1 0 0.733705 2.584741 0.610523 12 1 0 1.852962 1.181910 -1.099372 13 1 0 0.167774 1.119087 1.498394 14 1 0 -2.309617 1.265632 0.410085 15 1 0 -2.313501 -1.258634 0.410831 16 1 0 0.164805 -1.119568 1.498459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244432 2.968623 0.000000 4 C 3.531921 3.579625 1.327824 0.000000 5 C 2.491690 3.013385 3.579738 2.968673 0.000000 6 C 1.468084 2.491690 3.532206 3.244363 1.335896 7 H 1.094332 2.111841 3.879853 4.265752 3.405635 8 H 2.127418 1.079925 3.435383 4.320696 4.092675 9 H 3.055084 2.941332 1.081759 2.124284 4.029778 10 H 3.609239 4.029413 2.124284 1.081759 2.941657 11 H 3.481109 4.092676 4.320930 3.435590 1.079925 12 H 2.162254 3.405636 4.266259 3.879861 2.111841 13 H 2.800219 2.813315 3.346467 2.868267 1.081114 14 H 4.189466 4.107782 2.126061 1.080902 3.044004 15 H 3.721306 3.044299 1.080901 2.126060 4.107679 16 H 2.134172 1.081113 2.868298 3.346689 2.813316 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609806 3.396696 3.206037 0.000000 10 H 3.054977 4.182880 4.826566 2.517186 0.000000 11 H 2.127418 4.288978 5.171513 4.827142 3.206718 12 H 1.094332 2.368925 4.288980 4.183815 3.396646 13 H 2.134172 3.859456 3.851489 3.996375 3.215137 14 H 3.720972 5.058824 4.908956 3.099693 1.803895 15 H 4.189726 4.428988 3.323268 1.803895 3.099692 16 H 2.800219 3.097127 1.804642 3.214870 3.996462 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 1.804642 3.097126 0.000000 14 H 3.322956 4.428605 2.709864 0.000000 15 H 4.908857 5.059287 3.604591 2.524269 0.000000 16 H 3.851491 3.859456 2.238657 3.605066 2.710032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804086 2.6154889 1.8531514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8271836267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734510014642E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838146 -0.000002573 0.000133952 2 6 0.001125063 0.000015397 0.000323787 3 6 -0.001906616 -0.000004909 -0.000458888 4 6 -0.001906614 0.000010482 -0.000459074 5 6 0.001124583 -0.000018737 0.000323736 6 6 0.000838072 0.000000175 0.000133964 7 1 0.000058134 -0.000000302 0.000005545 8 1 0.000107890 0.000002354 0.000037847 9 1 -0.000119651 0.000003962 -0.000010243 10 1 -0.000119669 -0.000003616 -0.000010276 11 1 0.000107834 -0.000002673 0.000037848 12 1 0.000058142 0.000000145 0.000005554 13 1 0.000100668 -0.000002754 0.000032296 14 1 -0.000203361 -0.000002784 -0.000064193 15 1 -0.000203351 0.000003387 -0.000064168 16 1 0.000100730 0.000002447 0.000032314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906616 RMS 0.000501008 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 = 0.002830052 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27051 # 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 1.318224 -0.735882 -0.260242 2 6 0 0.723000 -1.507477 0.653415 3 6 0 -1.951908 -0.661180 -0.409688 4 6 0 -1.949865 0.666582 -0.410082 5 6 0 0.727242 1.505461 0.653488 6 6 0 1.320370 0.732238 -0.260155 7 1 0 1.857378 -1.187093 -1.098865 8 1 0 0.739613 -2.586591 0.614857 9 1 0 -1.558481 -1.256782 -1.222518 10 1 0 -1.554603 1.260488 -1.223263 11 1 0 0.747013 2.584527 0.615057 12 1 0 1.860983 1.181969 -1.098633 13 1 0 0.179825 1.118679 1.501719 14 1 0 -2.336020 1.265615 0.402583 15 1 0 -2.339904 -1.258539 0.403332 16 1 0 0.176864 -1.119197 1.501787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274397 3.000256 0.000000 4 C 3.559461 3.605796 1.327764 0.000000 5 C 2.491542 3.012941 3.605902 3.000300 0.000000 6 C 1.468121 2.491542 3.559743 3.274328 1.335821 7 H 1.094334 2.111858 3.906687 4.290178 3.405554 8 H 2.127372 1.079931 3.464273 4.343607 4.092253 9 H 3.077782 2.964309 1.081767 2.124279 4.046470 10 H 3.628503 4.046112 2.124279 1.081767 2.964629 11 H 3.481027 4.092254 4.343834 3.464473 1.079931 12 H 2.162323 3.405554 4.290686 3.906698 2.111858 13 H 2.799974 2.812713 3.371299 2.897404 1.081093 14 H 4.218866 4.136492 2.125998 1.080917 3.082865 15 H 3.754384 3.083163 1.080917 2.125997 4.136383 16 H 2.134099 1.081093 2.897445 3.371531 2.812714 6 7 8 9 10 6 C 0.000000 7 H 2.162324 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.629066 3.418806 3.228866 0.000000 10 H 3.077676 4.200921 4.841707 2.517273 0.000000 11 H 2.127372 4.289004 5.171123 4.842277 3.229541 12 H 1.094334 2.369065 4.289005 4.201856 3.418761 13 H 2.134099 3.859250 3.850833 4.010734 3.233245 14 H 3.754051 5.084753 4.933972 3.099679 1.803888 15 H 4.219125 4.458573 3.360341 1.803889 3.099678 16 H 2.799974 3.097116 1.804599 3.232985 4.010832 11 12 13 14 15 11 H 0.000000 12 H 2.478877 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360025 4.458193 2.749394 0.000000 15 H 4.933867 5.085217 3.634096 2.524158 0.000000 16 H 3.850835 3.859250 2.237878 3.634579 2.749571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794303 2.5683759 1.8298451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5431958434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731910460467E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757439 -0.000000653 0.000123703 2 6 0.000921405 0.000016144 0.000241174 3 6 -0.001626032 -0.000007556 -0.000364398 4 6 -0.001626020 0.000012305 -0.000364562 5 6 0.000920965 -0.000018881 0.000241118 6 6 0.000757415 -0.000001514 0.000123751 7 1 0.000057514 -0.000000528 0.000008020 8 1 0.000086485 0.000002090 0.000028128 9 1 -0.000097445 0.000005413 0.000000828 10 1 -0.000097465 -0.000005127 0.000000800 11 1 0.000086440 -0.000002348 0.000028131 12 1 0.000057537 0.000000371 0.000008039 13 1 0.000080209 -0.000002930 0.000022894 14 1 -0.000179371 -0.000004246 -0.000060283 15 1 -0.000179355 0.000004774 -0.000060261 16 1 0.000080277 0.000002685 0.000022919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626032 RMS 0.000425094 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 = 0.003981199 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53179 # 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 1.328012 -0.735911 -0.258600 2 6 0 0.734426 -1.507250 0.656243 3 6 0 -1.972469 -0.661124 -0.414097 4 6 0 -1.970426 0.666586 -0.414493 5 6 0 0.738662 1.505200 0.656315 6 6 0 1.330158 0.732238 -0.258512 7 1 0 1.866631 -1.187189 -1.097531 8 1 0 0.752212 -2.586389 0.618753 9 1 0 -1.571415 -1.256796 -1.223160 10 1 0 -1.567538 1.260538 -1.223909 11 1 0 0.759606 2.584288 0.618954 12 1 0 1.870241 1.182040 -1.097295 13 1 0 0.190974 1.118236 1.504271 14 1 0 -2.363835 1.265604 0.394725 15 1 0 -2.367718 -1.258445 0.395478 16 1 0 0.188024 -1.118788 1.504344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304988 3.031309 0.000000 4 C 3.587617 3.631564 1.327712 0.000000 5 C 2.491381 3.012453 3.631663 3.031347 0.000000 6 C 1.468150 2.491381 3.587898 3.304920 1.335757 7 H 1.094334 2.111883 3.934783 4.315789 3.405474 8 H 2.127338 1.079937 3.492465 4.366028 4.091784 9 H 3.099738 2.985261 1.081782 2.124277 4.061712 10 H 3.647168 4.061361 2.124277 1.081782 2.985575 11 H 3.480934 4.091785 4.366248 3.492659 1.079937 12 H 2.162396 3.405474 4.316299 3.934798 2.111883 13 H 2.799720 2.812057 3.395106 2.925285 1.081079 14 H 4.250015 4.166092 2.125945 1.080937 3.122711 15 H 3.789365 3.123011 1.080937 2.125944 4.165978 16 H 2.134043 1.081079 2.925338 3.395350 2.812058 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 3.480934 2.478975 0.000000 9 H 3.647729 3.441045 3.249570 0.000000 10 H 3.099634 4.219106 4.855460 2.517337 0.000000 11 H 2.127337 4.289040 5.170682 4.856024 3.250239 12 H 1.094334 2.369233 4.289041 4.220043 3.441005 13 H 2.134043 3.859039 3.850114 4.023142 3.248935 14 H 3.789034 5.112716 4.959615 3.099674 1.803909 15 H 4.250272 4.490420 3.398125 1.803910 3.099674 16 H 2.799719 3.097120 1.804559 3.248684 4.023252 11 12 13 14 15 11 H 0.000000 12 H 2.478975 0.000000 13 H 1.804560 3.097120 0.000000 14 H 3.397806 4.490045 2.789239 0.000000 15 H 4.959505 5.113183 3.664006 2.524052 0.000000 16 H 3.850115 3.859040 2.237026 3.664500 2.789428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792996 2.5224196 1.8067073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2641948421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000315 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703087969E-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=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681968 0.000000619 0.000114318 2 6 0.000750821 0.000012425 0.000172542 3 6 -0.001384437 -0.000011234 -0.000285018 4 6 -0.001384412 0.000015275 -0.000285165 5 6 0.000750423 -0.000014657 0.000172476 6 6 0.000681998 -0.000002568 0.000114400 7 1 0.000056352 -0.000000512 0.000009980 8 1 0.000069421 0.000001570 0.000020152 9 1 -0.000078355 0.000007655 0.000012785 10 1 -0.000078380 -0.000007420 0.000012762 11 1 0.000069388 -0.000001777 0.000020158 12 1 0.000056387 0.000000358 0.000010009 13 1 0.000062527 -0.000002323 0.000014754 14 1 -0.000158161 -0.000006530 -0.000059479 15 1 -0.000158139 0.000006988 -0.000059460 16 1 0.000062598 0.000002130 0.000014787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384437 RMS 0.000360396 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 = 0.006567815 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79306 # 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 1.338358 -0.735936 -0.256802 2 6 0 0.745367 -1.507043 0.658543 3 6 0 -1.993050 -0.661072 -0.418115 4 6 0 -1.991008 0.666594 -0.418513 5 6 0 0.749598 1.504961 0.658614 6 6 0 1.340505 0.732234 -0.256713 7 1 0 1.877227 -1.187280 -1.095538 8 1 0 0.764130 -2.586204 0.621959 9 1 0 -1.582823 -1.256800 -1.222559 10 1 0 -1.578947 1.260574 -1.223313 11 1 0 0.771519 2.584067 0.622162 12 1 0 1.880845 1.182102 -1.095295 13 1 0 0.201018 1.117842 1.505912 14 1 0 -2.393359 1.265599 0.386341 15 1 0 -2.397243 -1.258353 0.387098 16 1 0 0.198083 -1.118425 1.505992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.336151 3.061664 0.000000 4 C 3.616340 3.656842 1.327667 0.000000 5 C 2.491234 3.012007 3.656933 3.061696 0.000000 6 C 1.468172 2.491234 3.616620 3.336085 1.335702 7 H 1.094335 2.111908 3.964195 4.342632 3.405402 8 H 2.127310 1.079944 3.519933 4.387944 4.091355 9 H 3.120462 3.003604 1.081808 2.124276 4.075085 10 H 3.664814 4.074742 2.124276 1.081808 3.003913 11 H 3.480848 4.091355 4.388159 3.520122 1.079944 12 H 2.162460 3.405402 4.343147 3.964218 2.111908 13 H 2.799500 2.811471 3.417653 2.951612 1.081071 14 H 4.283163 4.196813 2.125901 1.080964 3.163796 15 H 3.826517 3.164099 1.080964 2.125901 4.196692 16 H 2.134003 1.081071 2.951681 3.417913 2.811472 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480848 2.479066 0.000000 9 H 3.665373 3.463079 3.267683 0.000000 10 H 3.120362 4.237152 4.867518 2.517377 0.000000 11 H 2.127310 4.289072 5.170276 4.868077 3.268348 12 H 1.094335 2.369385 4.289073 4.238093 3.463049 13 H 2.134003 3.858861 3.849471 4.033060 3.261490 14 H 3.826191 5.143004 4.986144 3.099681 1.803961 15 H 4.283420 4.524859 3.436950 1.803962 3.099681 16 H 2.799500 3.097132 1.804522 3.261252 4.033184 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 1.804523 3.097132 0.000000 14 H 3.436629 4.524493 2.829499 0.000000 15 H 4.986030 5.143476 3.694456 2.523955 0.000000 16 H 3.849472 3.858862 2.236269 3.694964 2.829703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800038 2.4777269 1.7837737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9908955991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000340 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827046212E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612828 0.000001193 0.000105451 2 6 0.000608325 0.000008071 0.000115873 3 6 -0.001177410 -0.000016717 -0.000218483 4 6 -0.001177366 0.000020150 -0.000218613 5 6 0.000607964 -0.000009883 0.000115794 6 6 0.000612907 -0.000002940 0.000105568 7 1 0.000054688 -0.000000367 0.000011662 8 1 0.000055678 0.000001064 0.000013760 9 1 -0.000062705 0.000011185 0.000026735 10 1 -0.000062739 -0.000010987 0.000026715 11 1 0.000055655 -0.000001233 0.000013770 12 1 0.000054737 0.000000216 0.000011703 13 1 0.000047555 -0.000001507 0.000007624 14 1 -0.000138890 -0.000010142 -0.000062620 15 1 -0.000138856 0.000010537 -0.000062606 16 1 0.000047629 0.000001361 0.000007668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177410 RMS 0.000305591 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 = 0.011463442 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05432 # 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 1.349254 -0.735960 -0.254851 2 6 0 0.755751 -1.506875 0.660255 3 6 0 -2.013577 -0.661023 -0.421681 4 6 0 -2.011534 0.666604 -0.422081 5 6 0 0.759975 1.504762 0.660324 6 6 0 1.351403 0.732227 -0.254759 7 1 0 1.889262 -1.187357 -1.092830 8 1 0 0.775353 -2.586054 0.624438 9 1 0 -1.592169 -1.256792 -1.220350 10 1 0 -1.588294 1.260593 -1.221108 11 1 0 0.782739 2.583883 0.624643 12 1 0 1.892893 1.182146 -1.092577 13 1 0 0.209743 1.117530 1.506497 14 1 0 -2.424950 1.265604 0.377199 15 1 0 -2.428834 -1.258264 0.377960 16 1 0 0.206826 -1.118140 1.506587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367800 3.091153 0.000000 4 C 3.645552 3.681485 1.327629 0.000000 5 C 2.491110 3.011639 3.681568 3.091176 0.000000 6 C 1.468189 2.491110 3.645833 3.367737 1.335655 7 H 1.094338 2.111930 3.994950 4.370731 3.405340 8 H 2.127289 1.079951 3.546581 4.409278 4.091002 9 H 3.139335 3.018600 1.081849 2.124277 4.086037 10 H 3.680905 4.085700 2.124278 1.081849 3.018902 11 H 3.480777 4.091002 4.409488 3.546766 1.079951 12 H 2.162512 3.405340 4.371256 3.994985 2.111930 13 H 2.799332 2.811005 3.438644 2.976041 1.081070 14 H 4.318607 4.228902 2.125871 1.081000 3.206416 15 H 3.866160 3.206723 1.081000 2.125870 4.228775 16 H 2.133980 1.081069 2.976132 3.438924 2.811005 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480777 2.479144 0.000000 9 H 3.681464 3.484458 3.282581 0.000000 10 H 3.139238 4.254681 4.877454 2.517388 0.000000 11 H 2.127289 4.289098 5.169943 4.878009 3.283243 12 H 1.094338 2.369506 4.289098 4.255632 3.484442 13 H 2.133980 3.858729 3.848958 4.039800 3.270051 14 H 3.865838 5.175947 5.013814 3.099705 1.804052 15 H 4.318863 4.562259 3.477152 1.804053 3.099704 16 H 2.799332 3.097152 1.804489 3.269831 4.039944 11 12 13 14 15 11 H 0.000000 12 H 2.479144 0.000000 13 H 1.804490 3.097152 0.000000 14 H 3.476831 4.561905 2.870340 0.000000 15 H 5.013696 5.176427 3.725598 2.523871 0.000000 16 H 3.848958 3.858729 2.235672 3.726123 2.870563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816121 2.4344397 1.7611170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7245930276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000363 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228147312E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550489 0.000000939 0.000097235 2 6 0.000489848 0.000005059 0.000069059 3 6 -0.001001044 -0.000025172 -0.000162793 4 6 -0.001000974 0.000028088 -0.000162912 5 6 0.000489508 -0.000006526 0.000068962 6 6 0.000550628 -0.000002501 0.000097390 7 1 0.000052556 -0.000000128 0.000013337 8 1 0.000044529 0.000000711 0.000008729 9 1 -0.000051203 0.000016771 0.000044291 10 1 -0.000051254 -0.000016596 0.000044278 11 1 0.000044518 -0.000000847 0.000008743 12 1 0.000052617 -0.000000020 0.000013396 13 1 0.000035181 -0.000000733 0.000001185 14 1 -0.000120354 -0.000015873 -0.000071079 15 1 -0.000120304 0.000016200 -0.000071068 16 1 0.000035261 0.000000626 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001044 RMS 0.000259592 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 = 0.020500649 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31555 # 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 1.360679 -0.735983 -0.252759 2 6 0 0.765480 -1.506745 0.661317 3 6 0 -2.033935 -0.660977 -0.424722 4 6 0 -2.031893 0.666617 -0.425125 5 6 0 0.769697 1.504603 0.661383 6 6 0 1.362832 0.732217 -0.252663 7 1 0 1.902812 -1.187419 -1.089351 8 1 0 0.785829 -2.585940 0.626157 9 1 0 -1.598811 -1.256772 -1.216067 10 1 0 -1.594937 1.260592 -1.216829 11 1 0 0.793213 2.583739 0.626366 12 1 0 1.906462 1.182171 -1.089082 13 1 0 0.216927 1.117298 1.505873 14 1 0 -2.458998 1.265619 0.366992 15 1 0 -2.462881 -1.258181 0.367757 16 1 0 0.214034 -1.117932 1.505978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399795 3.119541 0.000000 4 C 3.675125 3.705288 1.327596 0.000000 5 C 2.491012 3.011351 3.705363 3.119555 0.000000 6 C 1.468202 2.491012 3.675408 3.399736 1.335616 7 H 1.094344 2.111949 4.027015 4.400063 3.405290 8 H 2.127273 1.079960 3.572241 4.429885 4.090727 9 H 3.155593 3.029345 1.081912 2.124283 4.093879 10 H 3.694781 4.093550 2.124283 1.081912 3.029639 11 H 3.480722 4.090727 4.430093 3.572423 1.079960 12 H 2.162551 3.405290 4.400602 4.027068 2.111949 13 H 2.799215 2.810656 3.457722 2.998176 1.081075 14 H 4.356654 4.262616 2.125855 1.081051 3.250884 15 H 3.908624 3.251196 1.081050 2.125855 4.262481 16 H 2.133972 1.081074 2.998296 3.458029 2.810656 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480722 2.479210 0.000000 9 H 3.695343 3.504601 3.293477 0.000000 10 H 3.155502 4.271212 4.884716 2.517367 0.000000 11 H 2.127273 4.289117 5.169684 4.885270 3.294138 12 H 1.094344 2.369593 4.289117 4.272178 3.504606 13 H 2.133971 3.858642 3.848574 4.042533 3.273605 14 H 3.908309 5.211882 5.042874 3.099751 1.804194 15 H 4.356912 4.602982 3.519067 1.804195 3.099751 16 H 2.799215 3.097181 1.804462 3.273410 4.042700 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 1.804463 3.097181 0.000000 14 H 3.518748 4.602647 2.911980 0.000000 15 H 5.042754 5.212375 3.757603 2.523803 0.000000 16 H 3.848575 3.858642 2.235231 3.758152 2.912231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842570 2.3927557 1.7388510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672336861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724857684496E-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=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495020 -0.000000290 0.000090098 2 6 0.000392095 0.000004109 0.000030029 3 6 -0.000851953 -0.000038300 -0.000116223 4 6 -0.000851842 0.000040779 -0.000116332 5 6 0.000391766 -0.000005298 0.000029909 6 6 0.000495220 -0.000001099 0.000090303 7 1 0.000049977 0.000000229 0.000015298 8 1 0.000035473 0.000000547 0.000004805 9 1 -0.000045136 0.000025540 0.000067675 10 1 -0.000045212 -0.000025367 0.000067668 11 1 0.000035468 -0.000000658 0.000004821 12 1 0.000050044 -0.000000375 0.000015381 13 1 0.000025287 -0.000000036 -0.000004902 14 1 -0.000100824 -0.000024862 -0.000086859 15 1 -0.000100748 0.000025116 -0.000086855 16 1 0.000025365 -0.000000036 -0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851953 RMS 0.000221632 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 = 0.036690577 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57675 # 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 1.372581 -0.736004 -0.250545 2 6 0 0.774441 -1.506647 0.661663 3 6 0 -2.053965 -0.660933 -0.427159 4 6 0 -2.051923 0.666632 -0.427563 5 6 0 0.778649 1.504478 0.661727 6 6 0 1.374740 0.732205 -0.250443 7 1 0 1.917899 -1.187470 -1.085059 8 1 0 0.795472 -2.585857 0.627088 9 1 0 -1.602043 -1.256737 -1.209152 10 1 0 -1.598169 1.260567 -1.209918 11 1 0 0.802856 2.583627 0.627301 12 1 0 1.921578 1.182179 -1.084769 13 1 0 0.222356 1.117131 1.503896 14 1 0 -2.495862 1.265648 0.355328 15 1 0 -2.499745 -1.258102 0.356097 16 1 0 0.219494 -1.117783 1.504020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431915 3.146529 0.000000 4 C 3.704855 3.727988 1.327567 0.000000 5 C 2.490935 3.011128 3.728053 3.146534 0.000000 6 C 1.468211 2.490935 3.705142 3.431864 1.335584 7 H 1.094353 2.111968 4.060268 4.430517 3.405251 8 H 2.127263 1.079969 3.596673 4.449566 4.090517 9 H 3.168355 3.034811 1.082002 2.124293 4.097827 10 H 3.705678 4.097507 2.124294 1.082002 3.035096 11 H 3.480682 4.090517 4.449773 3.596856 1.079969 12 H 2.162581 3.405251 4.431078 4.060346 2.111968 13 H 2.799141 2.810403 3.474495 3.017586 1.081087 14 H 4.397561 4.298180 2.125859 1.081121 3.297475 15 H 3.954176 3.297793 1.081120 2.125858 4.298038 16 H 2.133978 1.081086 3.017744 3.474836 2.810403 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480682 2.479270 0.000000 9 H 3.706244 3.522809 3.299456 0.000000 10 H 3.168272 4.286164 4.888669 2.517307 0.000000 11 H 2.127263 4.289134 5.169489 4.889222 3.300119 12 H 1.094353 2.369652 4.289134 4.287153 3.522843 13 H 2.133978 3.858593 3.848295 4.040335 3.271035 14 H 3.953869 5.251075 5.073542 3.099829 1.804404 15 H 4.397823 4.647311 3.562979 1.804405 3.099829 16 H 2.799141 3.097220 1.804440 3.270872 4.040533 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 1.804441 3.097220 0.000000 14 H 3.562665 4.647001 2.954653 0.000000 15 H 5.073422 5.251587 3.790647 2.523754 0.000000 16 H 3.848296 3.858594 2.234915 3.791226 2.954941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881060 2.3529436 1.7171340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214482432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671343149E-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446256 -0.000002666 0.000084560 2 6 0.000312423 0.000005311 -0.000003051 3 6 -0.000727236 -0.000058263 -0.000077329 4 6 -0.000727065 0.000060378 -0.000077435 5 6 0.000312089 -0.000006283 -0.000003206 6 6 0.000446522 0.000001439 0.000084823 7 1 0.000046945 0.000000743 0.000017796 8 1 0.000028143 0.000000566 0.000001738 9 1 -0.000046500 0.000038935 0.000099532 10 1 -0.000046616 -0.000038736 0.000099535 11 1 0.000028144 -0.000000657 0.000001761 12 1 0.000047016 -0.000000890 0.000017915 13 1 0.000017752 0.000000648 -0.000010949 14 1 -0.000077909 -0.000038574 -0.000112428 15 1 -0.000077792 0.000038738 -0.000112433 16 1 0.000017828 -0.000000689 -0.000010828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727236 RMS 0.000191462 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 = 0.064448879 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83791 # 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 1.384859 -0.736026 -0.248235 2 6 0 0.782512 -1.506574 0.661243 3 6 0 -2.073453 -0.660893 -0.428916 4 6 0 -2.071411 0.666649 -0.429322 5 6 0 0.786710 1.504381 0.661302 6 6 0 1.387027 0.732191 -0.248126 7 1 0 1.934456 -1.187512 -1.079942 8 1 0 0.804184 -2.585797 0.627206 9 1 0 -1.601201 -1.256685 -1.198989 10 1 0 -1.597328 1.260514 -1.199759 11 1 0 0.811572 2.583541 0.627426 12 1 0 1.938174 1.182175 -1.079622 13 1 0 0.225856 1.117012 1.500457 14 1 0 -2.535761 1.265691 0.341753 15 1 0 -2.539643 -1.258031 0.342526 16 1 0 0.223036 -1.117676 1.500610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463843 3.171775 0.000000 4 C 3.734446 3.749281 1.327543 0.000000 5 C 2.490875 3.010957 3.749335 3.171768 0.000000 6 C 1.468218 2.490875 3.734741 3.463802 1.335559 7 H 1.094364 2.111989 4.094447 4.461859 3.405222 8 H 2.127260 1.079978 3.619591 4.468076 4.090357 9 H 3.176724 3.033974 1.082129 2.124311 4.097107 10 H 3.712817 4.096797 2.124312 1.082129 3.034247 11 H 3.480655 4.090357 4.468285 3.619777 1.079978 12 H 2.162604 3.405222 4.462451 4.094561 2.111990 13 H 2.799100 2.810222 3.488588 3.033861 1.081107 14 H 4.441420 4.335719 2.125884 1.081216 3.346326 15 H 4.002899 3.346650 1.081216 2.125883 4.335569 16 H 2.133998 1.081107 3.034070 3.488974 2.810222 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 3.713392 3.538337 3.299607 0.000000 10 H 3.176650 4.298917 4.888678 2.517203 0.000000 11 H 2.127260 4.289150 5.169343 4.889234 3.300274 12 H 1.094364 2.369690 4.289150 4.299938 3.538410 13 H 2.133998 3.858575 3.848094 4.032318 3.261252 14 H 4.002605 5.293605 5.105945 3.099947 1.804700 15 H 4.441688 4.695311 3.609042 1.804700 3.099946 16 H 2.799100 3.097270 1.804425 3.261135 4.032556 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 1.804426 3.097270 0.000000 14 H 3.608736 4.695037 2.998538 0.000000 15 H 5.105828 5.294143 3.824868 2.523725 0.000000 16 H 3.848094 3.858576 2.234690 3.825486 2.998875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933247 2.3153358 1.6961654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904329805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000415 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722628451863E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403933 -0.000006206 0.000080952 2 6 0.000248642 0.000008455 -0.000031570 3 6 -0.000624387 -0.000087139 -0.000044963 4 6 -0.000624129 0.000088953 -0.000045074 5 6 0.000248287 -0.000009271 -0.000031775 6 6 0.000404276 0.000005140 0.000081294 7 1 0.000043490 0.000001438 0.000020961 8 1 0.000022263 0.000000735 -0.000000674 9 1 -0.000057819 0.000058352 0.000142056 10 1 -0.000057995 -0.000058088 0.000142071 11 1 0.000022271 -0.000000813 -0.000000643 12 1 0.000043560 -0.000001591 0.000021137 13 1 0.000012423 0.000001380 -0.000017129 14 1 -0.000048740 -0.000058411 -0.000149838 15 1 -0.000048563 0.000058458 -0.000149855 16 1 0.000012490 -0.000001393 -0.000016950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624387 RMS 0.000169638 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 = 0.106145284 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09903 # 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 1.397360 -0.736046 -0.245866 2 6 0 0.789596 -1.506518 0.660038 3 6 0 -2.092162 -0.660855 -0.429944 4 6 0 -2.090120 0.666665 -0.430353 5 6 0 0.793782 1.504304 0.660091 6 6 0 1.399542 0.732176 -0.245746 7 1 0 1.952286 -1.187548 -1.074035 8 1 0 0.811882 -2.585755 0.626513 9 1 0 -1.595862 -1.256615 -1.185009 10 1 0 -1.591990 1.260431 -1.185783 11 1 0 0.819277 2.583476 0.626743 12 1 0 1.956060 1.182162 -1.073673 13 1 0 0.227358 1.116928 1.495530 14 1 0 -2.578623 1.265748 0.325796 15 1 0 -2.582504 -1.257966 0.326573 16 1 0 0.224593 -1.117599 1.495721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495182 3.194955 0.000000 4 C 3.763529 3.768879 1.327522 0.000000 5 C 2.490829 3.010825 3.768920 3.194933 0.000000 6 C 1.468224 2.490829 3.763835 3.495155 1.335539 7 H 1.094377 2.112013 4.129143 4.493716 3.405201 8 H 2.127264 1.079988 3.640716 4.485178 4.090237 9 H 3.179994 3.026064 1.082297 2.124336 4.091145 10 H 3.715586 4.090846 2.124336 1.082297 3.026323 11 H 3.480639 4.090237 4.485393 3.640908 1.079988 12 H 2.162622 3.405201 4.494351 4.129306 2.112014 13 H 2.799085 2.810094 3.499734 3.046714 1.081136 14 H 4.488030 4.375166 2.125932 1.081340 3.397319 15 H 4.054553 3.397652 1.081339 2.125931 4.375006 16 H 2.134031 1.081135 3.046991 3.500180 2.810094 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.480639 2.479389 0.000000 9 H 3.716174 3.550556 3.293244 0.000000 10 H 3.179935 4.308943 4.884278 2.517049 0.000000 11 H 2.127264 4.289169 5.169236 4.884838 3.293920 12 H 1.094378 2.369713 4.289169 4.310009 3.550684 13 H 2.134031 3.858582 3.847951 4.017851 3.243464 14 H 4.054275 5.339225 5.140042 3.100107 1.805088 15 H 4.488307 4.746681 3.657163 1.805088 3.100107 16 H 2.799085 3.097332 1.804415 3.243409 4.018142 11 12 13 14 15 11 H 0.000000 12 H 2.479389 0.000000 13 H 1.804417 3.097332 0.000000 14 H 3.656870 4.746456 3.043674 0.000000 15 H 5.139931 5.339801 3.860299 2.523717 0.000000 16 H 3.847951 3.858583 2.234529 3.860970 3.044077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000315 2.2802703 1.6761598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774828751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000422 0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691950579E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367745 -0.000010690 0.000079232 2 6 0.000198811 0.000013053 -0.000056270 3 6 -0.000541113 -0.000125606 -0.000018279 4 6 -0.000540744 0.000127180 -0.000018400 5 6 0.000198418 -0.000013771 -0.000056548 6 6 0.000368186 0.000009786 0.000079687 7 1 0.000039727 0.000002280 0.000024677 8 1 0.000017622 0.000001010 -0.000002578 9 1 -0.000081233 0.000084243 0.000195144 10 1 -0.000081488 -0.000083870 0.000195173 11 1 0.000017639 -0.000001080 -0.000002534 12 1 0.000039790 -0.000002448 0.000024936 13 1 0.000009035 0.000002170 -0.000023349 14 1 -0.000010869 -0.000084826 -0.000198888 15 1 -0.000010614 0.000084720 -0.000198920 16 1 0.000009089 -0.000002152 -0.000023084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541113 RMS 0.000157497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169644933 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36013 # 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 1.409897 -0.736066 -0.243472 2 6 0 0.795661 -1.506477 0.658087 3 6 0 -2.109888 -0.660820 -0.430248 4 6 0 -2.107847 0.666682 -0.430659 5 6 0 0.799832 1.504244 0.658130 6 6 0 1.412099 0.732161 -0.243337 7 1 0 1.971068 -1.187580 -1.067437 8 1 0 0.818539 -2.585728 0.625057 9 1 0 -1.586063 -1.256523 -1.166827 10 1 0 -1.582193 1.260316 -1.167604 11 1 0 0.825949 2.583428 0.625302 12 1 0 1.974920 1.182141 -1.067016 13 1 0 0.226953 1.116873 1.489205 14 1 0 -2.623990 1.265818 0.307068 15 1 0 -2.627870 -1.257909 0.307848 16 1 0 0.224265 -1.117544 1.489451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525541 3.215871 0.000000 4 C 3.791737 3.786601 1.327504 0.000000 5 C 2.490795 3.010724 3.786627 3.215831 0.000000 6 C 1.468229 2.490795 3.792061 3.525535 1.335525 7 H 1.094392 2.112039 4.163855 4.525630 3.405186 8 H 2.127274 1.079999 3.659867 4.500716 4.090148 9 H 3.177930 3.010880 1.082498 2.124364 4.079804 10 H 3.713781 4.079520 2.124364 1.082498 3.011121 11 H 3.480633 4.090148 4.500941 3.660072 1.079999 12 H 2.162636 3.405186 4.526327 4.164089 2.112040 13 H 2.799091 2.810009 3.507894 3.056115 1.081171 14 H 4.536836 4.416202 2.125998 1.081484 3.450021 15 H 4.108508 3.450365 1.081483 2.125998 4.416030 16 H 2.134074 1.081170 3.056487 3.508423 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 3.480633 2.479451 0.000000 9 H 3.714387 3.559187 3.280205 0.000000 10 H 3.177892 4.316004 4.875367 2.516843 0.000000 11 H 2.127274 4.289191 5.169161 4.875936 3.280896 12 H 1.094393 2.369724 4.289191 4.317134 3.559393 13 H 2.134075 3.858608 3.847853 3.996816 3.217486 14 H 4.108253 5.387298 5.175570 3.100300 1.805555 15 H 4.537128 4.800686 3.706948 1.805555 3.100300 16 H 2.799091 3.097402 1.804411 3.217517 3.997180 11 12 13 14 15 11 H 0.000000 12 H 2.479451 0.000000 13 H 1.804413 3.097404 0.000000 14 H 3.706676 4.800529 3.089904 0.000000 15 H 5.175472 5.387928 3.896820 2.523730 0.000000 16 H 3.847853 3.858609 2.234419 3.897563 3.090398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082495 2.2479764 1.6572898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850793920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000422 0.000001 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829365105E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337332 -0.000015510 0.000078880 2 6 0.000161076 0.000018265 -0.000077135 3 6 -0.000475177 -0.000171336 0.000003267 4 6 -0.000474675 0.000172719 0.000003128 5 6 0.000160629 -0.000018950 -0.000077517 6 6 0.000337892 0.000014788 0.000079497 7 1 0.000035896 0.000003163 0.000028498 8 1 0.000014038 0.000001323 -0.000004077 9 1 -0.000116860 0.000115035 0.000254440 10 1 -0.000117208 -0.000114510 0.000254487 11 1 0.000014058 -0.000001391 -0.000004016 12 1 0.000035936 -0.000003358 0.000028881 13 1 0.000007202 0.000002953 -0.000029166 14 1 0.000036146 -0.000116230 -0.000255172 15 1 0.000036495 0.000115938 -0.000255221 16 1 0.000007221 -0.000002897 -0.000028774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475177 RMS 0.000155807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248366157 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62124 # 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 1.422299 -0.736087 -0.241087 2 6 0 0.800776 -1.506447 0.655490 3 6 0 -2.126542 -0.660788 -0.429900 4 6 0 -2.124502 0.666698 -0.430312 5 6 0 0.804928 1.504199 0.655522 6 6 0 1.424526 0.732146 -0.240932 7 1 0 1.990407 -1.187609 -1.060300 8 1 0 0.824226 -2.585712 0.622942 9 1 0 -1.572423 -1.256410 -1.144369 10 1 0 -1.568555 1.260171 -1.145150 11 1 0 0.831655 2.583395 0.623205 12 1 0 1.994364 1.182115 -1.059799 13 1 0 0.224926 1.116842 1.481699 14 1 0 -2.671055 1.265898 0.285346 15 1 0 -2.674934 -1.257860 0.286130 16 1 0 0.222337 -1.117510 1.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554657 3.234563 0.000000 4 C 3.818822 3.802470 1.327488 0.000000 5 C 2.490770 3.010649 3.802476 3.234501 0.000000 6 C 1.468234 2.490770 3.819169 3.554679 1.335514 7 H 1.094408 2.112064 4.198120 4.557171 3.405177 8 H 2.127288 1.080010 3.677069 4.514700 4.090087 9 H 3.170964 2.988994 1.082718 2.124386 4.063541 10 H 3.707773 4.063276 2.124386 1.082718 2.989211 11 H 3.480635 4.090086 4.514940 3.677293 1.080010 12 H 2.162647 3.405177 4.557952 4.198447 2.112065 13 H 2.799114 2.809959 3.513343 3.062389 1.081211 14 H 4.587005 4.458309 2.126074 1.081632 3.503752 15 H 4.163834 3.504109 1.081632 2.126074 4.458122 16 H 2.134124 1.081209 3.062884 3.513981 2.809958 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 3.708403 3.564486 3.261037 0.000000 10 H 3.170954 4.320305 4.862341 2.516584 0.000000 11 H 2.127287 4.289215 5.169112 4.862922 3.261749 12 H 1.094409 2.369727 4.289214 4.321518 3.564795 13 H 2.134125 3.858649 3.847796 3.969764 3.183936 14 H 4.163609 5.436882 5.212088 3.100502 1.806061 15 H 4.587317 4.856255 3.757759 1.806061 3.100502 16 H 2.799114 3.097478 1.804412 3.184081 3.970223 11 12 13 14 15 11 H 0.000000 12 H 2.479512 0.000000 13 H 1.804414 3.097480 0.000000 14 H 3.757516 4.856188 3.136907 0.000000 15 H 5.212007 5.437585 3.934181 2.523761 0.000000 16 H 3.847794 3.858651 2.234353 3.935019 3.137519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178767 2.2184452 1.6396156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138210511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000416 0.000001 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720014643468E-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=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312180 -0.000019866 0.000079047 2 6 0.000133636 0.000023049 -0.000093552 3 6 -0.000424311 -0.000218726 0.000019943 4 6 -0.000423674 0.000219962 0.000019783 5 6 0.000133123 -0.000023752 -0.000094063 6 6 0.000312869 0.000019333 0.000079863 7 1 0.000032312 0.000003939 0.000031788 8 1 0.000011373 0.000001598 -0.000005215 9 1 -0.000161609 0.000146928 0.000311449 10 1 -0.000162052 -0.000146223 0.000311511 11 1 0.000011397 -0.000001668 -0.000005135 12 1 0.000032321 -0.000004170 0.000032324 13 1 0.000006408 0.000003613 -0.000033910 14 1 0.000089598 -0.000148823 -0.000310202 15 1 0.000090043 0.000148325 -0.000310267 16 1 0.000006387 -0.000003519 -0.000033366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424311 RMS 0.000162570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333207739 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88240 # 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 1.434455 -0.736107 -0.238729 2 6 0 0.805118 -1.506428 0.652399 3 6 0 -2.142197 -0.660758 -0.429032 4 6 0 -2.140158 0.666714 -0.429447 5 6 0 0.809247 1.504167 0.652415 6 6 0 1.436716 0.732131 -0.238547 7 1 0 2.009933 -1.187635 -1.052799 8 1 0 0.829112 -2.585708 0.620313 9 1 0 -1.556075 -1.256277 -1.117920 10 1 0 -1.552209 1.260000 -1.118704 11 1 0 0.836569 2.583376 0.620600 12 1 0 2.014026 1.182085 -1.052193 13 1 0 0.221711 1.116835 1.473319 14 1 0 -2.718837 1.265986 0.260637 15 1 0 -2.722713 -1.257818 0.261425 16 1 0 0.219251 -1.117495 1.473736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582503 3.251357 0.000000 4 C 3.844754 3.816751 1.327473 0.000000 5 C 2.490753 3.010598 3.816733 3.251267 0.000000 6 C 1.468240 2.490753 3.845132 3.582562 1.335504 7 H 1.094423 2.112086 4.231651 4.588075 3.405172 8 H 2.127303 1.080023 3.692592 4.527340 4.090049 9 H 3.160193 2.961729 1.082935 2.124392 4.043375 10 H 3.698508 4.043133 2.124392 1.082935 2.961917 11 H 3.480643 4.090049 4.527602 3.692843 1.080023 12 H 2.162657 3.405172 4.588964 4.232099 2.112088 13 H 2.799152 2.809944 3.516652 3.066195 1.081253 14 H 4.637625 4.500891 2.126147 1.081763 3.557751 15 H 4.219523 3.558126 1.081763 2.126146 4.500686 16 H 2.134178 1.081251 3.066851 3.517430 2.809942 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479566 0.000000 9 H 3.699170 3.567263 3.236967 0.000000 10 H 3.160221 4.322513 4.846064 2.516280 0.000000 11 H 2.127303 4.289238 5.169089 4.846661 3.237709 12 H 1.094424 2.369723 4.289238 4.323835 3.567706 13 H 2.134179 3.858703 3.847776 3.937855 3.144181 14 H 4.219337 5.486951 5.249081 3.100684 1.806554 15 H 4.637965 4.912234 3.808878 1.806555 3.100684 16 H 2.799152 3.097554 1.804414 3.144475 3.938439 11 12 13 14 15 11 H 0.000000 12 H 2.479567 0.000000 13 H 1.804417 3.097557 0.000000 14 H 3.808674 4.912285 3.184284 0.000000 15 H 5.249025 5.487751 3.972065 2.523807 0.000000 16 H 3.847774 3.858705 2.234331 3.973028 3.185049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286943 2.1913631 1.6230418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617878498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230130414E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291457 -0.000023072 0.000078912 2 6 0.000114933 0.000026555 -0.000104701 3 6 -0.000386259 -0.000260727 0.000031789 4 6 -0.000385514 0.000261854 0.000031601 5 6 0.000114344 -0.000027322 -0.000105372 6 6 0.000292296 0.000022741 0.000079973 7 1 0.000029188 0.000004479 0.000033980 8 1 0.000009506 0.000001777 -0.000006007 9 1 -0.000209640 0.000175126 0.000356511 10 1 -0.000210167 -0.000174234 0.000356579 11 1 0.000009535 -0.000001855 -0.000005902 12 1 0.000029162 -0.000004758 0.000034703 13 1 0.000006244 0.000004058 -0.000037009 14 1 0.000144105 -0.000177826 -0.000354350 15 1 0.000144634 0.000177123 -0.000354426 16 1 0.000006176 -0.000003919 -0.000036280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386259 RMS 0.000173003 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 = 0.420210343 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 1.434089 -0.736107 -0.238854 2 6 0 0.805068 -1.506426 0.652452 3 6 0 -2.141807 -0.660759 -0.428969 4 6 0 -2.139768 0.666714 -0.429383 5 6 0 0.809197 1.504165 0.652467 6 6 0 1.436349 0.732132 -0.238673 7 1 0 2.009262 -1.187636 -1.053090 8 1 0 0.829034 -2.585707 0.620354 9 1 0 -1.554724 -1.256257 -1.115857 10 1 0 -1.550859 1.259977 -1.116642 11 1 0 0.836490 2.583374 0.620640 12 1 0 2.013350 1.182089 -1.052485 13 1 0 0.221996 1.116832 1.473561 14 1 0 -2.719409 1.265977 0.258689 15 1 0 -2.723285 -1.257809 0.259477 16 1 0 0.219532 -1.117493 1.473976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581739 3.250953 0.000000 4 C 3.844042 3.816407 1.327475 0.000000 5 C 2.490735 3.010594 3.816389 3.250864 0.000000 6 C 1.468241 2.490735 3.844419 3.581796 1.335472 7 H 1.094387 2.112009 4.230662 4.587164 3.405125 8 H 2.127286 1.080024 3.692208 4.527027 4.090046 9 H 3.157957 2.959412 1.082174 2.123992 4.041661 10 H 3.696590 4.041419 2.123992 1.082174 2.959601 11 H 3.480634 4.090045 4.527288 3.692458 1.080024 12 H 2.162640 3.405124 4.588049 4.231106 2.112009 13 H 2.799093 2.809925 3.516677 3.066224 1.081215 14 H 4.637611 4.501467 2.125749 1.080992 3.558490 15 H 4.219510 3.558864 1.080992 2.125749 4.501263 16 H 2.134102 1.081214 3.066876 3.517452 2.809924 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 3.697251 3.565199 3.234837 0.000000 10 H 3.157984 4.320800 4.844619 2.516237 0.000000 11 H 2.127286 4.289206 5.169086 4.845214 3.235578 12 H 1.094387 2.369728 4.289204 4.322118 3.565637 13 H 2.134102 3.858609 3.847759 3.936163 3.142078 14 H 4.219323 5.486466 5.249545 3.099602 1.804738 15 H 4.637950 4.911696 3.809530 1.804739 3.099602 16 H 2.799093 3.097437 1.804388 3.142368 3.936744 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 1.804390 3.097438 0.000000 14 H 3.809326 4.911744 3.185910 0.000000 15 H 5.249489 5.487264 3.973362 2.523789 0.000000 16 H 3.847758 3.858610 2.234327 3.974321 3.186671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289003 2.1921399 1.6234374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730957025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215280873E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305995 -0.000000564 0.000059155 2 6 0.000104248 0.000000374 -0.000083490 3 6 -0.000389054 0.000000247 0.000027741 4 6 -0.000389090 0.000000887 0.000027682 5 6 0.000103584 -0.000000693 -0.000083957 6 6 0.000306977 -0.000000311 0.000059938 7 1 0.000041577 -0.000000039 0.000016246 8 1 0.000009864 -0.000000002 -0.000006064 9 1 0.000037605 0.000000728 0.000063645 10 1 0.000037596 -0.000000812 0.000063636 11 1 0.000009933 -0.000000028 -0.000006004 12 1 0.000041905 -0.000000079 0.000016505 13 1 -0.000007481 0.000000029 -0.000018580 14 1 -0.000103247 -0.000000221 -0.000059061 15 1 -0.000103239 0.000000497 -0.000059051 16 1 -0.000007173 -0.000000012 -0.000018342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389090 RMS 0.000109846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625302 Magnitude of analytic gradient = 0.0007610322 Magnitude of difference = 0.0000048480 Angle between gradients (degrees)= 0.3468 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 = 0.693043166 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14360 # 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 1.446348 -0.736127 -0.236413 2 6 0 0.808963 -1.506420 0.648988 3 6 0 -2.157111 -0.660729 -0.427804 4 6 0 -2.155074 0.666728 -0.428221 5 6 0 0.813062 1.504146 0.648982 6 6 0 1.448654 0.732117 -0.236196 7 1 0 2.029359 -1.187658 -1.045123 8 1 0 0.833462 -2.585715 0.617330 9 1 0 -1.538522 -1.256129 -1.088082 10 1 0 -1.534661 1.259812 -1.088872 11 1 0 0.840956 2.583369 0.617649 12 1 0 2.033628 1.182054 -1.044379 13 1 0 0.217850 1.116851 1.464412 14 1 0 -2.766352 1.266079 0.233213 15 1 0 -2.770224 -1.257785 0.234007 16 1 0 0.215554 -1.117502 1.464956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 3.609326 3.266844 0.000000 4 C 3.869759 3.829944 1.327459 0.000000 5 C 2.490743 3.010569 3.829893 3.266721 0.000000 6 C 1.468246 2.490743 3.870178 3.609433 1.335495 7 H 1.094438 2.112105 4.264419 4.618311 3.405171 8 H 2.127318 1.080037 3.706940 4.539043 4.090035 9 H 3.147252 2.930997 1.083107 2.124366 4.020754 10 H 3.687395 4.020544 2.124367 1.083107 2.931150 11 H 3.480657 4.090034 4.539333 3.707229 1.080037 12 H 2.162666 3.405170 4.619340 4.265025 2.112107 13 H 2.799204 2.809961 3.518624 3.068459 1.081296 14 H 4.687881 4.543402 2.126196 1.081840 3.611336 15 H 4.274682 3.611733 1.081840 2.126195 4.543172 16 H 2.134235 1.081293 3.069320 3.519585 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162665 0.000000 8 H 3.480657 2.479613 0.000000 9 H 3.688096 3.568796 3.209756 0.000000 10 H 3.147330 4.323687 4.827754 2.515944 0.000000 11 H 2.127318 4.289261 5.169089 4.828372 3.210541 12 H 1.094439 2.369716 4.289260 4.325147 3.569413 13 H 2.134237 3.858769 3.847795 3.902705 3.100160 14 H 4.274545 5.536589 5.286069 3.100794 1.806935 15 H 4.688255 4.967604 3.859649 1.806935 3.100794 16 H 2.799204 3.097629 1.804419 3.100646 3.903449 11 12 13 14 15 11 H 0.000000 12 H 2.479614 0.000000 13 H 1.804423 3.097634 0.000000 14 H 3.859497 4.967808 3.231653 0.000000 15 H 5.286044 5.537516 4.010160 2.523867 0.000000 16 H 3.847792 3.858771 2.234355 4.011286 3.232613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403932 2.1661253 1.6073157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246030014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000408 0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466967535E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273747 -0.000025115 0.000078172 2 6 0.000103870 0.000028728 -0.000110192 3 6 -0.000358760 -0.000284844 0.000038631 4 6 -0.000357984 0.000285891 0.000038416 5 6 0.000103193 -0.000029615 -0.000111056 6 6 0.000274766 0.000025014 0.000079546 7 1 0.000026401 0.000004780 0.000034973 8 1 0.000008336 0.000001873 -0.000006445 9 1 -0.000246934 0.000191043 0.000374771 10 1 -0.000247497 -0.000190000 0.000374822 11 1 0.000008372 -0.000001962 -0.000006308 12 1 0.000026329 -0.000005121 0.000035926 13 1 0.000006631 0.000004295 -0.000038408 14 1 0.000186229 -0.000194608 -0.000372664 15 1 0.000186798 0.000193743 -0.000372733 16 1 0.000006501 -0.000004102 -0.000037453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374822 RMS 0.000179129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462238258 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 1.445909 -0.736127 -0.236571 2 6 0 0.808918 -1.506417 0.649064 3 6 0 -2.156657 -0.660730 -0.427732 4 6 0 -2.154620 0.666728 -0.428149 5 6 0 0.813018 1.504144 0.649059 6 6 0 1.448212 0.732119 -0.236355 7 1 0 2.028541 -1.187660 -1.045501 8 1 0 0.833388 -2.585713 0.617391 9 1 0 -1.537129 -1.256107 -1.085786 10 1 0 -1.533268 1.259788 -1.086576 11 1 0 0.840880 2.583368 0.617710 12 1 0 2.032803 1.182058 -1.044759 13 1 0 0.218217 1.116849 1.464735 14 1 0 -2.766845 1.266068 0.231039 15 1 0 -2.770717 -1.257773 0.231832 16 1 0 0.215915 -1.117500 1.465275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608422 3.266391 0.000000 4 C 3.868916 3.829557 1.327460 0.000000 5 C 2.490724 3.010564 3.829508 3.266270 0.000000 6 C 1.468248 2.490724 3.869333 3.608526 1.335460 7 H 1.094399 2.112021 4.263236 4.617220 3.405119 8 H 2.127299 1.080038 3.706509 4.538692 4.090031 9 H 3.144846 2.928531 1.082277 2.123930 4.018938 10 H 3.685333 4.018728 2.123930 1.082277 2.928686 11 H 3.480647 4.090030 4.538981 3.706798 1.080038 12 H 2.162648 3.405118 4.618243 4.263835 2.112022 13 H 2.799141 2.809941 3.518699 3.068546 1.081256 14 H 4.687722 4.543952 2.125761 1.080997 3.612041 15 H 4.274511 3.612436 1.080997 2.125760 4.543724 16 H 2.134154 1.081254 3.069400 3.519654 2.809940 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 3.686033 3.566555 3.207494 0.000000 10 H 3.144923 4.321826 4.826225 2.515898 0.000000 11 H 2.127299 4.289226 5.169086 4.826840 3.208276 12 H 1.094399 2.369722 4.289224 4.323280 3.567164 13 H 2.134154 3.858668 3.847778 3.900938 3.097954 14 H 4.274373 5.535888 5.286508 3.099611 1.804954 15 H 4.688095 4.966828 3.860266 1.804954 3.099612 16 H 2.799142 3.097504 1.804392 3.098433 3.901678 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 1.804394 3.097505 0.000000 14 H 3.860113 4.967025 3.233399 0.000000 15 H 5.286483 5.536810 4.011559 2.523844 0.000000 16 H 3.847775 3.858669 2.234350 4.012679 3.234352 16 16 H 0.000000 Symmetry turned off 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 2.1670066 1.6077752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371930225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718449472683E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000290109 -0.000000584 0.000056596 2 6 0.000091797 0.000000152 -0.000086597 3 6 -0.000361860 0.000000012 0.000033325 4 6 -0.000361922 0.000001045 0.000033232 5 6 0.000090998 -0.000000438 -0.000087177 6 6 0.000291336 -0.000000245 0.000057588 7 1 0.000039837 -0.000000028 0.000015991 8 1 0.000008689 -0.000000022 -0.000006436 9 1 0.000037663 0.000000886 0.000068711 10 1 0.000037648 -0.000000967 0.000068696 11 1 0.000008776 -0.000000005 -0.000006359 12 1 0.000040244 -0.000000086 0.000016319 13 1 -0.000008080 0.000000084 -0.000018772 14 1 -0.000098774 -0.000000371 -0.000063330 15 1 -0.000098762 0.000000631 -0.000063315 16 1 -0.000007701 -0.000000065 -0.000018472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361922 RMS 0.000103692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206120 Magnitude of analytic gradient = 0.0007184023 Magnitude of difference = 0.0000063886 Angle between gradients (degrees)= 0.4773 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765809786 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40483 # 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 1.458016 -0.736148 -0.234126 2 6 0 0.812587 -1.506420 0.645432 3 6 0 -2.171595 -0.660701 -0.426401 4 6 0 -2.169562 0.666742 -0.426823 5 6 0 0.816649 1.504135 0.645400 6 6 0 1.460379 0.732105 -0.233862 7 1 0 2.048497 -1.187681 -1.037415 8 1 0 0.837542 -2.585732 0.614157 9 1 0 -1.521023 -1.255971 -1.055590 10 1 0 -1.517170 1.259617 -1.056390 11 1 0 0.845084 2.583372 0.614519 12 1 0 2.052992 1.182022 -1.036491 13 1 0 0.213835 1.116890 1.455304 14 1 0 -2.812977 1.266172 0.203420 15 1 0 -2.816842 -1.257755 0.204224 16 1 0 0.211749 -1.117532 1.456012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635483 3.281678 0.000000 4 C 3.894169 3.842600 1.327445 0.000000 5 C 2.490740 3.010558 3.842509 3.281516 0.000000 6 C 1.468254 2.490740 3.894639 3.635653 1.335485 7 H 1.094451 2.112118 4.296536 4.647981 3.405171 8 H 2.127330 1.080053 3.720673 4.550264 4.090040 9 H 3.133638 2.898609 1.083268 2.124330 3.997032 10 H 3.675722 3.996865 2.124330 1.083268 2.898723 11 H 3.480675 4.090038 4.550591 3.721015 1.080053 12 H 2.162675 3.405171 4.649190 4.297344 2.112121 13 H 2.799270 2.810010 3.520074 3.070117 1.081337 14 H 4.737311 4.585560 2.126237 1.081899 3.664173 15 H 4.328815 3.664595 1.081899 2.126236 4.585296 16 H 2.134292 1.081333 3.071238 3.521270 2.810006 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479647 0.000000 9 H 3.676470 3.570219 3.181060 0.000000 10 H 3.133787 4.324767 4.808545 2.515591 0.000000 11 H 2.127330 4.289281 5.169109 4.809187 3.181904 12 H 1.094453 2.369708 4.289280 4.326402 3.571061 13 H 2.134295 3.858845 3.847850 3.865849 3.053745 14 H 4.328743 5.585248 5.322796 3.100880 1.807285 15 H 4.737729 5.021763 3.909743 1.807286 3.100879 16 H 2.799269 3.097700 1.804425 3.054473 3.866803 11 12 13 14 15 11 H 0.000000 12 H 2.479648 0.000000 13 H 1.804429 3.097706 0.000000 14 H 3.909659 5.022162 3.278886 0.000000 15 H 5.322810 5.586337 4.048351 2.523929 0.000000 16 H 3.847846 3.858846 2.234423 4.049691 3.280092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526406 2.1420654 1.5921417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967343033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727356857E-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258244 -0.000025377 0.000076021 2 6 0.000099129 0.000028874 -0.000109182 3 6 -0.000339819 -0.000302695 0.000040438 4 6 -0.000339074 0.000303686 0.000040179 5 6 0.000098353 -0.000029916 -0.000110263 6 6 0.000259477 0.000025519 0.000077766 7 1 0.000024139 0.000004738 0.000034293 8 1 0.000007775 0.000001829 -0.000006502 9 1 -0.000283584 0.000202703 0.000380811 10 1 -0.000284156 -0.000201493 0.000380818 11 1 0.000007820 -0.000001932 -0.000006327 12 1 0.000024021 -0.000005148 0.000035508 13 1 0.000007201 0.000004241 -0.000037630 14 1 0.000226440 -0.000207298 -0.000379733 15 1 0.000227025 0.000206262 -0.000379774 16 1 0.000007008 -0.000003993 -0.000036424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380818 RMS 0.000184073 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 = 0.511781110 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 1.457516 -0.736148 -0.234311 2 6 0 0.812545 -1.506418 0.645531 3 6 0 -2.171087 -0.660702 -0.426325 4 6 0 -2.169054 0.666742 -0.426747 5 6 0 0.816609 1.504134 0.645499 6 6 0 1.459877 0.732106 -0.234049 7 1 0 2.047563 -1.187682 -1.037867 8 1 0 0.837469 -2.585731 0.614238 9 1 0 -1.519609 -1.255949 -1.053075 10 1 0 -1.515757 1.259593 -1.053876 11 1 0 0.845008 2.583372 0.614598 12 1 0 2.052047 1.182026 -1.036947 13 1 0 0.214268 1.116889 1.455703 14 1 0 -2.813391 1.266159 0.201023 15 1 0 -2.817256 -1.257742 0.201826 16 1 0 0.212172 -1.117531 1.456405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634464 3.281185 0.000000 4 C 3.893218 3.842179 1.327446 0.000000 5 C 2.490721 3.010554 3.842090 3.281024 0.000000 6 C 1.468256 2.490720 3.893685 3.634631 1.335449 7 H 1.094413 2.112034 4.295195 4.646742 3.405120 8 H 2.127311 1.080054 3.720204 4.549880 4.090037 9 H 3.131109 2.896021 1.082386 2.123867 3.995138 10 H 3.673557 3.994971 2.123867 1.082386 2.896137 11 H 3.480664 4.090035 4.550206 3.720543 1.080054 12 H 2.162657 3.405118 4.647943 4.295993 2.112034 13 H 2.799206 2.809991 3.520196 3.070256 1.081297 14 H 4.737024 4.586086 2.125773 1.081002 3.664846 15 H 4.328505 3.665266 1.081002 2.125773 4.585824 16 H 2.134211 1.081295 3.071367 3.521382 2.809989 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479580 0.000000 9 H 3.674303 3.567857 3.178689 0.000000 10 H 3.131254 4.322807 4.806952 2.515546 0.000000 11 H 2.127310 4.289245 5.169108 4.807592 3.179530 12 H 1.094413 2.369713 4.289243 4.324432 3.568687 13 H 2.134211 3.858744 3.847835 3.864021 3.051448 14 H 4.328431 5.584358 5.323211 3.099623 1.805179 15 H 4.737441 5.020778 3.910326 1.805179 3.099624 16 H 2.799207 3.097575 1.804398 3.052166 3.864967 11 12 13 14 15 11 H 0.000000 12 H 2.479580 0.000000 13 H 1.804401 3.097576 0.000000 14 H 3.910241 5.021169 3.280735 0.000000 15 H 5.323224 5.585441 4.049842 2.523904 0.000000 16 H 3.847831 3.858745 2.234421 4.051172 3.281930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527945 2.1430263 1.5926514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102947537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717707795412E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275249 -0.000000604 0.000054221 2 6 0.000086894 -0.000000039 -0.000084664 3 6 -0.000343131 -0.000000246 0.000033740 4 6 -0.000343246 0.000001253 0.000033574 5 6 0.000085935 -0.000000238 -0.000085372 6 6 0.000276771 -0.000000180 0.000055474 7 1 0.000037682 -0.000000018 0.000015371 8 1 0.000008124 -0.000000039 -0.000006412 9 1 0.000034332 0.000001043 0.000071070 10 1 0.000034307 -0.000001112 0.000071041 11 1 0.000008234 0.000000014 -0.000006314 12 1 0.000038183 -0.000000089 0.000015785 13 1 -0.000007561 0.000000133 -0.000018173 14 1 -0.000092348 -0.000000559 -0.000065785 15 1 -0.000092326 0.000000798 -0.000065758 16 1 -0.000007098 -0.000000116 -0.000017799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343246 RMS 0.000098752 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 = 0.0006870696 Magnitude of analytic gradient = 0.0006841716 Magnitude of difference = 0.0000079459 Angle between gradients (degrees)= 0.6183 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 = 0.822109125 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66603 # 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 1.469565 -0.736169 -0.231845 2 6 0 0.816306 -1.506428 0.641908 3 6 0 -2.186063 -0.660672 -0.425020 4 6 0 -2.184036 0.666757 -0.425452 5 6 0 0.820322 1.504132 0.641843 6 6 0 1.472002 0.732093 -0.231520 7 1 0 2.067260 -1.187703 -1.029798 8 1 0 0.841654 -2.585757 0.610957 9 1 0 -1.505004 -1.255813 -1.021414 10 1 0 -1.501166 1.259427 -1.022235 11 1 0 0.849260 2.583384 0.611377 12 1 0 2.072047 1.181991 -1.028637 13 1 0 0.210164 1.116950 1.446310 14 1 0 -2.858123 1.266260 0.171824 15 1 0 -2.861975 -1.257725 0.172646 16 1 0 0.208346 -1.117584 1.447231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 3.661506 3.296643 0.000000 4 C 3.918480 3.855392 1.327431 0.000000 5 C 2.490742 3.010563 3.855246 3.296435 0.000000 6 C 1.468264 2.490741 3.919014 3.661761 1.335475 7 H 1.094464 2.112126 4.328310 4.677368 3.405174 8 H 2.127338 1.080070 3.734470 4.561556 4.090061 9 H 3.121139 2.866693 1.083384 2.124272 3.973771 10 H 3.665019 3.973664 2.124272 1.083384 2.866765 11 H 3.480695 4.090059 4.561930 3.734884 1.080070 12 H 2.162684 3.405174 4.678810 4.329381 2.112130 13 H 2.799347 2.810086 3.521891 3.072191 1.081374 14 H 4.785556 4.627117 2.126254 1.081912 3.715973 15 H 4.381537 3.716424 1.081912 2.126253 4.626804 16 H 2.134349 1.081370 3.073643 3.523393 2.810082 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 3.665824 3.572923 3.152806 0.000000 10 H 3.121384 4.326912 4.789735 2.515243 0.000000 11 H 2.127337 4.289298 5.169147 4.790407 3.153736 12 H 1.094467 2.369700 4.289297 4.328768 3.574058 13 H 2.134353 3.858930 3.847939 3.829029 3.007102 14 H 4.381552 5.632515 5.359032 3.100903 1.807527 15 H 4.786030 5.074261 3.958870 1.807527 3.100902 16 H 2.799346 3.097766 1.804430 3.008136 3.830257 11 12 13 14 15 11 H 0.000000 12 H 2.479668 0.000000 13 H 1.804436 3.097774 0.000000 14 H 3.958877 5.074916 3.325807 0.000000 15 H 5.359092 5.633814 4.086482 2.523988 0.000000 16 H 3.847933 3.858931 2.234534 4.088105 3.327322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650667 2.1183898 1.5771481 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716001788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017490856E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243357 -0.000024306 0.000072521 2 6 0.000099538 0.000027545 -0.000102133 3 6 -0.000326819 -0.000305111 0.000037324 4 6 -0.000326221 0.000306065 0.000037000 5 6 0.000098652 -0.000028792 -0.000103461 6 6 0.000244849 0.000024727 0.000074717 7 1 0.000022086 0.000004440 0.000032230 8 1 0.000007697 0.000001706 -0.000006189 9 1 -0.000306930 0.000203891 0.000365896 10 1 -0.000307448 -0.000202524 0.000365816 11 1 0.000007755 -0.000001826 -0.000005966 12 1 0.000021917 -0.000004934 0.000033759 13 1 0.000008027 0.000003979 -0.000035134 14 1 0.000252617 -0.000209465 -0.000366386 15 1 0.000253158 0.000208273 -0.000366360 16 1 0.000007764 -0.000003668 -0.000033634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366386 RMS 0.000182853 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 = 0.553039503 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 1.469028 -0.736169 -0.232052 2 6 0 0.816262 -1.506427 0.642019 3 6 0 -2.185518 -0.660674 -0.424935 4 6 0 -2.183491 0.666757 -0.425367 5 6 0 0.820281 1.504131 0.641954 6 6 0 1.471462 0.732094 -0.231730 7 1 0 2.066258 -1.187704 -1.030303 8 1 0 0.841577 -2.585757 0.611045 9 1 0 -1.503575 -1.255794 -1.018722 10 1 0 -1.499738 1.259407 -1.019543 11 1 0 0.849180 2.583385 0.611463 12 1 0 2.071030 1.181995 -1.029150 13 1 0 0.210633 1.116949 1.446758 14 1 0 -2.858483 1.266246 0.169256 15 1 0 -2.862335 -1.257712 0.170078 16 1 0 0.208801 -1.117585 1.447671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660412 3.296115 0.000000 4 C 3.917457 3.854940 1.327432 0.000000 5 C 2.490723 3.010560 3.854796 3.295909 0.000000 6 C 1.468265 2.490723 3.917988 3.660662 1.335440 7 H 1.094428 2.112045 4.326874 4.676040 3.405126 8 H 2.127319 1.080071 3.733966 4.561144 4.090060 9 H 3.118531 2.864005 1.082496 2.123807 3.971818 10 H 3.662791 3.971710 2.123808 1.082496 2.864079 11 H 3.480685 4.090058 4.561516 3.734377 1.080071 12 H 2.162666 3.405123 4.677468 4.327930 2.112045 13 H 2.799287 2.810070 3.522033 3.072354 1.081336 14 H 4.785193 4.627631 2.125785 1.081007 3.716630 15 H 4.381145 3.717078 1.081007 2.125785 4.627321 16 H 2.134273 1.081334 3.073790 3.523522 2.810067 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480684 2.479601 0.000000 9 H 3.663592 3.570502 3.150347 0.000000 10 H 3.118772 4.324904 4.788096 2.515204 0.000000 11 H 2.127319 4.289264 5.169148 4.788763 3.151272 12 H 1.094428 2.369704 4.289261 4.326746 3.571620 13 H 2.134273 3.858835 3.847927 3.827142 3.004714 14 H 4.381156 5.631509 5.359436 3.099637 1.805402 15 H 4.785664 5.073150 3.959435 1.805402 3.099638 16 H 2.799288 3.097648 1.804406 3.005733 3.828360 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 1.804409 3.097649 0.000000 14 H 3.959440 5.073793 3.327728 0.000000 15 H 5.359495 5.632798 4.088039 2.523961 0.000000 16 H 3.847922 3.858836 2.234535 4.089648 3.329228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651973 2.1193983 1.5776894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856306400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716997772259E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260092 -0.000000609 0.000051624 2 6 0.000088057 -0.000000185 -0.000077821 3 6 -0.000330169 -0.000000511 0.000029473 4 6 -0.000330372 0.000001489 0.000029174 5 6 0.000086909 -0.000000107 -0.000078669 6 6 0.000261972 -0.000000126 0.000053201 7 1 0.000035018 -0.000000012 0.000014331 8 1 0.000008045 -0.000000052 -0.000006001 9 1 0.000028210 0.000001175 0.000070091 10 1 0.000028169 -0.000001224 0.000070039 11 1 0.000008184 0.000000025 -0.000005875 12 1 0.000035635 -0.000000087 0.000014848 13 1 -0.000006083 0.000000169 -0.000016784 14 1 -0.000084092 -0.000000758 -0.000065679 15 1 -0.000084056 0.000000972 -0.000065631 16 1 -0.000005518 -0.000000157 -0.000016321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330372 RMS 0.000094330 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 = 0.0006568682 Magnitude of analytic gradient = 0.0006535402 Magnitude of difference = 0.0000090739 Angle between gradients (degrees)= 0.7382 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 = 0.856036099 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92718 # 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 1.481082 -0.736191 -0.229566 2 6 0 0.820413 -1.506443 0.638586 3 6 0 -2.200887 -0.660643 -0.423833 4 6 0 -2.198873 0.666772 -0.424283 5 6 0 0.824370 1.504133 0.638478 6 6 0 1.483616 0.732082 -0.229160 7 1 0 2.085541 -1.187725 -1.022424 8 1 0 0.846076 -2.585790 0.607886 9 1 0 -1.491551 -1.255665 -0.986565 10 1 0 -1.487740 1.259257 -0.987423 11 1 0 0.853769 2.583401 0.608384 12 1 0 2.090709 1.181963 -1.020949 13 1 0 0.207300 1.117025 1.437736 14 1 0 -2.901447 1.266340 0.139089 15 1 0 -2.905275 -1.257693 0.139946 16 1 0 0.205830 -1.117655 1.438936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687864 3.312456 0.000000 4 C 3.943132 3.868933 1.327417 0.000000 5 C 2.490747 3.010578 3.868713 3.312195 0.000000 6 C 1.468275 2.490746 3.943748 3.688233 1.335464 7 H 1.094476 2.112128 4.359999 4.706712 3.405179 8 H 2.127340 1.080088 3.748949 4.573428 4.090094 9 H 3.111181 2.837108 1.083456 2.124201 3.952308 10 H 3.656510 3.952287 2.124201 1.083455 2.837142 11 H 3.480714 4.090091 4.573863 3.749465 1.080088 12 H 2.162694 3.405178 4.708455 4.361416 2.112133 13 H 2.799432 2.810183 3.524898 3.075632 1.081407 14 H 4.832452 4.667982 2.126248 1.081887 3.766649 15 H 4.432678 3.767130 1.081886 2.126246 4.667598 16 H 2.134405 1.081401 3.077508 3.526806 2.810177 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480715 2.479671 0.000000 9 H 3.657379 3.577917 3.126661 0.000000 10 H 3.111565 4.330968 4.772431 2.514925 0.000000 11 H 2.127339 4.289312 5.169197 4.773135 3.127719 12 H 1.094479 2.369695 4.289310 4.333106 3.579441 13 H 2.134410 3.859022 3.848054 3.793809 2.962227 14 H 4.432811 5.678169 5.394683 3.100873 1.807663 15 H 4.832992 5.124866 4.006925 1.807664 3.100872 16 H 2.799431 3.097825 1.804434 2.963647 3.795407 11 12 13 14 15 11 H 0.000000 12 H 2.479673 0.000000 13 H 1.804441 3.097835 0.000000 14 H 4.007060 5.125859 3.372401 0.000000 15 H 5.394798 5.679741 4.124520 2.524036 0.000000 16 H 3.848046 3.859022 2.234680 4.126524 3.374309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772861 2.0944289 1.5620237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430261199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347300711E-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228096 -0.000021923 0.000067333 2 6 0.000103084 0.000024796 -0.000089801 3 6 -0.000316723 -0.000294391 0.000030121 4 6 -0.000316419 0.000295322 0.000029693 5 6 0.000102065 -0.000026299 -0.000091410 6 6 0.000229917 0.000022664 0.000070090 7 1 0.000020240 0.000003900 0.000028840 8 1 0.000007940 0.000001513 -0.000005551 9 1 -0.000315967 0.000196293 0.000335225 10 1 -0.000316355 -0.000194753 0.000335004 11 1 0.000008015 -0.000001653 -0.000005268 12 1 0.000020017 -0.000004494 0.000030741 13 1 0.000008839 0.000003533 -0.000031168 14 1 0.000264161 -0.000202572 -0.000337333 15 1 0.000264588 0.000201215 -0.000337190 16 1 0.000008501 -0.000003151 -0.000029324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337333 RMS 0.000175879 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 = 0.579989416 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 1.480542 -0.736191 -0.229782 2 6 0 0.820361 -1.506442 0.638694 3 6 0 -2.200332 -0.660645 -0.423736 4 6 0 -2.198317 0.666772 -0.424186 5 6 0 0.824322 1.504132 0.638588 6 6 0 1.483072 0.732083 -0.229379 7 1 0 2.084542 -1.187726 -1.022945 8 1 0 0.845992 -2.585791 0.607968 9 1 0 -1.490147 -1.255650 -0.983761 10 1 0 -1.486336 1.259241 -0.984620 11 1 0 0.853680 2.583403 0.608464 12 1 0 2.089690 1.181967 -1.021482 13 1 0 0.207763 1.117026 1.438195 14 1 0 -2.901766 1.266325 0.136424 15 1 0 -2.905595 -1.257680 0.137281 16 1 0 0.206273 -1.117658 1.439384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686755 3.311905 0.000000 4 C 3.942094 3.868461 1.327418 0.000000 5 C 2.490730 3.010577 3.868245 3.311647 0.000000 6 C 1.468276 2.490730 3.942705 3.687118 1.335432 7 H 1.094444 2.112056 4.358556 4.705376 3.405136 8 H 2.127322 1.080090 3.748425 4.573000 4.090095 9 H 3.108588 2.834379 1.082600 2.123755 3.950339 10 H 3.654298 3.950317 2.123756 1.082600 2.834416 11 H 3.480705 4.090092 4.573430 3.748937 1.080090 12 H 2.162678 3.405132 4.707102 4.359954 2.112056 13 H 2.799380 2.810172 3.525027 3.075779 1.081373 14 H 4.832060 4.668484 2.125794 1.081013 3.767287 15 H 4.432256 3.767764 1.081013 2.125794 4.668104 16 H 2.134337 1.081370 3.077633 3.526917 2.810168 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479611 0.000000 9 H 3.655162 3.575549 3.124167 0.000000 10 H 3.108965 4.329005 4.770782 2.514894 0.000000 11 H 2.127322 4.289280 5.169199 4.771481 3.125219 12 H 1.094444 2.369699 4.289276 4.331124 3.577051 13 H 2.134338 3.858937 3.848047 3.791881 2.959768 14 H 4.432385 5.677128 5.395076 3.099652 1.805612 15 H 4.832597 5.123719 4.007472 1.805612 3.099653 16 H 2.799380 3.097720 1.804413 2.961168 3.793464 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 1.804417 3.097722 0.000000 14 H 4.007604 5.124696 3.374325 0.000000 15 H 5.395190 5.678687 4.126088 2.524008 0.000000 16 H 3.848040 3.858937 2.234685 4.128073 3.376212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774064 2.0954375 1.5625679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569479126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329099142E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000243604 -0.000000586 0.000048418 2 6 0.000093183 -0.000000275 -0.000066900 3 6 -0.000319928 -0.000000695 0.000021677 4 6 -0.000320270 0.000001660 0.000021161 5 6 0.000091803 -0.000000054 -0.000067902 6 6 0.000245932 -0.000000097 0.000050401 7 1 0.000031852 -0.000000011 0.000012875 8 1 0.000008286 -0.000000058 -0.000005260 9 1 0.000020481 0.000001226 0.000065818 10 1 0.000020416 -0.000001249 0.000065728 11 1 0.000008462 0.000000028 -0.000005096 12 1 0.000032613 -0.000000078 0.000013522 13 1 -0.000003935 0.000000182 -0.000014728 14 1 -0.000074658 -0.000000899 -0.000062819 15 1 -0.000074599 0.000001086 -0.000062738 16 1 -0.000003242 -0.000000180 -0.000014156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320270 RMS 0.000089946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264332 Magnitude of analytic gradient = 0.0006231639 Magnitude of difference = 0.0000093220 Angle between gradients (degrees)= 0.8006 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 = 0.872902516 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18825 # 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 1.492620 -0.736213 -0.227297 2 6 0 0.825141 -1.506460 0.635615 3 6 0 -2.216352 -0.660613 -0.422984 4 6 0 -2.214360 0.666789 -0.423467 5 6 0 0.829022 1.504133 0.635453 6 6 0 1.495285 0.732071 -0.226780 7 1 0 2.103224 -1.187748 -1.015447 8 1 0 0.851032 -2.585825 0.605081 9 1 0 -1.481443 -1.255535 -0.952053 10 1 0 -1.477677 1.259117 -0.952978 11 1 0 0.858841 2.583418 0.605691 12 1 0 2.108901 1.181939 -1.013549 13 1 0 0.205606 1.117106 1.429846 14 1 0 -2.942732 1.266408 0.105954 15 1 0 -2.946519 -1.257655 0.106874 16 1 0 0.204597 -1.117741 1.431419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.714900 3.329680 0.000000 4 C 3.968451 3.883714 1.327404 0.000000 5 C 2.490752 3.010596 3.883390 3.329359 0.000000 6 C 1.468287 2.490751 3.969171 3.715429 1.335451 7 H 1.094487 2.112127 4.391768 4.736168 3.405185 8 H 2.127335 1.080107 3.764599 4.586288 4.090130 9 H 3.104838 2.811402 1.083484 2.124124 3.933725 10 H 3.651112 3.933830 2.124123 1.083483 2.811406 11 H 3.480732 4.090127 4.586798 3.765262 1.080107 12 H 2.162707 3.405183 4.738310 4.393650 2.112133 13 H 2.799521 2.810290 3.529751 3.081199 1.081433 14 H 4.877898 4.708100 2.126220 1.081829 3.816151 15 H 4.482134 3.816659 1.081828 2.126218 4.707609 16 H 2.134457 1.081426 3.083629 3.532209 2.810283 6 7 8 9 10 6 C 0.000000 7 H 2.162705 0.000000 8 H 3.480732 2.479661 0.000000 9 H 3.652055 3.585868 3.103993 0.000000 10 H 3.105422 4.337500 4.757522 2.514655 0.000000 11 H 2.127335 4.289321 5.169249 4.758262 3.105243 12 H 1.094491 2.369695 4.289318 4.340004 3.587920 13 H 2.134463 3.859115 3.848183 3.761516 2.920866 14 H 4.482435 5.722071 5.429684 3.100797 1.807699 15 H 4.878520 5.173432 4.053842 1.807699 3.100794 16 H 2.799519 3.097877 1.804435 2.922782 3.763621 11 12 13 14 15 11 H 0.000000 12 H 2.479663 0.000000 13 H 1.804444 3.097889 0.000000 14 H 4.054159 5.174883 3.418627 0.000000 15 H 5.429864 5.724005 4.162408 2.524066 0.000000 16 H 3.848173 3.859115 2.234848 4.164937 3.421042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889353 2.0697077 1.5465525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060831298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000407 0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725257499E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 0.000211630 -0.000018570 0.000060501 2 6 0.000107327 0.000021035 -0.000074025 3 6 -0.000306095 -0.000272417 0.000020484 4 6 -0.000306258 0.000273338 0.000019895 5 6 0.000106125 -0.000022855 -0.000075971 6 6 0.000213884 0.000019683 0.000063967 7 1 0.000018517 0.000003195 0.000024484 8 1 0.000008289 0.000001281 -0.000004696 9 1 -0.000309657 0.000181334 0.000293967 10 1 -0.000309823 -0.000179584 0.000293547 11 1 0.000008388 -0.000001443 -0.000004336 12 1 0.000018246 -0.000003906 0.000026842 13 1 0.000009435 0.000002983 -0.000026358 14 1 0.000260372 -0.000187801 -0.000297261 15 1 0.000260594 0.000186247 -0.000296944 16 1 0.000009027 -0.000002519 -0.000024096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309823 RMS 0.000163727 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 = 0.587862077 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 1.492109 -0.736212 -0.227509 2 6 0 0.825079 -1.506461 0.635708 3 6 0 -2.215812 -0.660614 -0.422875 4 6 0 -2.213820 0.666789 -0.423358 5 6 0 0.828964 1.504134 0.635548 6 6 0 1.494767 0.732073 -0.226997 7 1 0 2.102289 -1.187749 -1.015950 8 1 0 0.850939 -2.585828 0.605147 9 1 0 -1.480092 -1.255524 -0.949203 10 1 0 -1.476326 1.259106 -0.950129 11 1 0 0.858742 2.583420 0.605753 12 1 0 2.107941 1.181942 -1.014067 13 1 0 0.206027 1.117110 1.430280 14 1 0 -2.943029 1.266393 0.103265 15 1 0 -2.946817 -1.257644 0.104184 16 1 0 0.204994 -1.117746 1.431839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713833 3.329125 0.000000 4 C 3.967452 3.883239 1.327404 0.000000 5 C 2.490739 3.010598 3.882918 3.328808 0.000000 6 C 1.468288 2.490738 3.968166 3.714355 1.335424 7 H 1.094460 2.112065 4.390399 4.734899 3.405148 8 H 2.127320 1.080108 3.764072 4.585857 4.090134 9 H 3.102338 2.808688 1.082693 2.123713 3.931780 10 H 3.648983 3.931884 2.123714 1.082694 2.808696 11 H 3.480724 4.090130 4.586362 3.764729 1.080108 12 H 2.162692 3.405144 4.737020 4.392258 2.112065 13 H 2.799478 2.810284 3.529843 3.081302 1.081405 14 H 4.877529 4.708594 2.125800 1.081019 3.816776 15 H 4.481737 3.817280 1.081019 2.125800 4.708108 16 H 2.134401 1.081401 3.083705 3.532276 2.810279 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480724 2.479608 0.000000 9 H 3.649919 3.583644 3.101519 0.000000 10 H 3.102914 4.335657 4.755898 2.514634 0.000000 11 H 2.127319 4.289294 5.169254 4.756630 3.102760 12 H 1.094461 2.369698 4.289289 4.338136 3.585667 13 H 2.134401 3.859044 3.848182 3.759566 2.918360 14 H 4.482031 5.721074 5.430072 3.099668 1.805799 15 H 4.878147 5.172336 4.054379 1.805799 3.099669 16 H 2.799478 3.097789 1.804419 2.920250 3.761653 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 1.804424 3.097791 0.000000 14 H 4.054692 5.173766 3.420499 0.000000 15 H 5.430251 5.722992 4.163942 2.524040 0.000000 16 H 3.848173 3.859044 2.234857 4.166447 3.422887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890582 2.0706714 1.5470726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193635183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715709757985E-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 0.000225149 -0.000000534 0.000044339 2 6 0.000099563 -0.000000299 -0.000053545 3 6 -0.000309116 -0.000000780 0.000012216 4 6 -0.000309665 0.000001748 0.000011377 5 6 0.000097877 -0.000000087 -0.000054734 6 6 0.000228055 -0.000000089 0.000046853 7 1 0.000028294 -0.000000014 0.000011095 8 1 0.000008633 -0.000000056 -0.000004312 9 1 0.000012606 0.000001202 0.000059195 10 1 0.000012507 -0.000001196 0.000059051 11 1 0.000008855 0.000000023 -0.000004097 12 1 0.000029241 -0.000000062 0.000011908 13 1 -0.000001526 0.000000171 -0.000012277 14 1 -0.000064947 -0.000000965 -0.000057819 15 1 -0.000064856 0.000001124 -0.000057686 16 1 -0.000000668 -0.000000183 -0.000011566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309665 RMS 0.000085238 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 = 0.0005933350 Magnitude of analytic gradient = 0.0005905491 Magnitude of difference = 0.0000087741 Angle between gradients (degrees)= 0.8053 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 = 0.868905352 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44926 # 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 1.504159 -0.736235 -0.225068 2 6 0 0.830625 -1.506478 0.633109 3 6 0 -2.232572 -0.660581 -0.422558 4 6 0 -2.230618 0.666809 -0.423097 5 6 0 0.834403 1.504128 0.632875 6 6 0 1.507003 0.732061 -0.224397 7 1 0 2.120142 -1.187773 -1.009034 8 1 0 0.856641 -2.585861 0.602649 9 1 0 -1.474919 -1.255424 -0.918603 10 1 0 -1.471228 1.259013 -0.919642 11 1 0 0.864612 2.583430 0.603417 12 1 0 2.126516 1.181922 -1.006551 13 1 0 0.205294 1.117186 1.422837 14 1 0 -2.981951 1.266464 0.072997 15 1 0 -2.985668 -1.257612 0.074023 16 1 0 0.204916 -1.117834 1.424920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335436 0.000000 3 C 3.742712 3.348604 0.000000 4 C 3.994535 3.899994 1.327391 0.000000 5 C 2.490756 3.010609 3.899518 3.348213 0.000000 6 C 1.468299 2.490755 3.995390 3.743467 1.335438 7 H 1.094497 2.112122 4.423574 4.765701 3.405191 8 H 2.127325 1.080126 3.781665 4.600346 4.090162 9 H 3.102492 2.790407 1.083485 2.124050 3.918569 10 H 3.649162 3.918865 2.124048 1.083483 2.790399 11 H 3.480744 4.090157 4.600954 3.782540 1.080126 12 H 2.162722 3.405188 4.768386 4.426101 2.112129 13 H 2.799609 2.810395 3.536825 3.089333 1.081453 14 H 4.921873 4.747491 2.126180 1.081757 3.864519 15 H 4.529883 3.865049 1.081754 2.126177 4.746837 16 H 2.134505 1.081444 3.092507 3.540048 2.810387 6 7 8 9 10 6 C 0.000000 7 H 2.162720 0.000000 8 H 3.480745 2.479639 0.000000 9 H 3.650189 3.596834 3.085521 0.000000 10 H 3.103370 4.346572 4.745462 2.514440 0.000000 11 H 2.127324 4.289326 5.169297 4.746235 3.087059 12 H 1.094502 2.369704 4.289323 4.349565 3.599619 13 H 2.134513 3.859206 3.848314 3.732926 2.884103 14 H 4.530424 5.764150 5.464040 3.100699 1.807670 15 H 4.922596 5.219883 4.099637 1.807671 3.100694 16 H 2.799605 3.097921 1.804433 2.886672 3.735750 11 12 13 14 15 11 H 0.000000 12 H 2.479641 0.000000 13 H 1.804444 3.097935 0.000000 14 H 4.100219 5.221973 3.464518 0.000000 15 H 5.464294 5.766575 4.200143 2.524079 0.000000 16 H 3.848300 3.859205 2.235021 4.203414 3.467605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997296 2.0440681 1.5306754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582808422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000409 0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156373673E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-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 0.000193661 -0.000014632 0.000052280 2 6 0.000109978 0.000016670 -0.000057042 3 6 -0.000292164 -0.000245092 0.000010531 4 6 -0.000292996 0.000246022 0.000009700 5 6 0.000108493 -0.000018883 -0.000059426 6 6 0.000196522 0.000016186 0.000056683 7 1 0.000016894 0.000002405 0.000019603 8 1 0.000008536 0.000001028 -0.000003769 9 1 -0.000292963 0.000163085 0.000250336 10 1 -0.000292804 -0.000161036 0.000249649 11 1 0.000008670 -0.000001215 -0.000003310 12 1 0.000016592 -0.000003258 0.000022534 13 1 0.000009633 0.000002409 -0.000021340 14 1 0.000246432 -0.000169203 -0.000254219 15 1 0.000246347 0.000167366 -0.000253656 16 1 0.000009171 -0.000001851 -0.000018556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292996 RMS 0.000148925 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 = 0.573465284 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 1.503698 -0.736234 -0.225267 2 6 0 0.830555 -1.506480 0.633182 3 6 0 -2.232071 -0.660582 -0.422442 4 6 0 -2.230116 0.666809 -0.422981 5 6 0 0.834337 1.504131 0.632952 6 6 0 1.506534 0.732062 -0.224601 7 1 0 2.119313 -1.187772 -1.009493 8 1 0 0.856544 -2.585864 0.602695 9 1 0 -1.473667 -1.255416 -0.915787 10 1 0 -1.469976 1.259008 -0.916827 11 1 0 0.864507 2.583433 0.603458 12 1 0 2.125655 1.181924 -1.007029 13 1 0 0.205657 1.117192 1.423223 14 1 0 -2.982226 1.266449 0.070356 15 1 0 -2.985944 -1.257603 0.071382 16 1 0 0.205249 -1.117841 1.425288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741734 3.348069 0.000000 4 C 3.993619 3.899535 1.327392 0.000000 5 C 2.490747 3.010613 3.899064 3.347682 0.000000 6 C 1.468300 2.490745 3.994467 3.742481 1.335415 7 H 1.094477 2.112073 4.422341 4.764556 3.405162 8 H 2.127313 1.080127 3.781159 4.599931 4.090167 9 H 3.100173 2.787790 1.082772 2.123681 3.916704 10 H 3.647189 3.917000 2.123683 1.082773 2.787787 11 H 3.480739 4.090162 4.600533 3.782026 1.080127 12 H 2.162709 3.405157 4.767215 4.424838 2.112073 13 H 2.799575 2.810394 3.536874 3.089386 1.081430 14 H 4.921550 4.747969 2.125801 1.081027 3.865122 15 H 4.529538 3.865646 1.081027 2.125801 4.747323 16 H 2.134461 1.081425 3.092526 3.540067 2.810388 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.480739 2.479596 0.000000 9 H 3.648206 3.594838 3.083141 0.000000 10 H 3.101042 4.344918 4.743910 2.514427 0.000000 11 H 2.127311 4.289305 5.169304 4.744674 3.084669 12 H 1.094477 2.369706 4.289298 4.347880 3.597587 13 H 2.134462 3.859151 3.848317 3.731001 2.881613 14 H 4.530071 5.763244 5.464418 3.099683 1.805959 15 H 4.922269 5.218890 4.100157 1.805960 3.099685 16 H 2.799574 3.097852 1.804422 2.884149 3.733803 11 12 13 14 15 11 H 0.000000 12 H 2.479595 0.000000 13 H 1.804429 3.097855 0.000000 14 H 4.100732 5.220953 3.466285 0.000000 15 H 5.464672 5.765648 4.201600 2.524055 0.000000 16 H 3.848305 3.859150 2.235033 4.204840 3.469337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998599 2.0449476 1.5311489 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4704976734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143824061E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204655 -0.000000468 0.000039348 2 6 0.000104605 -0.000000280 -0.000039750 3 6 -0.000295079 -0.000000743 0.000003115 4 6 -0.000295915 0.000001730 0.000001824 5 6 0.000102481 -0.000000184 -0.000041190 6 6 0.000208344 -0.000000094 0.000042579 7 1 0.000024526 -0.000000018 0.000009141 8 1 0.000008878 -0.000000052 -0.000003313 9 1 0.000005881 0.000001108 0.000051643 10 1 0.000005735 -0.000001070 0.000051423 11 1 0.000009159 0.000000010 -0.000003029 12 1 0.000025728 -0.000000044 0.000010177 13 1 0.000000714 0.000000143 -0.000009767 14 1 -0.000055823 -0.000000941 -0.000051770 15 1 -0.000055685 0.000001071 -0.000051563 16 1 0.000001800 -0.000000170 -0.000008868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295915 RMS 0.000079945 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 = 0.0005559685 Magnitude of analytic gradient = 0.0005538751 Magnitude of difference = 0.0000076797 Angle between gradients (degrees)= 0.7629 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 = 0.854572804 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71025 # 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 1.515622 -0.736257 -0.222928 2 6 0 0.836890 -1.506495 0.631127 3 6 0 -2.249502 -0.660546 -0.422572 4 6 0 -2.247609 0.666834 -0.423206 5 6 0 0.840521 1.504115 0.630797 6 6 0 1.518720 0.732051 -0.222035 7 1 0 2.136110 -1.187797 -1.003344 8 1 0 0.862915 -2.585895 0.600637 9 1 0 -1.471748 -1.255327 -0.886521 10 1 0 -1.468180 1.258947 -0.887748 11 1 0 0.871115 2.583432 0.601638 12 1 0 2.143473 1.181911 -1.000024 13 1 0 0.206391 1.117254 1.416791 14 1 0 -3.019239 1.266508 0.040503 15 1 0 -3.022838 -1.257567 0.041708 16 1 0 0.206907 -1.117931 1.419596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 3.771174 3.369233 0.000000 4 C 4.021279 3.917794 1.327381 0.000000 5 C 2.490758 3.010613 3.917089 3.368755 0.000000 6 C 1.468311 2.490756 4.022318 3.772262 1.335425 7 H 1.094506 2.112117 4.455209 4.795124 3.405196 8 H 2.127310 1.080144 3.800141 4.615611 4.090183 9 H 3.103896 2.774194 1.083474 2.123987 3.906835 10 H 3.650466 3.907429 2.123983 1.083470 2.774201 11 H 3.480752 4.090177 4.616346 3.801328 1.080144 12 H 2.162740 3.405193 4.798576 4.458657 2.112126 13 H 2.799690 2.810490 3.546159 3.100094 1.081466 14 H 4.964416 4.786242 2.126139 1.081687 3.911860 15 H 4.575961 3.912401 1.081683 2.126133 4.785338 16 H 2.134548 1.081455 3.104309 3.550487 2.810480 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.480752 2.479609 0.000000 9 H 3.651590 3.610381 3.071271 0.000000 10 H 3.105216 4.357847 4.736255 2.514277 0.000000 11 H 2.127308 4.289330 5.169334 4.737055 3.073245 12 H 1.094512 2.369722 4.289325 4.361517 3.614219 13 H 2.134558 3.859292 3.848434 3.708171 2.852222 14 H 4.576859 5.804382 5.497806 3.100605 1.807620 15 H 4.965268 5.264195 4.144386 1.807621 3.100596 16 H 2.799686 3.097958 1.804428 2.855685 3.712049 11 12 13 14 15 11 H 0.000000 12 H 2.479612 0.000000 13 H 1.804442 3.097977 0.000000 14 H 4.145360 5.267204 3.510147 0.000000 15 H 5.498151 5.807498 4.237753 2.524077 0.000000 16 H 3.848417 3.859290 2.235187 4.242106 3.514161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095097 2.0176306 1.5144661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996241737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000407 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641872208E-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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174239 -0.000010621 0.000043234 2 6 0.000109728 0.000012239 -0.000040929 3 6 -0.000273598 -0.000218409 0.000002070 4 6 -0.000275367 0.000219376 0.000000877 5 6 0.000107782 -0.000014965 -0.000043928 6 6 0.000177988 0.000012721 0.000048939 7 1 0.000015273 0.000001626 0.000014704 8 1 0.000008547 0.000000777 -0.000002906 9 1 -0.000272705 0.000145576 0.000210885 10 1 -0.000272083 -0.000143061 0.000209846 11 1 0.000008730 -0.000000998 -0.000002309 12 1 0.000014978 -0.000002658 0.000018396 13 1 0.000009441 0.000001900 -0.000016747 14 1 0.000229308 -0.000151001 -0.000214880 15 1 0.000228783 0.000148721 -0.000213987 16 1 0.000008955 -0.000001223 -0.000013266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275367 RMS 0.000134080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543367301 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 1.515218 -0.736256 -0.223108 2 6 0 0.836816 -1.506498 0.631182 3 6 0 -2.249050 -0.660546 -0.422455 4 6 0 -2.247156 0.666833 -0.423089 5 6 0 0.840453 1.504119 0.630856 6 6 0 1.518305 0.732052 -0.222222 7 1 0 2.135396 -1.187796 -1.003751 8 1 0 0.862819 -2.585899 0.600666 9 1 0 -1.470623 -1.255321 -0.883793 10 1 0 -1.467055 1.258946 -0.885022 11 1 0 0.871010 2.583437 0.601660 12 1 0 2.142718 1.181913 -1.000456 13 1 0 0.206698 1.117262 1.417129 14 1 0 -3.019480 1.266494 0.037957 15 1 0 -3.023081 -1.257560 0.039162 16 1 0 0.207176 -1.117940 1.419910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 3.770303 3.368732 0.000000 4 C 4.020461 3.917364 1.327381 0.000000 5 C 2.490751 3.010619 3.916666 3.368260 0.000000 6 C 1.468312 2.490750 4.021491 3.771379 1.335407 7 H 1.094492 2.112081 4.454129 4.794119 3.405176 8 H 2.127300 1.080145 3.799670 4.615224 4.090191 9 H 3.101803 2.771735 1.082837 2.123659 3.905092 10 H 3.648687 3.905685 2.123661 1.082838 2.771748 11 H 3.480748 4.090184 4.615952 3.800847 1.080145 12 H 2.162729 3.405169 4.797537 4.457538 2.112081 13 H 2.799666 2.810494 3.546176 3.100110 1.081448 14 H 4.964136 4.786692 2.125800 1.081036 3.912426 15 H 4.575664 3.912960 1.081036 2.125800 4.785798 16 H 2.134517 1.081441 3.104281 3.550465 2.810487 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480748 2.479576 0.000000 9 H 3.649797 3.608646 3.069041 0.000000 10 H 3.103110 4.356409 4.734809 2.514270 0.000000 11 H 2.127298 4.289314 5.169342 4.735596 3.071000 12 H 1.094492 2.369723 4.289305 4.360040 3.612439 13 H 2.134519 3.859252 3.848442 3.706318 2.849810 14 H 4.576550 5.803571 5.498165 3.099698 1.806093 15 H 4.964984 5.263308 4.144875 1.806094 3.099699 16 H 2.799665 3.097910 1.804421 2.853231 3.710167 11 12 13 14 15 11 H 0.000000 12 H 2.479574 0.000000 13 H 1.804430 3.097913 0.000000 14 H 4.145842 5.266283 3.511781 0.000000 15 H 5.498509 5.806660 4.239108 2.524056 0.000000 16 H 3.848427 3.859250 2.235203 4.243421 3.515752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096434 2.0184118 1.5148857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106335729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631822594E-01 A.U. after 9 cycles NFock= 8 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 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 0.000182545 -0.000000401 0.000033600 2 6 0.000106685 -0.000000259 -0.000027115 3 6 -0.000276580 -0.000000623 -0.000004149 4 6 -0.000277821 0.000001662 -0.000006069 5 6 0.000103902 -0.000000311 -0.000028931 6 6 0.000187354 -0.000000101 0.000037852 7 1 0.000020726 -0.000000018 0.000007154 8 1 0.000008877 -0.000000045 -0.000002405 9 1 0.000000934 0.000000991 0.000044465 10 1 0.000000722 -0.000000915 0.000044140 11 1 0.000009242 -0.000000003 -0.000002026 12 1 0.000022293 -0.000000026 0.000008509 13 1 0.000002478 0.000000105 -0.000007484 14 1 -0.000047728 -0.000000866 -0.000045766 15 1 -0.000047527 0.000000967 -0.000045457 16 1 0.000003897 -0.000000156 -0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277821 RMS 0.000073943 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 = 0.0005137560 Magnitude of analytic gradient = 0.0005122923 Magnitude of difference = 0.0000064984 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 = 0.847872630 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97129 # 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 1.526896 -0.736278 -0.220937 2 6 0 0.843890 -1.506513 0.629687 3 6 0 -2.266991 -0.660505 -0.422987 4 6 0 -2.265199 0.666865 -0.423776 5 6 0 0.847302 1.504091 0.629217 6 6 0 1.530368 0.732041 -0.219714 7 1 0 2.150931 -1.187819 -0.998532 8 1 0 0.869780 -2.585929 0.599038 9 1 0 -1.471384 -1.255231 -0.855667 10 1 0 -1.468016 1.258920 -0.857202 11 1 0 0.878315 2.583422 0.600390 12 1 0 2.159755 1.181910 -0.993968 13 1 0 0.208761 1.117305 1.411680 14 1 0 -3.054842 1.266541 0.008409 15 1 0 -3.058251 -1.257523 0.009908 16 1 0 0.210603 -1.118034 1.415553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 3.800019 3.391376 0.000000 4 C 4.048449 3.936977 1.327372 0.000000 5 C 2.490756 3.010606 3.935916 3.390782 0.000000 6 C 1.468324 2.490754 4.049746 3.801607 1.335412 7 H 1.094515 2.112112 4.486351 4.824148 3.405202 8 H 2.127292 1.080162 3.819834 4.631945 4.090194 9 H 3.108356 2.762230 1.083467 2.123941 3.898082 10 H 3.654470 3.899150 2.123934 1.083461 2.762291 11 H 3.480754 4.090185 4.632853 3.821490 1.080161 12 H 2.162760 3.405198 4.828726 4.491170 2.112124 13 H 2.799766 2.810573 3.557522 3.113241 1.081474 14 H 5.005618 4.824514 2.126105 1.081634 3.958353 15 H 4.620450 3.958892 1.081628 2.126096 4.823214 16 H 2.134587 1.081459 3.118980 3.563509 2.810561 6 7 8 9 10 6 C 0.000000 7 H 2.162757 0.000000 8 H 3.480755 2.479574 0.000000 9 H 3.655708 3.625758 3.060715 0.000000 10 H 3.110354 4.370731 4.729566 2.514154 0.000000 11 H 2.127289 4.289332 5.169359 4.730375 3.063357 12 H 1.094522 2.369750 4.289325 4.375381 3.631165 13 H 2.134601 3.859371 3.848542 3.686824 2.824794 14 H 4.621892 5.842764 5.531097 3.100532 1.807583 15 H 5.006647 5.306353 4.188217 1.807587 3.100518 16 H 2.799760 3.097991 1.804419 2.829548 3.692302 11 12 13 14 15 11 H 0.000000 12 H 2.479578 0.000000 13 H 1.804437 3.098015 0.000000 14 H 4.189791 5.310739 3.555636 0.000000 15 H 5.531553 5.846895 4.275294 2.524067 0.000000 16 H 3.848521 3.859368 2.235343 4.281284 3.560997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182352 1.9906818 1.4980737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1319028960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180707197E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 0.000153685 -0.000006891 0.000033858 2 6 0.000106428 0.000008108 -0.000026843 3 6 -0.000250604 -0.000196935 -0.000003999 4 6 -0.000253735 0.000197988 -0.000005728 5 6 0.000103723 -0.000011537 -0.000030764 6 6 0.000158812 0.000009694 0.000041471 7 1 0.000013566 0.000000924 0.000010107 8 1 0.000008274 0.000000551 -0.000002192 9 1 -0.000255308 0.000131848 0.000179197 10 1 -0.000254000 -0.000128549 0.000177665 11 1 0.000008536 -0.000000813 -0.000001402 12 1 0.000013345 -0.000002190 0.000014861 13 1 0.000008960 0.000001508 -0.000012967 14 1 0.000215493 -0.000136504 -0.000183049 15 1 0.000214312 0.000133481 -0.000181693 16 1 0.000008513 -0.000000683 -0.000008522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255308 RMS 0.000121181 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 = 0.579864177 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 1.526539 -0.736278 -0.221100 2 6 0 0.843813 -1.506517 0.629729 3 6 0 -2.266580 -0.660506 -0.422873 4 6 0 -2.264786 0.666865 -0.423661 5 6 0 0.847234 1.504095 0.629265 6 6 0 1.529997 0.732041 -0.219886 7 1 0 2.150312 -1.187818 -0.998893 8 1 0 0.869687 -2.585934 0.599056 9 1 0 -1.470384 -1.255225 -0.853031 10 1 0 -1.467015 1.258923 -0.854568 11 1 0 0.878210 2.583428 0.600400 12 1 0 2.159081 1.181910 -0.994365 13 1 0 0.209027 1.117314 1.411982 14 1 0 -3.055038 1.266526 0.005954 15 1 0 -3.058447 -1.257520 0.007454 16 1 0 0.210817 -1.118044 1.415821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 3.799237 3.390907 0.000000 4 C 4.047713 3.936574 1.327372 0.000000 5 C 2.490752 3.010614 3.935521 3.390321 0.000000 6 C 1.468324 2.490750 4.048998 3.800809 1.335399 7 H 1.094507 2.112089 4.485398 4.823260 3.405189 8 H 2.127284 1.080163 3.819396 4.631585 4.090203 9 H 3.106475 2.759934 1.082891 2.123643 3.896460 10 H 3.652872 3.897528 2.123646 1.082891 2.760003 11 H 3.480752 4.090194 4.632483 3.821039 1.080162 12 H 2.162751 3.405180 4.827791 4.490164 2.112089 13 H 2.799750 2.810581 3.557522 3.113237 1.081460 14 H 5.005359 4.824925 2.125797 1.081046 3.958874 15 H 4.620176 3.959402 1.081046 2.125797 4.823641 16 H 2.134568 1.081451 3.118915 3.563455 2.810572 6 7 8 9 10 6 C 0.000000 7 H 2.162754 0.000000 8 H 3.480752 2.479551 0.000000 9 H 3.654091 3.624260 3.058640 0.000000 10 H 3.108457 4.369489 4.728227 2.514151 0.000000 11 H 2.127281 4.289321 5.169369 4.729018 3.061262 12 H 1.094507 2.369749 4.289309 4.374085 3.629607 13 H 2.134570 3.859345 3.848554 3.685057 2.822485 14 H 4.621603 5.842020 5.531428 3.099711 1.806204 15 H 5.006381 5.305542 4.188666 1.806207 3.099713 16 H 2.799748 3.097960 1.804416 2.827180 3.690496 11 12 13 14 15 11 H 0.000000 12 H 2.479548 0.000000 13 H 1.804428 3.097965 0.000000 14 H 4.190231 5.309881 3.557148 0.000000 15 H 5.531883 5.846115 4.276555 2.524049 0.000000 16 H 3.848535 3.859342 2.235363 4.282489 3.562449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183649 1.9913796 1.4984486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418714133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172416218E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000159448 -0.000000340 0.000027300 2 6 0.000105514 -0.000000285 -0.000016363 3 6 -0.000253898 -0.000000481 -0.000009017 4 6 -0.000255729 0.000001626 -0.000011836 5 6 0.000101701 -0.000000442 -0.000018772 6 6 0.000165927 -0.000000109 0.000033072 7 1 0.000016996 -0.000000014 0.000005207 8 1 0.000008592 -0.000000043 -0.000001665 9 1 -0.000002282 0.000000905 0.000038361 10 1 -0.000002591 -0.000000776 0.000037884 11 1 0.000009079 -0.000000019 -0.000001145 12 1 0.000019112 -0.000000011 0.000007039 13 1 0.000003639 0.000000068 -0.000005591 14 1 -0.000040684 -0.000000798 -0.000040454 15 1 -0.000040387 0.000000865 -0.000040001 16 1 0.000005562 -0.000000148 -0.000004020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255729 RMS 0.000067300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004672972 Magnitude of analytic gradient = 0.0004662659 Magnitude of difference = 0.0000055926 Angle between gradients (degrees)= 0.6747 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 = 0.860117726 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23238 # 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 1.537843 -0.736299 -0.219175 2 6 0 0.851566 -1.506537 0.628789 3 6 0 -2.284849 -0.660456 -0.423730 4 6 0 -2.283226 0.666908 -0.424776 5 6 0 0.854630 1.504054 0.628105 6 6 0 1.541896 0.732029 -0.217436 7 1 0 2.164339 -1.187834 -0.994805 8 1 0 0.877119 -2.585969 0.597800 9 1 0 -1.473196 -1.255118 -0.825609 10 1 0 -1.470160 1.258940 -0.827654 11 1 0 0.886168 2.583397 0.599705 12 1 0 2.175436 1.181916 -0.988300 13 1 0 0.212156 1.117334 1.407379 14 1 0 -3.089043 1.266561 -0.023605 15 1 0 -3.092131 -1.257488 -0.021619 16 1 0 0.216069 -1.118154 1.412914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 3.828913 3.414784 0.000000 4 C 4.075761 3.957370 1.327365 0.000000 5 C 2.490752 3.010592 3.955729 3.414017 0.000000 6 C 1.468335 2.490750 4.077444 3.831291 1.335401 7 H 1.094524 2.112109 4.516584 4.852405 3.405207 8 H 2.127271 1.080179 3.840464 4.649156 4.090196 9 H 3.115010 2.753725 1.083471 2.123911 3.891668 10 H 3.660506 3.893520 2.123900 1.083461 2.753900 11 H 3.480752 4.090184 4.650307 3.842857 1.080178 12 H 2.162783 3.405201 4.858726 4.523545 2.112124 13 H 2.799836 2.810648 3.570509 3.128355 1.081477 14 H 5.045570 4.862519 2.126082 1.081602 4.004209 15 H 4.663403 4.004722 1.081594 2.126068 4.860574 16 H 2.134623 1.081457 3.136454 3.579109 2.810633 6 7 8 9 10 6 C 0.000000 7 H 2.162779 0.000000 8 H 3.480754 2.479537 0.000000 9 H 3.661885 3.642089 3.053070 0.000000 10 H 3.118090 4.384544 4.724929 2.514060 0.000000 11 H 2.127267 4.289333 5.169374 4.725708 3.056767 12 H 1.094533 2.369786 4.289324 4.390685 3.649947 13 H 2.134641 3.859444 3.848642 3.668129 2.801002 14 H 4.665715 5.879228 5.564043 3.100490 1.807577 15 H 5.046854 5.346253 4.231251 1.807583 3.100466 16 H 2.799828 3.098020 1.804406 2.807732 3.676151 11 12 13 14 15 11 H 0.000000 12 H 2.479541 0.000000 13 H 1.804431 3.098051 0.000000 14 H 4.233779 5.352808 3.601098 0.000000 15 H 5.564648 5.884933 4.312787 2.524052 0.000000 16 H 3.848613 3.859440 2.235498 4.321368 3.608530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259264 1.9635431 1.4816602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9575759100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 0.000198 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770935030E-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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132357 -0.000003565 0.000024341 2 6 0.000100723 0.000004410 -0.000014962 3 6 -0.000224162 -0.000182323 -0.000007635 4 6 -0.000229456 0.000183548 -0.000010176 5 6 0.000096737 -0.000008831 -0.000020324 6 6 0.000139727 0.000007288 0.000034880 7 1 0.000011675 0.000000342 0.000005907 8 1 0.000007736 0.000000379 -0.000001655 9 1 -0.000244187 0.000123076 0.000155530 10 1 -0.000241752 -0.000118401 0.000153247 11 1 0.000008131 -0.000000692 -0.000000580 12 1 0.000011692 -0.000001918 0.000012200 13 1 0.000008292 0.000001266 -0.000010202 14 1 0.000208349 -0.000127055 -0.000159124 15 1 0.000206102 0.000122734 -0.000157068 16 1 0.000008037 -0.000000260 -0.000004379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244187 RMS 0.000111055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575125005 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 1.537515 -0.736299 -0.219327 2 6 0 0.851484 -1.506542 0.628823 3 6 0 -2.284459 -0.660456 -0.423617 4 6 0 -2.282834 0.666908 -0.424662 5 6 0 0.854562 1.504059 0.628147 6 6 0 1.541547 0.732030 -0.217603 7 1 0 2.163787 -1.187833 -0.995133 8 1 0 0.877029 -2.585974 0.597814 9 1 0 -1.472288 -1.255109 -0.823010 10 1 0 -1.469250 1.258948 -0.825057 11 1 0 0.886059 2.583403 0.599706 12 1 0 2.174800 1.181916 -0.988685 13 1 0 0.212404 1.117345 1.407668 14 1 0 -3.089187 1.266544 -0.026021 15 1 0 -3.092277 -1.257489 -0.024034 16 1 0 0.216238 -1.118165 1.413150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828181 3.414327 0.000000 4 C 4.075072 3.956976 1.327366 0.000000 5 C 2.490751 3.010602 3.955349 3.413574 0.000000 6 C 1.468335 2.490748 4.076736 3.830535 1.335391 7 H 1.094520 2.112096 4.515711 4.851591 3.405200 8 H 2.127266 1.080179 3.840045 4.648809 4.090207 9 H 3.113280 2.751537 1.082935 2.123633 3.890129 10 H 3.659037 3.891980 2.123636 1.082934 2.751725 11 H 3.480752 4.090195 4.649947 3.842417 1.080179 12 H 2.162774 3.405188 4.857842 4.522594 2.112096 13 H 2.799826 2.810659 3.570505 3.128345 1.081466 14 H 5.045306 4.862891 2.125794 1.081057 4.004686 15 H 4.663126 4.005184 1.081057 2.125795 4.860970 16 H 2.134614 1.081454 3.136351 3.579022 2.810649 6 7 8 9 10 6 C 0.000000 7 H 2.162778 0.000000 8 H 3.480752 2.479522 0.000000 9 H 3.660388 3.640769 3.051104 0.000000 10 H 3.116335 4.383448 4.723665 2.514060 0.000000 11 H 2.127262 4.289327 5.169386 4.724416 3.054770 12 H 1.094521 2.369783 4.289311 4.389510 3.648536 13 H 2.134617 3.859429 3.848657 3.666422 2.798763 14 H 4.665416 5.878510 5.564345 3.099724 1.806298 15 H 5.046580 5.345474 4.231661 1.806303 3.099727 16 H 2.799825 3.098004 1.804406 2.805403 3.674385 11 12 13 14 15 11 H 0.000000 12 H 2.479517 0.000000 13 H 1.804423 3.098011 0.000000 14 H 4.234175 5.351957 3.602531 0.000000 15 H 5.564950 5.884161 4.313992 2.524036 0.000000 16 H 3.848631 3.859424 2.235520 4.322486 3.609873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260474 1.9641911 1.4820098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9668792817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763704450E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000135850 -0.000000291 0.000020537 2 6 0.000101761 -0.000000391 -0.000007445 3 6 -0.000228142 -0.000000349 -0.000011605 4 6 -0.000230896 0.000001706 -0.000015779 5 6 0.000096294 -0.000000582 -0.000010819 6 6 0.000144959 -0.000000118 0.000028694 7 1 0.000013334 -0.000000003 0.000003282 8 1 0.000008049 -0.000000048 -0.000001118 9 1 -0.000004172 0.000000893 0.000033438 10 1 -0.000004632 -0.000000680 0.000032736 11 1 0.000008724 -0.000000035 -0.000000380 12 1 0.000016317 -0.000000001 0.000005868 13 1 0.000004181 0.000000033 -0.000004152 14 1 -0.000034488 -0.000000786 -0.000035996 15 1 -0.000034043 0.000000805 -0.000035323 16 1 0.000006902 -0.000000154 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230896 RMS 0.000060226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180478 Magnitude of analytic gradient = 0.0004172573 Magnitude of difference = 0.0000051408 Angle between gradients (degrees)= 0.6969 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867303957 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49353 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49353 2 -0.04144 -11.23238 3 -0.04140 -10.97129 4 -0.04135 -10.71025 5 -0.04129 -10.44926 6 -0.04123 -10.18825 7 -0.04116 -9.92718 8 -0.04109 -9.66603 9 -0.04102 -9.40483 10 -0.04094 -9.14360 11 -0.04086 -8.88240 12 -0.04078 -8.62124 13 -0.04069 -8.36013 14 -0.04060 -8.09903 15 -0.04049 -7.83791 16 -0.04037 -7.57675 17 -0.04024 -7.31555 18 -0.04008 -7.05432 19 -0.03989 -6.79306 20 -0.03967 -6.53179 21 -0.03941 -6.27051 22 -0.03910 -6.00922 23 -0.03874 -5.74792 24 -0.03832 -5.48663 25 -0.03783 -5.22534 26 -0.03725 -4.96405 27 -0.03657 -4.70276 28 -0.03578 -4.44147 29 -0.03487 -4.18018 30 -0.03382 -3.91888 31 -0.03261 -3.65758 32 -0.03123 -3.39627 33 -0.02966 -3.13497 34 -0.02788 -2.87366 35 -0.02590 -2.61235 36 -0.02369 -2.35104 37 -0.02125 -2.08974 38 -0.01858 -1.82845 39 -0.01571 -1.56717 40 -0.01265 -1.30592 41 -0.00947 -1.04469 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78382 49 -0.02125 1.04508 50 -0.03112 1.30634 51 -0.04157 1.56760 52 -0.05220 1.82886 53 -0.06272 2.09014 54 -0.07288 2.35142 55 -0.08242 2.61271 56 -0.09108 2.87399 57 -0.09857 3.13526 58 -0.10460 3.39648 59 -0.10885 3.65742 60 -0.11120 3.91535 61 -0.11226 4.16569 62 -0.11300 4.42630 63 -0.11358 4.68758 64 -0.11401 4.94889 65 -0.11432 5.21021 66 -0.11452 5.47154 67 -0.11462 5.73289 -------------------------------------------------------------------------- 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 1.537515 -0.736299 -0.219327 2 6 0 0.851484 -1.506542 0.628823 3 6 0 -2.284459 -0.660456 -0.423617 4 6 0 -2.282834 0.666908 -0.424662 5 6 0 0.854562 1.504059 0.628147 6 6 0 1.541547 0.732030 -0.217603 7 1 0 2.163787 -1.187833 -0.995133 8 1 0 0.877029 -2.585974 0.597814 9 1 0 -1.472288 -1.255109 -0.823010 10 1 0 -1.469250 1.258948 -0.825057 11 1 0 0.886059 2.583403 0.599706 12 1 0 2.174800 1.181916 -0.988685 13 1 0 0.212404 1.117345 1.407668 14 1 0 -3.089187 1.266544 -0.026021 15 1 0 -3.092277 -1.257489 -0.024034 16 1 0 0.216238 -1.118165 1.413150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828181 3.414327 0.000000 4 C 4.075072 3.956976 1.327366 0.000000 5 C 2.490751 3.010602 3.955349 3.413574 0.000000 6 C 1.468335 2.490748 4.076736 3.830535 1.335391 7 H 1.094520 2.112096 4.515711 4.851591 3.405200 8 H 2.127266 1.080179 3.840045 4.648809 4.090207 9 H 3.113280 2.751537 1.082935 2.123633 3.890129 10 H 3.659037 3.891980 2.123636 1.082934 2.751725 11 H 3.480752 4.090195 4.649947 3.842417 1.080179 12 H 2.162774 3.405188 4.857842 4.522594 2.112096 13 H 2.799826 2.810659 3.570505 3.128345 1.081466 14 H 5.045306 4.862891 2.125794 1.081057 4.004686 15 H 4.663126 4.005184 1.081057 2.125795 4.860970 16 H 2.134614 1.081454 3.136351 3.579022 2.810649 6 7 8 9 10 6 C 0.000000 7 H 2.162778 0.000000 8 H 3.480752 2.479522 0.000000 9 H 3.660388 3.640769 3.051104 0.000000 10 H 3.116335 4.383448 4.723665 2.514060 0.000000 11 H 2.127262 4.289327 5.169386 4.724416 3.054770 12 H 1.094521 2.369783 4.289311 4.389510 3.648536 13 H 2.134617 3.859429 3.848657 3.666422 2.798763 14 H 4.665416 5.878510 5.564345 3.099724 1.806298 15 H 5.046580 5.345474 4.231661 1.806303 3.099727 16 H 2.799825 3.098004 1.804406 2.805403 3.674385 11 12 13 14 15 11 H 0.000000 12 H 2.479517 0.000000 13 H 1.804423 3.098011 0.000000 14 H 4.234175 5.351957 3.602531 0.000000 15 H 5.564950 5.884161 4.313992 2.524036 0.000000 16 H 3.848631 3.859424 2.235520 4.322486 3.609873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260474 1.9641911 1.4820098 ********************************************************************** 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 4.114545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288613 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324460 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 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 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851816 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851811 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862932 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 0.845134 0.000000 0.000000 0.000000 14 H 0.000000 0.859950 0.000000 0.000000 15 H 0.000000 0.000000 0.859955 0.000000 16 H 0.000000 0.000000 0.000000 0.845171 Mulliken charges: 1 1 C -0.114545 2 C -0.324433 3 C -0.288548 4 C -0.288613 5 C -0.324460 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.148189 11 H 0.147425 12 H 0.137068 13 H 0.154866 14 H 0.140050 15 H 0.140045 16 H 0.154829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022182 3 C -0.000319 4 C -0.000374 5 C -0.022169 6 C 0.022521 APT charges: 1 1 C -0.114545 2 C -0.324433 3 C -0.288548 4 C -0.288613 5 C -0.324460 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.148189 11 H 0.147425 12 H 0.137068 13 H 0.154866 14 H 0.140050 15 H 0.140045 16 H 0.154829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022182 3 C -0.000319 4 C -0.000374 5 C -0.022169 6 C 0.022521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329668792817D+02 E-N=-2.239818512703D+02 KE=-2.079568863646D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.009 0.033 52.733 -15.583 0.003 24.005 This type of calculation cannot be archived. Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 16:30:57 2018.