Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6852. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3801 1.41007 0.50975 H 0.26673 2.48052 0.40107 H 0.06414 1.03996 1.48013 C 1.26059 0.70515 -0.28497 H 1.84705 1.22223 -1.04394 C 1.26 -0.70602 -0.28506 H 1.84596 -1.22349 -1.04417 C 0.37906 -1.41037 0.50966 H 0.26476 -2.48071 0.40078 H 0.06331 -1.04012 1.48005 C -1.45676 -0.69036 -0.25396 H -1.29349 -1.2429 -1.17137 H -1.98391 -1.24611 0.51136 C -1.45619 0.69141 -0.2542 H -1.29206 1.24348 -1.17175 H -1.98335 1.24789 0.51058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380104 1.410070 0.509747 2 1 0 0.266732 2.480524 0.401067 3 1 0 0.064140 1.039963 1.480132 4 6 0 1.260591 0.705145 -0.284966 5 1 0 1.847054 1.222228 -1.043944 6 6 0 1.260003 -0.706024 -0.285063 7 1 0 1.845963 -1.223485 -1.044174 8 6 0 0.379061 -1.410372 0.509658 9 1 0 0.264762 -2.480708 0.400776 10 1 0 0.063310 -1.040124 1.480050 11 6 0 -1.456759 -0.690358 -0.253960 12 1 0 -1.293485 -1.242904 -1.171366 13 1 0 -1.983909 -1.246105 0.511361 14 6 0 -1.456194 0.691412 -0.254204 15 1 0 -1.292056 1.243479 -1.171749 16 1 0 -1.983347 1.247892 0.510577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.085569 1.811254 0.000000 4 C 1.379763 2.147177 2.158511 0.000000 5 H 2.145037 2.483704 3.095636 1.089661 0.000000 6 C 2.425654 3.407558 2.755807 1.411169 2.153761 7 H 3.391021 4.278127 3.830171 2.153757 2.445713 8 C 2.820442 3.894032 2.654268 2.425682 3.391057 9 H 3.894012 4.961232 3.687870 3.407576 4.278154 10 H 2.654298 3.687892 2.080087 2.755853 3.830212 11 C 2.892942 3.667966 2.883439 3.054895 3.898364 12 H 3.558836 4.332521 3.753008 3.332252 3.994508 13 H 3.555816 4.354918 3.218560 3.868888 4.815384 14 C 2.114729 2.568808 2.332558 2.716994 3.437572 15 H 2.377246 2.536504 2.985491 2.755394 3.141783 16 H 2.369009 2.567923 2.274967 3.383873 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379763 2.145023 0.000000 9 H 2.147180 2.483684 1.081914 0.000000 10 H 2.158546 3.095671 1.085561 1.811270 0.000000 11 C 2.716985 3.437533 2.114655 2.568592 2.332324 12 H 2.755735 3.142083 2.377246 2.536124 2.985301 13 H 3.383629 4.133778 2.368673 2.567683 2.274179 14 C 3.054751 3.898092 2.892947 3.667838 2.883530 15 H 3.331633 3.993664 3.558467 4.331984 3.752852 16 H 3.869128 4.815451 3.556310 4.355285 3.219270 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082801 1.818864 0.000000 14 C 1.381770 2.146914 2.149080 0.000000 15 H 2.146902 2.486383 3.083756 1.083332 0.000000 16 H 2.149099 3.083651 2.493997 1.082797 1.818825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992917 3.8662020 2.4556644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480605787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860242571 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=3.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-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=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268473 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856129 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280344 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268473 2 H 0.134667 3 H 0.149211 4 C -0.153895 5 H 0.137505 6 C -0.153888 7 H 0.137505 8 C -0.268475 9 H 0.134671 10 H 0.149215 11 C -0.280348 12 H 0.143871 13 H 0.137454 14 C -0.280344 15 H 0.143866 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 4 C -0.016390 6 C -0.016383 8 C 0.015410 11 C 0.000976 14 C 0.000981 APT charges: 1 1 C -0.268473 2 H 0.134667 3 H 0.149211 4 C -0.153895 5 H 0.137505 6 C -0.153888 7 H 0.137505 8 C -0.268475 9 H 0.134671 10 H 0.149215 11 C -0.280348 12 H 0.143871 13 H 0.137454 14 C -0.280344 15 H 0.143866 16 H 0.137460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 4 C -0.016390 6 C -0.016383 8 C 0.015410 11 C 0.000976 14 C 0.000981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5518 N-N= 1.440480605787D+02 E-N=-2.461459734268D+02 KE=-2.102705718825D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.004 60.147 -7.647 0.002 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038079 -0.000005515 0.000002426 2 1 0.000007214 0.000001455 -0.000002329 3 1 0.000010703 0.000006567 0.000004906 4 6 -0.000026432 -0.000021296 0.000009231 5 1 0.000000818 0.000002285 0.000003251 6 6 -0.000017947 0.000015167 0.000016483 7 1 0.000003591 -0.000001995 0.000004977 8 6 0.000029278 0.000008684 -0.000017118 9 1 0.000016382 -0.000003734 0.000003472 10 1 0.000025742 -0.000007159 0.000013858 11 6 -0.000011367 0.000055966 0.000000279 12 1 -0.000005599 0.000002585 0.000002135 13 1 -0.000035386 0.000003953 -0.000021390 14 6 -0.000008794 -0.000050173 -0.000010750 15 1 -0.000017738 -0.000003503 -0.000001975 16 1 -0.000008543 -0.000003287 -0.000007457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055966 RMS 0.000017370 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 0.336232 1.405222 0.509474 2 1 0 0.234945 2.477347 0.401872 3 1 0 0.050872 1.043863 1.493392 4 6 0 1.235631 0.699309 -0.282956 5 1 0 1.825701 1.224886 -1.033005 6 6 0 1.235048 -0.700171 -0.283053 7 1 0 1.824611 -1.226130 -1.033234 8 6 0 0.335193 -1.405492 0.509386 9 1 0 0.232981 -2.477510 0.401584 10 1 0 0.050039 -1.044016 1.493311 11 6 0 -1.467173 -0.697655 -0.243210 12 1 0 -1.330109 -1.240231 -1.171357 13 1 0 -2.020742 -1.243427 0.511273 14 6 0 -1.466602 0.698716 -0.243452 15 1 0 -1.328658 1.240834 -1.171740 16 1 0 -2.020189 1.245234 0.510474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082261 0.000000 3 H 1.086326 1.811125 0.000000 4 C 1.391107 2.152157 2.162819 0.000000 5 H 2.151809 2.481539 3.092809 1.089489 0.000000 6 C 2.422530 3.400875 2.756752 1.399481 2.148754 7 H 3.394000 4.278120 3.831822 2.148751 2.451016 8 C 2.810715 3.885621 2.654891 2.422558 3.394035 9 H 3.885603 4.954858 3.691243 3.400895 4.278147 10 H 2.654921 3.691263 2.087879 2.756798 3.831862 11 C 2.870696 3.659778 2.890178 3.042736 3.893964 12 H 3.549692 4.329530 3.771615 3.336780 4.006879 13 H 3.545515 4.352500 3.238493 3.874144 4.824157 14 C 2.077561 2.544648 2.332055 2.702522 3.426296 15 H 2.371785 2.539699 3.007462 2.767448 3.157448 16 H 2.361847 2.572067 2.301298 3.395281 4.144106 6 7 8 9 10 6 C 0.000000 7 H 1.089490 0.000000 8 C 1.391107 2.151794 0.000000 9 H 2.152162 2.481520 1.082262 0.000000 10 H 2.162856 3.092847 1.086317 1.811144 0.000000 11 C 2.702516 3.426261 2.077488 2.544438 2.331824 12 H 2.767812 3.157774 2.371801 2.539341 3.007285 13 H 3.395034 4.143977 2.361503 2.571821 2.300500 14 C 3.042592 3.893696 2.870701 3.659654 2.890270 15 H 3.336144 4.006021 3.549314 4.328990 3.771451 16 H 3.874385 4.824227 3.546009 4.352868 3.239210 11 12 13 14 15 11 C 0.000000 12 H 1.083804 0.000000 13 H 1.083305 1.818853 0.000000 14 C 1.396371 2.153869 2.156061 0.000000 15 H 2.153856 2.481066 3.079459 1.083808 0.000000 16 H 2.156081 3.079335 2.488662 1.083303 1.818812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151026 3.9046715 2.4736877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1655982705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.050553 0.000017 0.008204 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111552491365 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.015772061 -0.003668228 -0.003213481 2 1 -0.000249563 -0.000202684 -0.000175658 3 1 0.001159757 0.000429668 0.000483469 4 6 0.002106461 -0.005717402 -0.002600505 5 1 0.000442023 0.000183239 0.000570959 6 6 0.002119752 0.005709896 -0.002592782 7 1 0.000444887 -0.000183389 0.000572743 8 6 -0.015778340 0.003683248 -0.003232274 9 1 -0.000239956 0.000200472 -0.000169692 10 1 0.001174501 -0.000431158 0.000492480 11 6 0.013981789 -0.008105693 0.005656823 12 1 -0.000863666 0.000323582 -0.000220509 13 1 -0.000833971 0.000327342 -0.000503328 14 6 0.013990393 0.008101239 0.005647203 15 1 -0.000874249 -0.000323469 -0.000224858 16 1 -0.000807757 -0.000326662 -0.000490592 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778340 RMS 0.005058992 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 = 0.000020186 at pt 45 Maximum DWI gradient std dev = 0.028344565 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318972 1.401216 0.505685 2 1 0 0.232124 2.475110 0.399681 3 1 0 0.065759 1.049004 1.502049 4 6 0 1.237889 0.693119 -0.285757 5 1 0 1.832089 1.227676 -1.025639 6 6 0 1.237323 -0.693987 -0.285848 7 1 0 1.831034 -1.228925 -1.025848 8 6 0 0.317927 -1.401471 0.505589 9 1 0 0.230244 -2.475287 0.399452 10 1 0 0.065068 -1.049183 1.502021 11 6 0 -1.451761 -0.706309 -0.236941 12 1 0 -1.341533 -1.236890 -1.175809 13 1 0 -2.032979 -1.240058 0.505655 14 6 0 -1.451179 0.707362 -0.237191 15 1 0 -1.340200 1.237505 -1.176221 16 1 0 -2.032173 1.241884 0.505007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082602 0.000000 3 H 1.086697 1.810158 0.000000 4 C 1.404347 2.157981 2.167209 0.000000 5 H 2.159766 2.479418 3.088859 1.089150 0.000000 6 C 2.420696 3.394635 2.758107 1.387106 2.143320 7 H 3.398465 4.278845 3.833460 2.143317 2.456601 8 C 2.802686 3.878976 2.657319 2.420715 3.398493 9 H 3.878973 4.950397 3.696403 3.394651 4.278869 10 H 2.657368 3.696444 2.098187 2.758129 3.833473 11 C 2.851079 3.655432 2.899668 3.032326 3.891788 12 H 3.541794 4.328685 3.791663 3.342237 4.021009 13 H 3.536665 4.352516 3.261488 3.880990 4.834596 14 C 2.041258 2.522706 2.332975 2.689545 3.416464 15 H 2.368219 2.547025 3.030739 2.781335 3.175875 16 H 2.356538 2.580500 2.330796 3.408777 4.156392 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 C 1.404349 2.159760 0.000000 9 H 2.157980 2.479400 1.082606 0.000000 10 H 2.167216 3.088862 1.086703 1.810170 0.000000 11 C 2.689557 3.416467 2.041175 2.522581 2.332878 12 H 2.781596 3.176120 2.368120 2.546676 3.030600 13 H 3.408746 4.156467 2.356441 2.580552 2.330446 14 C 3.032193 3.891544 2.851076 3.655373 2.899881 15 H 3.341713 4.020275 3.541477 4.328263 3.791662 16 H 3.881064 4.834541 3.536989 4.352819 3.262122 11 12 13 14 15 11 C 0.000000 12 H 1.084039 0.000000 13 H 1.083582 1.818084 0.000000 14 C 1.413672 2.161746 2.163967 0.000000 15 H 2.161737 2.474395 3.073592 1.084042 0.000000 16 H 2.163983 3.073508 2.481942 1.083571 1.818069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261222 3.9383203 2.4887012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2412234413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000203 0.000000 0.000164 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107297298838 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-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=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-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=2.58D-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 -0.032893073 -0.007837595 -0.007420397 2 1 -0.000488217 -0.000406480 -0.000361644 3 1 0.002356852 0.000873120 0.001120031 4 6 0.004022833 -0.010458664 -0.005168755 5 1 0.001041652 0.000451972 0.001254182 6 6 0.004037758 0.010453549 -0.005165729 7 1 0.001043235 -0.000452977 0.001255283 8 6 -0.032892336 0.007864112 -0.007417706 9 1 -0.000485347 0.000406797 -0.000359452 10 1 0.002361134 -0.000875970 0.001119468 11 6 0.029467711 -0.016272390 0.012081687 12 1 -0.001759670 0.000638660 -0.000542251 13 1 -0.001769352 0.000648980 -0.000969780 14 6 0.029483370 0.016250378 0.012079652 15 1 -0.001762639 -0.000636889 -0.000541411 16 1 -0.001763912 -0.000646604 -0.000963178 ------------------------------------------------------------------- Cartesian Forces: Max 0.032893073 RMS 0.010506592 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 = 0.000013464 at pt 17 Maximum DWI gradient std dev = 0.010500619 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301597 1.397129 0.501658 2 1 0 0.229104 2.472770 0.397439 3 1 0 0.080278 1.054334 1.509595 4 6 0 1.239986 0.687758 -0.288486 5 1 0 1.839023 1.230736 -1.017610 6 6 0 1.239427 -0.688628 -0.288576 7 1 0 1.837977 -1.231992 -1.017813 8 6 0 0.300553 -1.397370 0.501562 9 1 0 0.227237 -2.472946 0.397221 10 1 0 0.079605 -1.054528 1.509569 11 6 0 -1.436166 -0.714837 -0.230510 12 1 0 -1.352406 -1.233029 -1.179618 13 1 0 -2.044430 -1.236171 0.499962 14 6 0 -1.435577 0.715878 -0.230759 15 1 0 -1.351086 1.233658 -1.180027 16 1 0 -2.043596 1.238005 0.499340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083106 0.000000 3 H 1.087395 1.808590 0.000000 4 C 1.417077 2.163017 2.170805 0.000000 5 H 2.167842 2.477267 3.084001 1.088712 0.000000 6 C 2.419582 3.389071 2.759521 1.376386 2.138917 7 H 3.403165 4.279798 3.834655 2.138913 2.462729 8 C 2.794500 3.872200 2.659982 2.419601 3.403192 9 H 3.872198 4.945716 3.701443 3.389085 4.279820 10 H 2.660035 3.701487 2.108862 2.759536 3.834660 11 C 2.831306 3.650792 2.908184 3.021990 3.889942 12 H 3.532725 4.326803 3.810050 3.347243 4.035047 13 H 3.526772 4.351518 3.283315 3.887227 4.844570 14 C 2.004573 2.500492 2.332638 2.676333 3.406937 15 H 2.363503 2.553585 3.052052 2.794012 3.194242 16 H 2.350587 2.588473 2.359066 3.421309 4.168444 6 7 8 9 10 6 C 0.000000 7 H 1.088712 0.000000 8 C 1.417081 2.167838 0.000000 9 H 2.163015 2.477250 1.083109 0.000000 10 H 2.170804 3.083994 1.087398 1.808597 0.000000 11 C 2.676351 3.406949 2.004488 2.500380 2.332558 12 H 2.794267 3.194484 2.363398 2.553250 3.051925 13 H 3.421302 4.168541 2.350517 2.588559 2.358777 14 C 3.021858 3.889705 2.831300 3.650741 2.908411 15 H 3.346733 4.034335 3.532415 4.326398 3.810065 16 H 3.887283 4.844507 3.527073 4.351812 3.283939 11 12 13 14 15 11 C 0.000000 12 H 1.084594 0.000000 13 H 1.084142 1.816561 0.000000 14 C 1.430716 2.169214 2.171440 0.000000 15 H 2.169206 2.466687 3.066454 1.084593 0.000000 16 H 2.171462 3.066375 2.474176 1.084135 1.816553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373609 3.9731470 2.5035873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3274884058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000156 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100376817576 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=9.20D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 -0.046266694 -0.011399452 -0.011346787 2 1 -0.000730658 -0.000571764 -0.000533792 3 1 0.003175087 0.001236467 0.001422253 4 6 0.004967103 -0.012418571 -0.006885994 5 1 0.001585666 0.000713865 0.001897254 6 6 0.004982116 0.012413001 -0.006882893 7 1 0.001586951 -0.000715520 0.001898293 8 6 -0.046262299 0.011436078 -0.011341966 9 1 -0.000728423 0.000572080 -0.000532097 10 1 0.003177235 -0.001239369 0.001422323 11 6 0.041941534 -0.021959827 0.017446942 12 1 -0.002315896 0.000966416 -0.000666048 13 1 -0.002378565 0.000978790 -0.001343065 14 6 0.041959183 0.021928844 0.017450826 15 1 -0.002316952 -0.000963175 -0.000665418 16 1 -0.002375387 -0.000977860 -0.001339833 ------------------------------------------------------------------- Cartesian Forces: Max 0.046266694 RMS 0.014731161 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 = 0.000021096 at pt 28 Maximum DWI gradient std dev = 0.006504091 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284127 1.392765 0.497177 2 1 0 0.225590 2.470209 0.394930 3 1 0 0.094050 1.059762 1.515874 4 6 0 1.241728 0.683406 -0.291013 5 1 0 1.846408 1.234129 -1.008827 6 6 0 1.241174 -0.684278 -0.291101 7 1 0 1.845366 -1.235393 -1.009026 8 6 0 0.283084 -1.392992 0.497084 9 1 0 0.223732 -2.470384 0.394718 10 1 0 0.093385 -1.059967 1.515848 11 6 0 -1.420215 -0.722915 -0.223829 12 1 0 -1.362324 -1.228646 -1.182570 13 1 0 -2.054899 -1.231754 0.494213 14 6 0 -1.419620 0.723944 -0.224077 15 1 0 -1.361006 1.229288 -1.182976 16 1 0 -2.054056 1.233591 0.493602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083867 0.000000 3 H 1.088469 1.806428 0.000000 4 C 1.428787 2.166961 2.173395 0.000000 5 H 2.175761 2.474970 3.078194 1.088206 0.000000 6 C 2.418973 3.384205 2.760929 1.367684 2.135820 7 H 3.407834 4.280918 3.835357 2.135817 2.469523 8 C 2.785758 3.864980 2.662644 2.418992 3.407861 9 H 3.864980 4.940594 3.706176 3.384218 4.280938 10 H 2.662700 3.706223 2.119729 2.760940 3.835356 11 C 2.810825 3.645214 2.915048 3.011344 3.888068 12 H 3.521952 4.323368 3.826152 3.351403 4.048631 13 H 3.515558 4.349140 3.303455 3.892578 4.853854 14 C 1.967303 2.477766 2.330536 2.662498 3.397508 15 H 2.357138 2.558703 3.070785 2.804962 3.212142 16 H 2.343597 2.595332 2.385292 3.432275 4.179822 6 7 8 9 10 6 C 0.000000 7 H 1.088206 0.000000 8 C 1.428792 2.175760 0.000000 9 H 2.166958 2.474954 1.083870 0.000000 10 H 2.173391 3.078182 1.088473 1.806433 0.000000 11 C 2.662519 3.397527 1.967218 2.477662 2.330465 12 H 2.805220 3.212389 2.357035 2.558384 3.070668 13 H 3.432279 4.179929 2.343538 2.595431 2.385031 14 C 3.011214 3.887838 2.810818 3.645168 2.915281 15 H 3.350898 4.047930 3.521646 4.322972 3.826172 16 H 3.892624 4.853789 3.515846 4.349428 3.304073 11 12 13 14 15 11 C 0.000000 12 H 1.085495 0.000000 13 H 1.085046 1.814186 0.000000 14 C 1.446860 2.175914 2.178135 0.000000 15 H 2.175906 2.457934 3.057969 1.085493 0.000000 16 H 2.178159 3.057884 2.465344 1.085040 1.814180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500238 4.0104050 2.5189413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4350207721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916016476820E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054808751 -0.014216330 -0.014767315 2 1 -0.001002354 -0.000719966 -0.000702709 3 1 0.003506518 0.001458644 0.001371134 4 6 0.004794050 -0.011852418 -0.007531163 5 1 0.001975841 0.000925935 0.002427831 6 6 0.004807516 0.011846985 -0.007528038 7 1 0.001976867 -0.000928030 0.002428854 8 6 -0.054801577 0.014259355 -0.014760457 9 1 -0.001000317 0.000720538 -0.000701211 10 1 0.003507713 -0.001461673 0.001370928 11 6 0.050496713 -0.024494078 0.021333933 12 1 -0.002450279 0.001254974 -0.000578025 13 1 -0.002534233 0.001271196 -0.001564831 14 6 0.050515737 0.024456795 0.021340783 15 1 -0.002450550 -0.001251222 -0.000577106 16 1 -0.002532894 -0.001270703 -0.001562608 ------------------------------------------------------------------- Cartesian Forces: Max 0.054808751 RMS 0.017436836 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 = 0.000018836 at pt 45 Maximum DWI gradient std dev = 0.004532289 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04515 # 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 0.266614 1.388116 0.492221 2 1 0 0.221442 2.467410 0.392084 3 1 0 0.106777 1.065174 1.520770 4 6 0 1.243083 0.679983 -0.293317 5 1 0 1.854113 1.237822 -0.999300 6 6 0 1.242533 -0.680857 -0.293404 7 1 0 1.853074 -1.239094 -0.999495 8 6 0 0.265574 -1.388330 0.492130 9 1 0 0.219591 -2.467582 0.391877 10 1 0 0.106115 -1.065391 1.520743 11 6 0 -1.403931 -0.730466 -0.216901 12 1 0 -1.371011 -1.223787 -1.184572 13 1 0 -2.064086 -1.226853 0.488542 14 6 0 -1.403330 0.731483 -0.217146 15 1 0 -1.369692 1.224443 -1.184974 16 1 0 -2.063240 1.228691 0.487938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084870 0.000000 3 H 1.089841 1.803703 0.000000 4 C 1.439449 2.169889 2.174966 0.000000 5 H 2.183432 2.472539 3.071440 1.087637 0.000000 6 C 2.418734 3.379956 2.762209 1.360841 2.133928 7 H 3.412375 4.282159 3.835485 2.133925 2.476916 8 C 2.776446 3.857289 2.665145 2.418754 3.412403 9 H 3.857290 4.934992 3.710457 3.379969 4.282178 10 H 2.665205 3.710506 2.130566 2.762217 3.835480 11 C 2.789617 3.638558 2.919943 3.000315 3.886020 12 H 3.509343 4.318180 3.839541 3.354424 4.061436 13 H 3.502890 4.345171 3.321374 3.896754 4.862157 14 C 1.929529 2.454482 2.326397 2.648010 3.388078 15 H 2.348887 2.561988 3.086483 2.813909 3.229175 16 H 2.335306 2.600651 2.408828 3.441397 4.190181 6 7 8 9 10 6 C 0.000000 7 H 1.087637 0.000000 8 C 1.439455 2.183432 0.000000 9 H 2.169886 2.472522 1.084873 0.000000 10 H 2.174959 3.071424 1.089845 1.803706 0.000000 11 C 2.648034 3.388103 1.929444 2.454385 2.326332 12 H 2.814172 3.229429 2.348790 2.561685 3.086377 13 H 3.441407 4.190292 2.335252 2.600756 2.408584 14 C 3.000185 3.885796 2.789609 3.638516 2.920178 15 H 3.353921 4.060744 3.509039 4.317792 3.839564 16 H 3.896794 4.862092 3.503168 4.345455 3.321987 11 12 13 14 15 11 C 0.000000 12 H 1.086663 0.000000 13 H 1.086211 1.810987 0.000000 14 C 1.461949 2.181751 2.183958 0.000000 15 H 2.181744 2.448230 3.048227 1.086661 0.000000 16 H 2.183983 3.048134 2.455544 1.086205 1.810984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644769 4.0503991 2.5349194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5675435920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817232289464E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059522975 -0.016308418 -0.017611194 2 1 -0.001283085 -0.000844246 -0.000864826 3 1 0.003467199 0.001557472 0.001107128 4 6 0.003908381 -0.010034534 -0.007435318 5 1 0.002219923 0.001083773 0.002844806 6 6 0.003919594 0.010029701 -0.007432253 7 1 0.002220705 -0.001086155 0.002845798 8 6 -0.059513191 0.016354754 -0.017602780 9 1 -0.001281162 0.000845073 -0.000863455 10 1 0.003467752 -0.001560359 0.001106728 11 6 0.055827292 -0.024745438 0.023956310 12 1 -0.002276350 0.001480207 -0.000366479 13 1 -0.002362225 0.001498617 -0.001643226 14 6 0.055846566 0.024704458 0.023965655 15 1 -0.002276332 -0.001476306 -0.000365350 16 1 -0.002362090 -0.001498598 -0.001641544 ------------------------------------------------------------------- Cartesian Forces: Max 0.059522975 RMS 0.018978692 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 = 0.003305545 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30642 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249113 1.383210 0.486799 2 1 0 0.216576 2.464377 0.388854 3 1 0 0.118243 1.070484 1.524260 4 6 0 1.244049 0.677352 -0.295398 5 1 0 1.862031 1.241772 -0.989030 6 6 0 1.243501 -0.678227 -0.295485 7 1 0 1.860995 -1.243053 -0.989222 8 6 0 0.248076 -1.383410 0.486711 9 1 0 0.214732 -2.464546 0.388651 10 1 0 0.117582 -1.070711 1.524231 11 6 0 -1.387362 -0.737459 -0.209742 12 1 0 -1.378277 -1.218516 -1.185609 13 1 0 -2.071798 -1.221540 0.483092 14 6 0 -1.386756 0.738464 -0.209983 15 1 0 -1.376959 1.219186 -1.186007 16 1 0 -2.070953 1.223378 0.482494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086082 0.000000 3 H 1.091444 1.800487 0.000000 4 C 1.449126 2.171948 2.175579 0.000000 5 H 2.190794 2.469989 3.063782 1.087013 0.000000 6 C 2.418740 3.376219 2.763271 1.355579 2.133069 7 H 3.416732 4.283485 3.835000 2.133066 2.484825 8 C 2.766621 3.849160 2.667389 2.418759 3.416759 9 H 3.849162 4.928924 3.714210 3.376232 4.283503 10 H 2.667451 3.714260 2.141195 2.763277 3.834992 11 C 2.767753 3.630797 2.922716 2.988871 3.883710 12 H 3.494900 4.311171 3.849998 3.356097 4.073237 13 H 3.488749 4.339531 3.336718 3.899574 4.869298 14 C 1.891367 2.430649 2.320099 2.632900 3.378587 15 H 2.338652 2.563209 3.098917 2.820718 3.245052 16 H 2.325569 2.604158 2.429246 3.448550 4.199296 6 7 8 9 10 6 C 0.000000 7 H 1.087013 0.000000 8 C 1.449132 2.190795 0.000000 9 H 2.171945 2.469972 1.086086 0.000000 10 H 2.175570 3.063762 1.091448 1.800488 0.000000 11 C 2.632927 3.378615 1.891285 2.430558 2.320038 12 H 2.820985 3.245313 2.338561 2.562921 3.098819 13 H 3.448562 4.199408 2.325517 2.604266 2.429013 14 C 2.988742 3.883491 2.767744 3.630757 2.922951 15 H 3.355595 4.072553 3.494600 4.310790 3.850022 16 H 3.899611 4.869234 3.489020 4.339810 3.337326 11 12 13 14 15 11 C 0.000000 12 H 1.088033 0.000000 13 H 1.087569 1.807082 0.000000 14 C 1.475923 2.186707 2.188893 0.000000 15 H 2.186701 2.437702 3.037406 1.088031 0.000000 16 H 2.188919 3.037304 2.444919 1.087563 1.807081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809003 4.0932260 2.5515873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7267750227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712779414027E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 -0.061477942 -0.017689182 -0.019825481 2 1 -0.001547193 -0.000936048 -0.001013764 3 1 0.003191625 0.001567668 0.000749141 4 6 0.002704684 -0.007932111 -0.006939763 5 1 0.002348066 0.001191013 0.003165239 6 6 0.002713651 0.007928086 -0.006936781 7 1 0.002348627 -0.001193560 0.003166188 8 6 -0.061465720 0.017736568 -0.019815869 9 1 -0.001545359 0.000937098 -0.001012489 10 1 0.003191713 -0.001570225 0.000748646 11 6 0.058678204 -0.023638665 0.025568039 12 1 -0.001919451 0.001638836 -0.000109237 13 1 -0.001999005 0.001655478 -0.001608392 14 6 0.058697139 0.023596012 0.025579507 15 1 -0.001919405 -0.001635017 -0.000107967 16 1 -0.001999633 -0.001655951 -0.001607017 ------------------------------------------------------------------- Cartesian Forces: Max 0.061477942 RMS 0.019695556 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 = 0.002477004 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56770 # 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 0.231672 1.378094 0.480938 2 1 0 0.210965 2.461143 0.385207 3 1 0 0.128333 1.075640 1.526398 4 6 0 1.244638 0.675356 -0.297269 5 1 0 1.870088 1.245940 -0.978004 6 6 0 1.244093 -0.676232 -0.297355 7 1 0 1.869053 -1.247230 -0.978193 8 6 0 0.230638 -1.378281 0.480852 9 1 0 0.209127 -2.461308 0.385008 10 1 0 0.127671 -1.075875 1.526368 11 6 0 -1.370568 -0.743894 -0.202374 12 1 0 -1.384038 -1.212896 -1.185731 13 1 0 -2.077956 -1.215894 0.477987 14 6 0 -1.369956 0.744888 -0.202612 15 1 0 -1.382720 1.213579 -1.186124 16 1 0 -2.077114 1.217730 0.477393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087469 0.000000 3 H 1.093227 1.796876 0.000000 4 C 1.457925 2.173313 2.175345 0.000000 5 H 2.197813 2.467336 3.055281 1.086349 0.000000 6 C 2.418883 3.372887 2.764065 1.351588 2.133050 7 H 3.420878 4.284874 3.833903 2.133047 2.493170 8 C 2.756375 3.840666 2.669338 2.418903 3.420905 9 H 3.840667 4.922452 3.717433 3.372899 4.284891 10 H 2.669401 3.717483 2.151515 2.764068 3.833891 11 C 2.745345 3.621984 2.923365 2.977008 3.881094 12 H 3.478726 4.302377 3.857501 3.356307 4.083915 13 H 3.473206 4.332248 3.349329 3.900958 4.875201 14 C 1.852944 2.406320 2.311653 2.617230 3.369001 15 H 2.326461 2.562290 3.108068 2.825377 3.259619 16 H 2.314351 2.605740 2.446344 3.453738 4.207063 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 C 1.457933 2.197815 0.000000 9 H 2.173309 2.467319 1.087473 0.000000 10 H 2.175334 3.055258 1.093232 1.796876 0.000000 11 C 2.617260 3.369033 1.852864 2.406234 2.311596 12 H 2.825649 3.259886 2.326378 2.562017 3.107977 13 H 3.453751 4.207175 2.314300 2.605849 2.446119 14 C 2.976879 3.880881 2.745336 3.621946 2.923599 15 H 3.355807 4.083239 3.478429 4.302003 3.857524 16 H 3.900992 4.875140 3.473471 4.332523 3.349932 11 12 13 14 15 11 C 0.000000 12 H 1.089558 0.000000 13 H 1.089069 1.802634 0.000000 14 C 1.488782 2.190808 2.192976 0.000000 15 H 2.190802 2.426475 3.025716 1.089555 0.000000 16 H 2.193002 3.025604 2.433624 1.089063 1.802634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993315 4.1388412 2.5689446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128813044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606455293259E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-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=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061365383 -0.018375137 -0.021377912 2 1 -0.001773693 -0.000990219 -0.001144946 3 1 0.002782826 0.001520224 0.000373779 4 6 0.001428809 -0.006016491 -0.006257579 5 1 0.002387541 0.001252934 0.003404088 6 6 0.001435858 0.006013326 -0.006254662 7 1 0.002387921 -0.001255554 0.003404983 8 6 -0.061350947 0.018421848 -0.021367387 9 1 -0.001771944 0.000991452 -0.001143746 10 1 0.002782578 -0.001522355 0.000373263 11 6 0.059540901 -0.021768071 0.026334545 12 1 -0.001475392 0.001736055 0.000143021 13 1 -0.001545903 0.001745119 -0.001490396 14 6 0.059559264 0.021725387 0.026347757 15 1 -0.001475452 -0.001732467 0.000144392 16 1 -0.001546984 -0.001746052 -0.001489198 ------------------------------------------------------------------- Cartesian Forces: Max 0.061365383 RMS 0.019788295 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= -0.0038888704 Current lowest Hessian eigenvalue = 0.0003117885 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 = 0.001968183 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82899 # 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 0.214332 1.372825 0.474669 2 1 0 0.204613 2.457754 0.381111 3 1 0 0.137014 1.080633 1.527288 4 6 0 1.244872 0.673848 -0.298949 5 1 0 1.878244 1.250296 -0.966182 6 6 0 1.244329 -0.674725 -0.299035 7 1 0 1.877211 -1.251594 -0.966368 8 6 0 0.213303 -1.372998 0.474587 9 1 0 0.202781 -2.457915 0.380916 10 1 0 0.136351 -1.080873 1.527256 11 6 0 -1.353604 -0.749793 -0.194820 12 1 0 -1.388292 -1.206973 -1.185025 13 1 0 -2.082564 -1.209980 0.473321 14 6 0 -1.352987 0.750774 -0.195054 15 1 0 -1.386974 1.207667 -1.185413 16 1 0 -2.081727 1.211812 0.472731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088999 0.000000 3 H 1.095153 1.792974 0.000000 4 C 1.465970 2.174153 2.174389 0.000000 5 H 2.204466 2.464588 3.045991 1.085658 0.000000 6 C 2.419084 3.369871 2.764576 1.348573 2.133691 7 H 3.424811 4.286321 3.832217 2.133688 2.501890 8 C 2.745823 3.831902 2.671012 2.419105 3.424838 9 H 3.831904 4.915669 3.720189 3.369882 4.286336 10 H 2.671077 3.720241 2.161506 2.764578 3.832202 11 C 2.722525 3.612215 2.921995 2.964738 3.878169 12 H 3.460974 4.291894 3.862168 3.355022 4.093449 13 H 3.456387 4.323420 3.359208 3.900902 4.879870 14 C 1.814377 2.381568 2.301167 2.601073 3.359318 15 H 2.312430 2.559271 3.114069 2.827966 3.272847 16 H 2.301698 2.605402 2.460103 3.457044 4.213469 6 7 8 9 10 6 C 0.000000 7 H 1.085657 0.000000 8 C 1.465977 2.204468 0.000000 9 H 2.174149 2.464569 1.089004 0.000000 10 H 2.174375 3.045964 1.095158 1.792973 0.000000 11 C 2.601106 3.359353 1.814301 2.381488 2.301114 12 H 2.828244 3.273120 2.312355 2.559012 3.113986 13 H 3.457058 4.213580 2.301648 2.605510 2.459885 14 C 2.964609 3.877961 2.722516 3.612179 2.922227 15 H 3.354522 4.092780 3.460682 4.291526 3.862190 16 H 3.900934 4.879811 3.456647 4.323690 3.359806 11 12 13 14 15 11 C 0.000000 12 H 1.091202 0.000000 13 H 1.090673 1.797814 0.000000 14 C 1.500567 2.194097 2.196262 0.000000 15 H 2.194091 2.414640 3.013347 1.091200 0.000000 16 H 2.196288 3.013225 2.421792 1.090667 1.797816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197071 4.1871222 2.5869454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250400677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501211545602E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059559067 -0.018378290 -0.022242046 2 1 -0.001947054 -0.001003637 -0.001255370 3 1 0.002313253 0.001439351 0.000026769 4 6 0.000215749 -0.004443911 -0.005501232 5 1 0.002358903 0.001274526 0.003570084 6 6 0.000221311 0.004441561 -0.005498364 7 1 0.002359138 -0.001277143 0.003570920 8 6 -0.059542723 0.018422924 -0.022230870 9 1 -0.001945397 0.001004997 -0.001254234 10 1 0.002312770 -0.001441017 0.000026291 11 6 0.058682627 -0.019456944 0.026339899 12 1 -0.001011984 0.001779377 0.000360280 13 1 -0.001072166 0.001773804 -0.001314698 14 6 0.058700328 0.019415623 0.026354443 15 1 -0.001012208 -0.001776100 0.000361720 16 1 -0.001073481 -0.001775122 -0.001313593 ------------------------------------------------------------------- Cartesian Forces: Max 0.059559067 RMS 0.019354260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661415 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09028 # 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 0.197130 1.367463 0.468024 2 1 0 0.197533 2.454264 0.376518 3 1 0 0.144320 1.085494 1.527050 4 6 0 1.244772 0.672704 -0.300461 5 1 0 1.886501 1.254823 -0.953479 6 6 0 1.244230 -0.673581 -0.300545 7 1 0 1.885468 -1.256131 -0.953662 8 6 0 0.196106 -1.367624 0.467945 9 1 0 0.195706 -2.454420 0.376327 10 1 0 0.143655 -1.085740 1.527017 11 6 0 -1.336523 -0.755176 -0.187101 12 1 0 -1.391098 -1.200761 -1.183596 13 1 0 -2.085686 -1.203841 0.469167 14 6 0 -1.335900 0.756145 -0.187331 15 1 0 -1.389780 1.201466 -1.183978 16 1 0 -2.084853 1.205668 0.468580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090647 0.000000 3 H 1.097192 1.788879 0.000000 4 C 1.473368 2.174619 2.172829 0.000000 5 H 2.210732 2.461739 3.035933 1.084948 0.000000 6 C 2.419293 3.367107 2.764824 1.346285 2.134849 7 H 3.428545 4.287836 3.829979 2.134846 2.510955 8 C 2.735087 3.822982 2.672484 2.419315 3.428573 9 H 3.822983 4.908685 3.722606 3.367118 4.287850 10 H 2.672551 3.722657 2.171233 2.764825 3.829961 11 C 2.699421 3.601597 2.918780 2.952079 3.874960 12 H 3.441815 4.279826 3.864203 3.352254 4.101890 13 H 3.438438 4.313167 3.366467 3.899448 4.883362 14 C 1.775777 2.356470 2.288804 2.584498 3.349557 15 H 2.296726 2.554255 3.117144 2.828614 3.284813 16 H 2.287712 2.603220 2.470630 3.458595 4.218569 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 C 1.473376 2.210734 0.000000 9 H 2.174614 2.461720 1.090651 0.000000 10 H 2.172814 3.035904 1.097197 1.788877 0.000000 11 C 2.584533 3.349596 1.775705 2.356397 2.288755 12 H 2.828896 3.285090 2.296660 2.554010 3.117068 13 H 3.458609 4.218678 2.287663 2.603328 2.470416 14 C 2.951950 3.874756 2.699412 3.601563 2.919009 15 H 3.351756 4.101229 3.441527 4.279465 3.864224 16 H 3.899478 4.883306 3.438693 4.313433 3.367059 11 12 13 14 15 11 C 0.000000 12 H 1.092943 0.000000 13 H 1.092352 1.792787 0.000000 14 C 1.511321 2.196604 2.198798 0.000000 15 H 2.196599 2.402227 3.000446 1.092941 0.000000 16 H 2.198824 3.000314 2.409509 1.092346 1.792789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419096 4.2379216 2.6055179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619524581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399635736162E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.056221425 -0.017695614 -0.022383778 2 1 -0.002055698 -0.000974039 -0.001342937 3 1 0.001833124 0.001343319 -0.000265303 4 6 -0.000860054 -0.003219487 -0.004723955 5 1 0.002276609 0.001259162 0.003665986 6 6 -0.000855554 0.003217855 -0.004721114 7 1 0.002276740 -0.001261714 0.003666755 8 6 -0.056203606 0.017736939 -0.022372231 9 1 -0.002054145 0.000975468 -0.001341859 10 1 0.001832488 -0.001344528 -0.000265705 11 6 0.056208973 -0.016860700 0.025609106 12 1 -0.000576467 0.001775516 0.000525687 13 1 -0.000624325 0.001747821 -0.001101703 14 6 0.056225919 0.016822009 0.025624520 15 1 -0.000576869 -0.001772585 0.000527170 16 1 -0.000625711 -0.001749424 -0.001100641 ------------------------------------------------------------------- Cartesian Forces: Max 0.056225919 RMS 0.018426638 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 = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001489609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35158 # 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 0.180102 1.362079 0.461024 2 1 0 0.189725 2.450738 0.371345 3 1 0 0.150331 1.090307 1.525806 4 6 0 1.244352 0.671827 -0.301823 5 1 0 1.894907 1.259526 -0.939739 6 6 0 1.243812 -0.672705 -0.301906 7 1 0 1.893874 -1.260843 -0.939920 8 6 0 0.179084 -1.362227 0.460949 9 1 0 0.187904 -2.450888 0.371159 10 1 0 0.149664 -1.090557 1.525771 11 6 0 -1.319369 -0.760054 -0.179230 12 1 0 -1.392550 -1.194239 -1.181548 13 1 0 -2.087414 -1.197492 0.465578 14 6 0 -1.318742 0.761012 -0.179455 15 1 0 -1.391235 1.194954 -1.181925 16 1 0 -2.086586 1.199313 0.464996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092389 0.000000 3 H 1.099321 1.784686 0.000000 4 C 1.480207 2.174837 2.170769 0.000000 5 H 2.216576 2.458774 3.025078 1.084227 0.000000 6 C 2.419480 3.364560 2.764859 1.344532 2.136416 7 H 3.432110 4.289449 3.827226 2.136413 2.520370 8 C 2.724306 3.814032 2.673887 2.419503 3.432137 9 H 3.814034 4.901627 3.724874 3.364571 4.289463 10 H 2.673955 3.724926 2.180864 2.764858 3.827206 11 C 2.676151 3.590221 2.913933 2.939044 3.871517 12 H 3.421408 4.266254 3.863858 3.348040 4.109356 13 H 3.419510 4.301607 3.371292 3.896656 4.885768 14 C 1.737247 2.331100 2.274758 2.567563 3.339773 15 H 2.279542 2.547366 3.117560 2.827465 3.295686 16 H 2.272528 2.599313 2.478104 3.458526 4.222462 6 7 8 9 10 6 C 0.000000 7 H 1.084227 0.000000 8 C 1.480214 2.216578 0.000000 9 H 2.174832 2.458754 1.092394 0.000000 10 H 2.170752 3.025046 1.099326 1.784683 0.000000 11 C 2.567601 3.339816 1.737182 2.331034 2.274713 12 H 2.827751 3.295968 2.279485 2.547136 3.117491 13 H 3.458540 4.222569 2.272481 2.599420 2.477894 14 C 2.938915 3.871318 2.676143 3.590189 2.914158 15 H 3.347544 4.108703 3.421127 4.265901 3.863877 16 H 3.896683 4.885716 3.419761 4.301869 3.371878 11 12 13 14 15 11 C 0.000000 12 H 1.094766 0.000000 13 H 1.094085 1.787700 0.000000 14 C 1.521066 2.198327 2.200605 0.000000 15 H 2.198322 2.389193 2.987094 1.094764 0.000000 16 H 2.200629 2.986952 2.396805 1.094079 1.787703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657960 4.2910991 2.6245741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221652801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304247183280E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051379428 -0.016304105 -0.021755078 2 1 -0.002090093 -0.000899209 -0.001405877 3 1 0.001377608 0.001245879 -0.000487207 4 6 -0.001751523 -0.002290523 -0.003945844 5 1 0.002150282 0.001207853 0.003688780 6 6 -0.001747717 0.002289475 -0.003943031 7 1 0.002150353 -0.001210282 0.003689484 8 6 -0.051360752 0.016340988 -0.021743508 9 1 -0.002088669 0.000900646 -0.001404861 10 1 0.001376886 -0.001246667 -0.000487505 11 6 0.052110677 -0.014039368 0.024125268 12 1 -0.000202000 0.001728619 0.000630101 13 1 -0.000234182 0.001671621 -0.000867190 14 6 0.052126646 0.014004500 0.024141014 15 1 -0.000202567 -0.001726035 0.000631596 16 1 -0.000235522 -0.001673391 -0.000866141 ------------------------------------------------------------------- Cartesian Forces: Max 0.052126646 RMS 0.016998953 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61288 # 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 0.163292 1.356757 0.453673 2 1 0 0.181153 2.447255 0.365441 3 1 0 0.155162 1.095226 1.523663 4 6 0 1.243616 0.671144 -0.303051 5 1 0 1.903578 1.264429 -0.924692 6 6 0 1.243077 -0.672022 -0.303133 7 1 0 1.902546 -1.265756 -0.924870 8 6 0 0.162280 -1.356894 0.453601 9 1 0 0.179337 -2.447399 0.365259 10 1 0 0.154492 -1.095478 1.523627 11 6 0 -1.302189 -0.764414 -0.171211 12 1 0 -1.392767 -1.187334 -1.178982 13 1 0 -2.087850 -1.190911 0.462611 14 6 0 -1.301556 0.765360 -0.171430 15 1 0 -1.391454 1.188059 -1.179353 16 1 0 -2.087028 1.192725 0.462033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094207 0.000000 3 H 1.101519 1.780487 0.000000 4 C 1.486538 2.174920 2.168285 0.000000 5 H 2.221939 2.455661 3.013309 1.083501 0.000000 6 C 2.419636 3.362226 2.764762 1.343167 2.138327 7 H 3.435544 4.291217 3.823990 2.138324 2.530185 8 C 2.713651 3.805217 2.675439 2.419659 3.435570 9 H 3.805218 4.894654 3.727289 3.362238 4.291230 10 H 2.675507 3.727340 2.190705 2.764760 3.823968 11 C 2.652825 3.578144 2.907701 2.925633 3.867929 12 H 3.399894 4.251200 3.861406 3.342411 4.116029 13 H 3.399755 4.288831 3.373923 3.892577 4.887209 14 C 1.698906 2.305521 2.259243 2.550314 3.330069 15 H 2.261076 2.538711 3.115595 2.824659 3.305740 16 H 2.256306 2.593804 2.482736 3.456963 4.225291 6 7 8 9 10 6 C 0.000000 7 H 1.083501 0.000000 8 C 1.486545 2.221939 0.000000 9 H 2.174915 2.455639 1.094211 0.000000 10 H 2.168268 3.013275 1.101523 1.780484 0.000000 11 C 2.550356 3.330116 1.698850 2.305463 2.259202 12 H 2.824948 3.306026 2.261029 2.538495 3.115532 13 H 3.456977 4.225396 2.256262 2.593911 2.482531 14 C 2.925504 3.867735 2.652817 3.578114 2.907922 15 H 3.341918 4.115386 3.399619 4.250854 3.861423 16 H 3.892604 4.887159 3.400002 4.289088 3.374502 11 12 13 14 15 11 C 0.000000 12 H 1.096663 0.000000 13 H 1.095853 1.782690 0.000000 14 C 1.529774 2.199203 2.201650 0.000000 15 H 2.199197 2.375393 2.973300 1.096661 0.000000 16 H 2.201672 2.973148 2.383637 1.095848 1.782693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912115 4.3465416 2.6440072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042291760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217675150784E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.044975711 -0.014161079 -0.020293554 2 1 -0.002040584 -0.000776604 -0.001442194 3 1 0.000972002 0.001157633 -0.000629778 4 6 -0.002417611 -0.001590503 -0.003167312 5 1 0.001985269 0.001118166 0.003628792 6 6 -0.002414193 0.001589879 -0.003164527 7 1 0.001985325 -0.001120420 0.003629428 8 6 -0.044957102 0.014192446 -0.020282430 9 1 -0.002039322 0.000777988 -0.001441245 10 1 0.000971243 -0.001158063 -0.000629966 11 6 0.046296432 -0.011005461 0.021841880 12 1 0.000087100 0.001638729 0.000668762 13 1 0.000075509 0.001546456 -0.000623216 14 6 0.046310956 0.010975571 0.021857295 15 1 0.000086392 -0.001636474 0.000670233 16 1 0.000074298 -0.001548264 -0.000622170 ------------------------------------------------------------------- Cartesian Forces: Max 0.046310956 RMS 0.015040215 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509750 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87419 # 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 0.146768 1.351629 0.445944 2 1 0 0.171715 2.443930 0.358516 3 1 0 0.158961 1.100531 1.520697 4 6 0 1.242550 0.670602 -0.304151 5 1 0 1.912749 1.269582 -0.907860 6 6 0 1.242012 -0.671480 -0.304233 7 1 0 1.911717 -1.270919 -0.908035 8 6 0 0.145764 -1.351754 0.445877 9 1 0 0.169904 -2.444068 0.358338 10 1 0 0.158287 -1.100784 1.520660 11 6 0 -1.285040 -0.768194 -0.163032 12 1 0 -1.391877 -1.179902 -1.175986 13 1 0 -2.087093 -1.184031 0.460349 14 6 0 -1.284402 0.769130 -0.163246 15 1 0 -1.390567 1.180637 -1.176350 16 1 0 -2.086276 1.185836 0.459776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096079 0.000000 3 H 1.103763 1.776387 0.000000 4 C 1.492373 2.174974 2.165427 0.000000 5 H 2.226702 2.452346 3.000373 1.082778 0.000000 6 C 2.419771 3.360142 2.764668 1.342082 2.140554 7 H 3.438903 4.293234 3.820296 2.140551 2.540501 8 C 2.703382 3.796778 2.677519 2.419794 3.438929 9 H 3.796778 4.887999 3.730333 3.360153 4.293246 10 H 2.677588 3.730383 2.201315 2.764664 3.820272 11 C 2.629558 3.565374 2.900382 2.911830 3.864343 12 H 3.377385 4.234581 3.857145 3.335365 4.122185 13 H 3.379336 4.274890 3.374658 3.887241 4.887836 14 C 1.660922 2.279795 2.242495 2.532794 3.320643 15 H 2.241534 2.528329 3.111513 2.820314 3.315402 16 H 2.239233 2.586808 2.484737 3.454003 4.227250 6 7 8 9 10 6 C 0.000000 7 H 1.082778 0.000000 8 C 1.492379 2.226701 0.000000 9 H 2.174968 2.452323 1.096083 0.000000 10 H 2.165409 3.000336 1.103767 1.776384 0.000000 11 C 2.532841 3.320694 1.660876 2.279746 2.242460 12 H 2.820606 3.315691 2.241497 2.528127 3.111457 13 H 3.454017 4.227352 2.239194 2.586917 2.484537 14 C 2.911700 3.864153 2.629553 3.565347 2.900597 15 H 3.334876 4.121553 3.377119 4.234244 3.857161 16 H 3.887266 4.887791 3.379580 4.275143 3.375229 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.097640 1.777902 0.000000 14 C 1.537324 2.199072 2.201822 0.000000 15 H 2.199066 2.360539 2.958984 1.098631 0.000000 16 H 2.201841 2.958821 2.369867 1.097635 1.777905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179766 4.4041671 2.6636668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2066143077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142757659238E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036914588 -0.011211170 -0.017927721 2 1 -0.001894655 -0.000603535 -0.001448884 3 1 0.000635484 0.001087277 -0.000687073 4 6 -0.002805892 -0.001056521 -0.002373796 5 1 0.001782216 0.000982455 0.003466536 6 6 -0.002802630 0.001056125 -0.002371051 7 1 0.001782308 -0.000984478 0.003467106 8 6 -0.036897386 0.011236038 -0.017917692 9 1 -0.001893604 0.000604808 -0.001448021 10 1 0.000634721 -0.001087425 -0.000687160 11 6 0.038624087 -0.007764994 0.018695186 12 1 0.000270815 0.001499801 0.000639696 13 1 0.000286905 0.001368742 -0.000379339 14 6 0.038636344 0.007741180 0.018709432 15 1 0.000269999 -0.001497852 0.000641089 16 1 0.000285878 -0.001370449 -0.000378306 ------------------------------------------------------------------- Cartesian Forces: Max 0.038636344 RMS 0.012508556 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13548 # 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 0.130666 1.346935 0.437749 2 1 0 0.161184 2.440974 0.349958 3 1 0 0.161929 1.106790 1.516933 4 6 0 1.241111 0.670161 -0.305108 5 1 0 1.922892 1.275059 -0.888340 6 6 0 1.240575 -0.671040 -0.305188 7 1 0 1.921861 -1.276407 -0.888512 8 6 0 0.129670 -1.347049 0.437687 9 1 0 0.159379 -2.441105 0.349785 10 1 0 0.161251 -1.107044 1.516897 11 6 0 -1.268035 -0.771244 -0.154659 12 1 0 -1.390043 -1.171676 -1.172628 13 1 0 -2.085222 -1.176719 0.458963 14 6 0 -1.267391 0.772169 -0.154865 15 1 0 -1.388738 1.172421 -1.172984 16 1 0 -2.084411 1.178515 0.458396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097980 0.000000 3 H 1.106022 1.772534 0.000000 4 C 1.497647 2.175116 2.162201 0.000000 5 H 2.230639 2.448746 2.985740 1.082075 0.000000 6 C 2.419932 3.358412 2.764829 1.341201 2.143110 7 H 3.442277 4.295662 3.816170 2.143107 2.551467 8 C 2.693984 3.789169 2.680884 2.419955 3.442302 9 H 3.789169 4.882079 3.734943 3.358423 4.295673 10 H 2.680952 3.734993 2.213834 2.764825 3.816144 11 C 2.606529 3.551851 2.892409 2.897602 3.861043 12 H 3.353993 4.216137 3.851463 3.326849 4.128301 13 H 3.358488 4.259803 3.373930 3.880626 4.887885 14 C 1.623611 2.254015 2.224824 2.515067 3.311916 15 H 2.221150 2.516115 3.105565 2.814530 3.325425 16 H 2.221567 2.578421 2.484289 3.449704 4.228651 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497652 2.230637 0.000000 9 H 2.175110 2.448722 1.097983 0.000000 10 H 2.162182 2.985703 1.106026 1.772533 0.000000 11 C 2.515119 3.311973 1.623577 2.253976 2.224796 12 H 2.814825 3.325717 2.221125 2.515929 3.105516 13 H 3.449719 4.228751 2.221534 2.578531 2.484094 14 C 2.897472 3.860859 2.606527 3.551827 2.892620 15 H 3.326365 4.127681 3.353737 4.215811 3.851478 16 H 3.880650 4.887844 3.358728 4.260051 3.374493 11 12 13 14 15 11 C 0.000000 12 H 1.100679 0.000000 13 H 1.099425 1.773524 0.000000 14 C 1.543413 2.197593 2.200863 0.000000 15 H 2.197587 2.344098 2.943943 1.100678 0.000000 16 H 2.200878 2.943770 2.355234 1.099421 1.773526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457990 4.4638846 2.6832638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5269597942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825364105356E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027138476 -0.007410798 -0.014596549 2 1 -0.001632714 -0.000378770 -0.001420388 3 1 0.000383715 0.001042625 -0.000655508 4 6 -0.002828506 -0.000633732 -0.001532874 5 1 0.001533876 0.000783884 0.003164875 6 6 -0.002825250 0.000633316 -0.001530206 7 1 0.001534060 -0.000785613 0.003165390 8 6 -0.027124573 0.007428366 -0.014588487 9 1 -0.001631944 0.000379870 -0.001419641 10 1 0.000382958 -0.001042587 -0.000655523 11 6 0.028957110 -0.004379398 0.014627777 12 1 0.000328606 0.001295973 0.000544161 13 1 0.000384191 0.001127509 -0.000144603 14 6 0.028965850 0.004362636 0.014639785 15 1 0.000327719 -0.001294311 0.000545401 16 1 0.000383376 -0.001128969 -0.000143609 ------------------------------------------------------------------- Cartesian Forces: Max 0.028965850 RMS 0.009376097 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002627646 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39672 # 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 0.115345 1.343279 0.428835 2 1 0 0.149099 2.438888 0.338230 3 1 0 0.164424 1.115448 1.512283 4 6 0 1.239226 0.669801 -0.305813 5 1 0 1.935117 1.280908 -0.864228 6 6 0 1.238692 -0.670680 -0.305891 7 1 0 1.934088 -1.282270 -0.864396 8 6 0 0.114357 -1.343384 0.428777 9 1 0 0.147299 -2.439011 0.338062 10 1 0 0.163740 -1.115701 1.512246 11 6 0 -1.251507 -0.773198 -0.146002 12 1 0 -1.387604 -1.162156 -1.168934 13 1 0 -2.082287 -1.168764 0.458908 14 6 0 -1.250859 0.774114 -0.146201 15 1 0 -1.386307 1.162914 -1.169280 16 1 0 -2.081482 1.170550 0.458349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099867 0.000000 3 H 1.108231 1.769217 0.000000 4 C 1.502128 2.175509 2.158535 0.000000 5 H 2.233265 2.444725 2.968254 1.081455 0.000000 6 C 2.420281 3.357308 2.765874 1.340480 2.146029 7 H 3.445835 4.298781 3.811740 2.146026 2.563179 8 C 2.686663 3.783516 2.687442 2.420303 3.445858 9 H 3.783515 4.877900 3.743430 3.357319 4.298790 10 H 2.687509 3.743479 2.231150 2.765868 3.811711 11 C 2.584220 3.537467 2.884745 2.882973 3.858727 12 H 3.330004 4.195297 3.845152 3.316817 4.135442 13 H 3.337792 4.243678 3.372675 3.872669 4.887854 14 C 1.587806 2.228459 2.206831 2.497374 3.304973 15 H 2.200332 2.501633 3.098032 2.807518 3.337489 16 H 2.203804 2.568775 2.481513 3.444095 4.230184 6 7 8 9 10 6 C 0.000000 7 H 1.081455 0.000000 8 C 1.502131 2.233260 0.000000 9 H 2.175503 2.444702 1.099870 0.000000 10 H 2.158516 2.968215 1.108234 1.769217 0.000000 11 C 2.497432 3.305035 1.587787 2.228433 2.206811 12 H 2.807814 3.337785 2.200320 2.501464 3.097991 13 H 3.444112 4.230282 2.203780 2.568888 2.481325 14 C 2.882844 3.858549 2.584223 3.537447 2.884950 15 H 3.316342 4.134840 3.329761 4.194984 3.845167 16 H 3.872692 4.887819 3.338030 4.243921 3.373227 11 12 13 14 15 11 C 0.000000 12 H 1.102815 0.000000 13 H 1.101174 1.769886 0.000000 14 C 1.547312 2.194043 2.198227 0.000000 15 H 2.194037 2.325070 2.927816 1.102816 0.000000 16 H 2.198238 2.927632 2.339314 1.101170 1.769888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738228 4.5252610 2.7019500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8579894650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399877798077E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-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 -0.015861124 -0.002826044 -0.010326857 2 1 -0.001220972 -0.000110298 -0.001344295 3 1 0.000228734 0.001030150 -0.000537774 4 6 -0.002310016 -0.000274963 -0.000580453 5 1 0.001212706 0.000487093 0.002649667 6 6 -0.002306763 0.000274197 -0.000577928 7 1 0.001213042 -0.000488437 0.002650152 8 6 -0.015852923 0.002835935 -0.010321818 9 1 -0.001220581 0.000111155 -0.001343718 10 1 0.000227961 -0.001030037 -0.000537765 11 6 0.017358073 -0.001127393 0.009669685 12 1 0.000233107 0.000993553 0.000392047 13 1 0.000352681 0.000800380 0.000068471 14 6 0.017361782 0.001118351 0.009678203 15 1 0.000232202 -0.000992195 0.000393014 16 1 0.000352091 -0.000801448 0.000069371 ------------------------------------------------------------------- Cartesian Forces: Max 0.017361782 RMS 0.005713329 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 = 0.005019737 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65767 # 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 0.102269 1.342860 0.418411 2 1 0 0.134929 2.439441 0.318234 3 1 0 0.167389 1.131576 1.506313 4 6 0 1.236976 0.669529 -0.305632 5 1 0 1.952472 1.286484 -0.831328 6 6 0 1.236446 -0.670409 -0.305707 7 1 0 1.951449 -1.287865 -0.831489 8 6 0 0.101287 -1.342956 0.418358 9 1 0 0.133131 -2.439553 0.318073 10 1 0 0.166692 -1.131827 1.506275 11 6 0 -1.237144 -0.773186 -0.136950 12 1 0 -1.386217 -1.150667 -1.164716 13 1 0 -2.078417 -1.160199 0.461823 14 6 0 -1.236495 0.774096 -0.137142 15 1 0 -1.384933 1.151443 -1.165049 16 1 0 -2.077619 1.161973 0.461277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101631 0.000000 3 H 1.110141 1.767229 0.000000 4 C 1.505049 2.176305 2.154217 0.000000 5 H 2.233445 2.440136 2.945350 1.081168 0.000000 6 C 2.421561 3.357649 2.770099 1.339938 2.149047 7 H 3.449990 4.302838 3.808134 2.149043 2.574349 8 C 2.685816 3.783872 2.703946 2.421579 3.450009 9 H 3.783869 4.878994 3.763781 3.357659 4.302846 10 H 2.704011 3.763829 2.263403 2.770090 3.808101 11 C 2.565172 3.522889 2.881171 2.868998 3.859800 12 H 3.307500 4.171558 3.841447 3.306400 4.147011 13 H 3.320027 4.228111 3.374439 3.863771 4.889435 14 C 1.557055 2.204890 2.190805 2.481407 3.303626 15 H 2.180770 2.483757 3.089705 2.800937 3.356766 16 H 2.187801 2.558858 2.476507 3.437614 4.234143 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 1.505051 2.233440 0.000000 9 H 2.176299 2.440114 1.101633 0.000000 10 H 2.154196 2.945309 1.110143 1.767229 0.000000 11 C 2.481470 3.303696 1.557049 2.204876 2.190792 12 H 2.801233 3.357064 2.180772 2.483608 3.089672 13 H 3.437633 4.234239 2.187784 2.558976 2.476328 14 C 2.868875 3.859636 2.565180 3.522873 2.881371 15 H 3.305941 4.146436 3.307273 4.171261 3.841463 16 H 3.863796 4.889411 3.320263 4.228347 3.374978 11 12 13 14 15 11 C 0.000000 12 H 1.104996 0.000000 13 H 1.102746 1.767727 0.000000 14 C 1.547282 2.187016 2.192964 0.000000 15 H 2.187013 2.302110 2.910554 1.104997 0.000000 16 H 2.192970 2.910359 2.322172 1.102744 1.767728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973663 4.5841730 2.7155876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564854944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165353865199E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004764884 0.001790475 -0.005691622 2 1 -0.000622838 0.000132713 -0.001187528 3 1 0.000158858 0.001036716 -0.000374629 4 6 -0.000904519 0.000045500 0.000585139 5 1 0.000730346 0.000036791 0.001784353 6 6 -0.000901611 -0.000047048 0.000587376 7 1 0.000730854 -0.000037578 0.001784863 8 6 -0.004764091 -0.001787359 -0.005690192 9 1 -0.000622901 -0.000132206 -0.001187209 10 1 0.000158021 -0.001036648 -0.000374632 11 6 0.005253561 0.000924011 0.004416839 12 1 -0.000044750 0.000540623 0.000228025 13 1 0.000193986 0.000367650 0.000234451 14 6 0.005251923 -0.000925763 0.004421037 15 1 -0.000045574 -0.000539651 0.000228568 16 1 0.000193619 -0.000368226 0.000235161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691622 RMS 0.002186813 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014497811 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 = 3.91560 # 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 0.096753 1.350953 0.406045 2 1 0 0.123873 2.446461 0.281419 3 1 0 0.171573 1.165290 1.498707 4 6 0 1.236728 0.669398 -0.301875 5 1 0 1.975250 1.286746 -0.794779 6 6 0 1.236205 -0.670283 -0.301944 7 1 0 1.974243 -1.288152 -0.794925 8 6 0 0.095768 -1.351045 0.405993 9 1 0 0.122067 -2.446563 0.281264 10 1 0 0.170848 -1.165542 1.498667 11 6 0 -1.232375 -0.771443 -0.128993 12 1 0 -1.393688 -1.141137 -1.159224 13 1 0 -2.074972 -1.154620 0.471839 14 6 0 -1.231731 0.772353 -0.129176 15 1 0 -1.392427 1.141938 -1.159545 16 1 0 -2.074183 1.156381 0.471312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110846 1.767899 0.000000 4 C 1.505061 2.176380 2.150014 0.000000 5 H 2.230437 2.435311 2.920288 1.081429 0.000000 6 C 2.425900 3.360311 2.783004 1.339681 2.149195 7 H 3.454297 4.304616 3.811790 2.149192 2.574898 8 C 2.701998 3.799652 2.744396 2.425914 3.454309 9 H 3.799649 4.893024 3.811836 3.360317 4.304620 10 H 2.744459 3.811884 2.330831 2.782994 3.811756 11 C 2.560744 3.516070 2.893338 2.863979 3.868885 12 H 3.298787 4.153228 3.851525 3.306383 4.168595 13 H 3.316416 4.223619 3.388717 3.859149 4.895803 14 C 1.544704 2.192918 2.184872 2.476634 3.315473 15 H 2.170810 2.465222 3.084306 2.805592 3.390468 16 H 2.180616 2.555742 2.469624 3.434691 4.244749 6 7 8 9 10 6 C 0.000000 7 H 1.081430 0.000000 8 C 1.505062 2.230432 0.000000 9 H 2.176374 2.435293 1.102909 0.000000 10 H 2.149993 2.920245 1.110849 1.767898 0.000000 11 C 2.476698 3.315547 1.544704 2.192909 2.184862 12 H 2.805882 3.390765 2.170817 2.465088 3.084275 13 H 3.434708 4.244839 2.180603 2.555859 2.469454 14 C 2.863871 3.868743 2.560758 3.516056 2.893533 15 H 3.305954 4.168063 3.298575 4.152946 3.851543 16 H 3.859184 4.895800 3.316646 4.223842 3.389240 11 12 13 14 15 11 C 0.000000 12 H 1.106378 0.000000 13 H 1.103536 1.767681 0.000000 14 C 1.543796 2.179145 2.187578 0.000000 15 H 2.179147 2.283075 2.898527 1.106380 0.000000 16 H 2.187581 2.898329 2.311001 1.103535 1.767681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963331 4.6134758 2.7083428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164083810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000490 0.000000 0.000342 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586699326078E-03 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-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=9.37D-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 -0.000437279 0.003138306 -0.003415276 2 1 -0.000154544 0.000055029 -0.000940230 3 1 0.000069090 0.000932698 -0.000337078 4 6 0.000619528 0.000145868 0.001530798 5 1 0.000259450 -0.000239999 0.000834753 6 6 0.000621365 -0.000147829 0.001532585 7 1 0.000259845 0.000239764 0.000835271 8 6 -0.000439415 -0.003137735 -0.003415040 9 1 -0.000154703 -0.000054861 -0.000940138 10 1 0.000068262 -0.000932695 -0.000337069 11 6 -0.000128724 0.000306330 0.001842398 12 1 -0.000301594 0.000149885 0.000177824 13 1 0.000076012 0.000070091 0.000304058 14 6 -0.000130944 -0.000305208 0.001844492 15 1 -0.000302184 -0.000149265 0.000178092 16 1 0.000075837 -0.000070379 0.000304558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415276 RMS 0.001135299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029661026 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 = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16598 # 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 0.095539 1.361757 0.393603 2 1 0 0.119508 2.454439 0.240735 3 1 0 0.173738 1.203672 1.490343 4 6 0 1.239535 0.669278 -0.295270 5 1 0 1.992798 1.282790 -0.770698 6 6 0 1.239018 -0.670169 -0.295332 7 1 0 1.991806 -1.284214 -0.770827 8 6 0 0.094545 -1.361848 0.393553 9 1 0 0.117691 -2.454534 0.240582 10 1 0 0.172979 -1.203926 1.490302 11 6 0 -1.234180 -0.770939 -0.122858 12 1 0 -1.409440 -1.137185 -1.152492 13 1 0 -2.071948 -1.152475 0.486413 14 6 0 -1.233543 0.771854 -0.123034 15 1 0 -1.408202 1.138013 -1.152802 16 1 0 -2.071168 1.154224 0.485909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110830 1.768864 0.000000 4 C 1.504261 2.174526 2.147071 0.000000 5 H 2.227426 2.430016 2.903023 1.081589 0.000000 6 C 2.431235 3.362120 2.799060 1.339447 2.146673 7 H 3.457296 4.301893 3.822020 2.146671 2.567004 8 C 2.723606 3.819427 2.791257 2.431245 3.457304 9 H 3.819423 4.908974 3.866202 3.362124 4.301896 10 H 2.791322 3.866253 2.407599 2.799054 3.821991 11 C 2.565790 3.516779 2.912687 2.867615 3.879547 12 H 3.301527 4.144698 3.869191 3.318916 4.192525 13 H 3.320840 4.227607 3.406231 3.859498 4.902346 14 C 1.543165 2.189559 2.184009 2.481190 3.330136 15 H 2.168563 2.451289 3.081081 2.822336 3.425458 16 H 2.178579 2.559243 2.459865 3.436010 4.255750 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504261 2.227422 0.000000 9 H 2.174520 2.430002 1.103585 0.000000 10 H 2.147050 2.902978 1.110833 1.768863 0.000000 11 C 2.481251 3.330210 1.543167 2.189551 2.184001 12 H 2.822615 3.425749 2.168571 2.451161 3.081049 13 H 3.436021 4.255832 2.178567 2.559357 2.459703 14 C 2.867521 3.879424 2.565807 3.516764 2.912879 15 H 3.318516 4.192033 3.301328 4.144426 3.869213 16 H 3.859544 4.902359 3.321063 4.227816 3.406739 11 12 13 14 15 11 C 0.000000 12 H 1.106796 0.000000 13 H 1.103919 1.767812 0.000000 14 C 1.542793 2.176040 2.185724 0.000000 15 H 2.176044 2.275198 2.893772 1.106797 0.000000 16 H 2.185727 2.893578 2.306699 1.103917 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809516 4.6164743 2.6886825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093039245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000104 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139011946942E-03 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191329 0.002407749 -0.002749196 2 1 -0.000065571 -0.000061861 -0.000736598 3 1 0.000014100 0.000741587 -0.000326773 4 6 0.000769911 0.000062782 0.001576857 5 1 0.000217149 -0.000129505 0.000456578 6 6 0.000770958 -0.000064204 0.001578348 7 1 0.000217361 0.000129313 0.000456943 8 6 -0.000193130 -0.002407457 -0.002748831 9 1 -0.000065605 0.000061969 -0.000736547 10 1 0.000013405 -0.000741592 -0.000326786 11 6 -0.000514683 -0.000001626 0.001320957 12 1 -0.000315259 0.000065004 0.000180494 13 1 0.000087289 0.000042473 0.000275427 14 6 -0.000516114 0.000002623 0.001322560 15 1 -0.000315699 -0.000064529 0.000180740 16 1 0.000087218 -0.000042724 0.000275824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749196 RMS 0.000917234 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 = 0.025182744 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 = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42662 # 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 0.094557 1.372028 0.380558 2 1 0 0.116252 2.460949 0.199131 3 1 0 0.174789 1.242215 1.480880 4 6 0 1.243351 0.669123 -0.287828 5 1 0 2.009024 1.278891 -0.749174 6 6 0 1.242839 -0.670020 -0.287883 7 1 0 2.008044 -1.280333 -0.749287 8 6 0 0.093555 -1.372117 0.380510 9 1 0 0.114426 -2.461038 0.198981 10 1 0 0.173994 -1.242470 1.480838 11 6 0 -1.236930 -0.770742 -0.116831 12 1 0 -1.428075 -1.134597 -1.144723 13 1 0 -2.068255 -1.150436 0.503015 14 6 0 -1.236300 0.771661 -0.116999 15 1 0 -1.426860 1.135452 -1.145024 16 1 0 -2.067481 1.152174 0.502534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 H 1.110854 1.769638 0.000000 4 C 1.503510 2.172123 2.144431 0.000000 5 H 2.224893 2.424691 2.887716 1.082087 0.000000 6 C 2.436252 3.362937 2.815297 1.339144 2.144315 7 H 3.460202 4.298321 3.833760 2.144313 2.559225 8 C 2.744145 3.837422 2.837630 2.436261 3.460210 9 H 3.837416 4.921987 3.919310 3.362940 4.298322 10 H 2.837697 3.919364 2.484684 2.815296 3.833739 11 C 2.571326 3.517778 2.932171 2.873020 3.890639 12 H 3.305761 4.137492 3.887441 3.335295 4.218416 13 H 3.324993 4.231609 3.422316 3.860436 4.908545 14 C 1.542460 2.187013 2.183074 2.487643 3.345004 15 H 2.167505 2.438215 3.077670 2.842934 3.461585 16 H 2.176608 2.563910 2.448069 3.437968 4.266231 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503510 2.224889 0.000000 9 H 2.172118 2.424678 1.104145 0.000000 10 H 2.144412 2.887669 1.110856 1.769637 0.000000 11 C 2.487701 3.345077 1.542462 2.187007 2.183067 12 H 2.843200 3.461867 2.167513 2.438093 3.077635 13 H 3.437973 4.266304 2.176597 2.564022 2.447915 14 C 2.872938 3.890531 2.571345 3.517762 2.932360 15 H 3.334923 4.217961 3.305574 4.137227 3.887467 16 H 3.860488 4.908569 3.325209 4.231804 3.422807 11 12 13 14 15 11 C 0.000000 12 H 1.107018 0.000000 13 H 1.104300 1.767801 0.000000 14 C 1.542404 2.174123 2.184268 0.000000 15 H 2.174128 2.270049 2.890104 1.107019 0.000000 16 H 2.184271 2.889917 2.302611 1.104298 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664572 4.6144298 2.6679190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855922057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716318808543E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135222 0.001725955 -0.002147698 2 1 -0.000045179 -0.000124186 -0.000555126 3 1 0.000000207 0.000566308 -0.000314950 4 6 0.000644239 0.000059612 0.001279122 5 1 0.000156054 -0.000088339 0.000344437 6 6 0.000644806 -0.000060601 0.001280227 7 1 0.000156171 0.000088205 0.000344692 8 6 -0.000136580 -0.001725736 -0.002147349 9 1 -0.000045127 0.000124273 -0.000555079 10 1 -0.000000342 -0.000566299 -0.000314966 11 6 -0.000454327 -0.000027020 0.001007748 12 1 -0.000255623 0.000046521 0.000171160 13 1 0.000091090 0.000038048 0.000213563 14 6 -0.000455297 0.000027709 0.001008973 15 1 -0.000255956 -0.000046173 0.000171389 16 1 0.000091085 -0.000038277 0.000213857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147698 RMS 0.000705295 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 = 0.033031383 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68791 # 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 0.093579 1.381627 0.367252 2 1 0 0.113153 2.466019 0.157492 3 1 0 0.175579 1.280292 1.470500 4 6 0 1.247418 0.668959 -0.280204 5 1 0 2.024921 1.275329 -0.727281 6 6 0 1.246909 -0.669862 -0.280252 7 1 0 2.023951 -1.276787 -0.727380 8 6 0 0.092569 -1.381715 0.367206 9 1 0 0.111319 -2.466103 0.157344 10 1 0 0.174748 -1.280548 1.470458 11 6 0 -1.239872 -0.770543 -0.110776 12 1 0 -1.447466 -1.132351 -1.136379 13 1 0 -2.064103 -1.148398 0.520225 14 6 0 -1.239248 0.771465 -0.110936 15 1 0 -1.446273 1.133233 -1.136671 16 1 0 -2.063335 1.150123 0.519769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110922 1.770264 0.000000 4 C 1.502810 2.169692 2.141852 0.000000 5 H 2.222473 2.419799 2.872340 1.082624 0.000000 6 C 2.440909 3.363149 2.831251 1.338821 2.142173 7 H 3.462906 4.294502 3.845232 2.142171 2.552116 8 C 2.763342 3.853500 2.882781 2.440917 3.462913 9 H 3.853492 4.932122 3.970388 3.363150 4.294502 10 H 2.882851 3.970446 2.560840 2.831257 3.845219 11 C 2.576517 3.518235 2.951247 2.878799 3.901865 12 H 3.309957 4.130121 3.905245 3.352634 4.245204 13 H 3.328666 4.235095 3.437693 3.861301 4.914351 14 C 1.541879 2.184618 2.182105 2.494528 3.359846 15 H 2.166709 2.425486 3.073983 2.864447 3.498140 16 H 2.174657 2.569032 2.435892 3.439849 4.276055 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502810 2.222468 0.000000 9 H 2.169686 2.419787 1.104668 0.000000 10 H 2.141835 2.872292 1.110924 1.770264 0.000000 11 C 2.494582 3.359915 1.541881 2.184612 2.182099 12 H 2.864700 3.498411 2.166716 2.425370 3.073945 13 H 3.439849 4.276119 2.174646 2.569142 2.435746 14 C 2.878727 3.901770 2.576537 3.518217 2.951432 15 H 3.352288 4.244782 3.309780 4.129865 3.905275 16 H 3.861359 4.914385 3.328873 4.235275 3.438166 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104668 1.767721 0.000000 14 C 1.542008 2.172419 2.182802 0.000000 15 H 2.172424 2.265585 2.886669 1.107188 0.000000 16 H 2.182804 2.886487 2.298521 1.104667 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536979 4.6108754 2.6477480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650123528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115174909064E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000090751 0.001208642 -0.001581687 2 1 -0.000031461 -0.000160791 -0.000394837 3 1 -0.000005230 0.000417902 -0.000293881 4 6 0.000467975 0.000067887 0.000957902 5 1 0.000090645 -0.000069909 0.000268320 6 6 0.000468267 -0.000068562 0.000958638 7 1 0.000090707 0.000069840 0.000268494 8 6 -0.000091711 -0.001208474 -0.001581417 9 1 -0.000031358 0.000160849 -0.000394790 10 1 -0.000005638 -0.000417875 -0.000293890 11 6 -0.000329978 -0.000038802 0.000743202 12 1 -0.000185028 0.000036502 0.000150312 13 1 0.000084695 0.000030997 0.000149420 14 6 -0.000330599 0.000039252 0.000744079 15 1 -0.000185267 -0.000036268 0.000150515 16 1 0.000084732 -0.000031189 0.000149618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581687 RMS 0.000516138 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 = 0.045057865 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94924 # 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 0.092607 1.390803 0.353804 2 1 0 0.110150 2.469891 0.115749 3 1 0 0.176273 1.318335 1.459299 4 6 0 1.251451 0.668792 -0.272486 5 1 0 2.040368 1.271982 -0.704903 6 6 0 1.250944 -0.669699 -0.272529 7 1 0 2.039406 -1.273456 -0.704989 8 6 0 0.091589 -1.390888 0.353761 9 1 0 0.108311 -2.469968 0.115604 10 1 0 0.175406 -1.318590 1.459257 11 6 0 -1.242774 -0.770343 -0.104680 12 1 0 -1.466943 -1.130228 -1.127639 13 1 0 -2.059564 -1.146410 0.537578 14 6 0 -1.242155 0.771268 -0.104833 15 1 0 -1.465771 1.131135 -1.127921 16 1 0 -2.058800 1.148123 0.537144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111022 1.770757 0.000000 4 C 1.502152 2.167315 2.139391 0.000000 5 H 2.220079 2.415408 2.856706 1.083149 0.000000 6 C 2.445344 3.362915 2.847179 1.338491 2.140155 7 H 3.465450 4.290487 3.856525 2.140153 2.545438 8 C 2.781691 3.868153 2.927333 2.445352 3.465456 9 H 3.868144 4.939860 4.020121 3.362915 4.290486 10 H 2.927403 4.020181 2.636925 2.847191 3.856519 11 C 2.581473 3.518254 2.970236 2.884515 3.912848 12 H 3.313980 4.122389 3.922737 3.370077 4.272066 13 H 3.332125 4.238305 3.453043 3.861862 4.919534 14 C 1.541350 2.182362 2.181222 2.501335 3.374278 15 H 2.165982 2.412988 3.070026 2.885971 3.534373 16 H 2.172800 2.574682 2.423818 3.441369 4.284997 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502151 2.220075 0.000000 9 H 2.167309 2.415397 1.105175 0.000000 10 H 2.139375 2.856658 1.111024 1.770756 0.000000 11 C 2.501386 3.374344 1.541353 2.182357 2.181217 12 H 2.886210 3.534632 2.165989 2.412878 3.069987 13 H 3.441365 4.285051 2.172790 2.574791 2.423681 14 C 2.884450 3.912764 2.581492 3.518233 2.970415 15 H 3.369754 4.271674 3.313813 4.122140 3.922768 16 H 3.861924 4.919576 3.332323 4.238472 3.453497 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105019 1.767599 0.000000 14 C 1.541612 2.170794 2.181362 0.000000 15 H 2.170799 2.261363 2.883346 1.107346 0.000000 16 H 2.181364 2.883171 2.294533 1.105018 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416653 4.6071068 2.6283680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489159840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146085840166E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=5.05D-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=9.46D-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 -0.000049445 0.000807658 -0.001061503 2 1 -0.000019814 -0.000186961 -0.000252937 3 1 -0.000009333 0.000290305 -0.000272685 4 6 0.000289994 0.000077139 0.000665578 5 1 0.000031589 -0.000056932 0.000196865 6 6 0.000290114 -0.000077559 0.000666006 7 1 0.000031619 0.000056916 0.000196974 8 6 -0.000050061 -0.000807549 -0.001061328 9 1 -0.000019676 0.000186987 -0.000252896 10 1 -0.000009617 -0.000290269 -0.000272683 11 6 -0.000199495 -0.000050361 0.000506862 12 1 -0.000117858 0.000028804 0.000126477 13 1 0.000074894 0.000024266 0.000090548 14 6 -0.000199851 0.000050641 0.000507420 15 1 -0.000118011 -0.000028668 0.000126645 16 1 0.000074951 -0.000024417 0.000090656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061503 RMS 0.000351219 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 = 0.066073991 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21058 # 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 0.091653 1.399729 0.340281 2 1 0 0.107259 2.472693 0.073804 3 1 0 0.176888 1.356676 1.447303 4 6 0 1.255296 0.668625 -0.264680 5 1 0 2.055157 1.268765 -0.682269 6 6 0 1.254791 -0.669537 -0.264718 7 1 0 2.054201 -1.270253 -0.682345 8 6 0 0.090627 -1.399814 0.340239 9 1 0 0.105415 -2.472765 0.073662 10 1 0 0.175986 -1.356931 1.447260 11 6 0 -1.245504 -0.770156 -0.098555 12 1 0 -1.486208 -1.128156 -1.118585 13 1 0 -2.054644 -1.144466 0.554882 14 6 0 -1.244889 0.771084 -0.098702 15 1 0 -1.485056 1.129088 -1.118859 16 1 0 -2.053884 1.146167 0.554469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111133 1.771113 0.000000 4 C 1.501518 2.164999 2.137116 0.000000 5 H 2.217680 2.411513 2.840898 1.083663 0.000000 6 C 2.449648 3.362297 2.863291 1.338162 2.138211 7 H 3.467876 4.286256 3.867876 2.138210 2.539018 8 C 2.799543 3.881697 2.971745 2.449657 3.467882 9 H 3.881686 4.945458 4.068982 3.362296 4.286253 10 H 2.971816 4.069045 2.713608 2.863307 3.867875 11 C 2.586304 3.517918 2.989364 2.889929 3.923300 12 H 3.317852 4.114249 3.940059 3.387244 4.298473 13 H 3.335502 4.241356 3.468698 3.861953 4.923889 14 C 1.540859 2.180260 2.180482 2.507782 3.387999 15 H 2.165259 2.400664 3.065786 2.907091 3.569765 16 H 2.171060 2.580940 2.412015 3.442343 4.292874 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501517 2.217676 0.000000 9 H 2.164994 2.411503 1.105670 0.000000 10 H 2.137101 2.840849 1.111135 1.771112 0.000000 11 C 2.507830 3.388061 1.540861 2.180256 2.180477 12 H 2.907318 3.570013 2.165266 2.400561 3.065745 13 H 3.442334 4.292920 2.171051 2.581048 2.411885 14 C 2.889870 3.923224 2.586324 3.517895 2.989537 15 H 3.386941 4.298106 3.317693 4.114006 3.940091 16 H 3.862018 4.923937 3.335692 4.241511 3.469135 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105348 1.767449 0.000000 14 C 1.541241 2.169219 2.179956 0.000000 15 H 2.169224 2.257244 2.880084 1.107505 0.000000 16 H 2.179957 2.879915 2.290633 1.105347 1.767451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296396 4.6038724 2.6098379 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374722788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165878084835E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013492 0.000482116 -0.000596600 2 1 -0.000009986 -0.000206462 -0.000126732 3 1 -0.000012866 0.000177082 -0.000252959 4 6 0.000134798 0.000085556 0.000405315 5 1 -0.000016838 -0.000045882 0.000130851 6 6 0.000134815 -0.000085771 0.000405517 7 1 -0.000016828 0.000045910 0.000130910 8 6 -0.000013824 -0.000482072 -0.000596524 9 1 -0.000009825 0.000206466 -0.000126703 10 1 -0.000013037 -0.000177046 -0.000252954 11 6 -0.000086432 -0.000060525 0.000297952 12 1 -0.000058597 0.000022318 0.000102746 13 1 0.000063655 0.000018385 0.000039034 14 6 -0.000086580 0.000060679 0.000298209 15 1 -0.000058677 -0.000022262 0.000102870 16 1 0.000063714 -0.000018492 0.000039067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596600 RMS 0.000211404 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 = 0.109285700 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47193 # 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 0.090723 1.408461 0.326703 2 1 0 0.104489 2.474445 0.031650 3 1 0 0.177417 1.395388 1.434485 4 6 0 1.258905 0.668461 -0.256784 5 1 0 2.069229 1.265647 -0.659482 6 6 0 1.258401 -0.669377 -0.256819 7 1 0 2.068278 -1.267148 -0.659551 8 6 0 0.089689 -1.408544 0.326662 9 1 0 0.102642 -2.474511 0.031508 10 1 0 0.176481 -1.395643 1.434440 11 6 0 -1.248021 -0.769988 -0.092404 12 1 0 -1.505172 -1.126120 -1.109245 13 1 0 -2.049344 -1.142556 0.572089 14 6 0 -1.247409 0.770918 -0.092548 15 1 0 -1.504032 1.127071 -1.109516 16 1 0 -2.048590 1.144248 0.571687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111246 1.771336 0.000000 4 C 1.500902 2.162741 2.135048 0.000000 5 H 2.215275 2.408123 2.824975 1.084169 0.000000 6 C 2.453850 3.361301 2.879633 1.337837 2.136327 7 H 3.470203 4.281792 3.879360 2.136326 2.532795 8 C 2.817005 3.894208 3.016123 2.453859 3.470209 9 H 3.894195 4.948957 4.117044 3.361299 4.281789 10 H 3.016196 4.117109 2.791031 2.879654 3.879364 11 C 2.591047 3.517246 3.008673 2.894966 3.933132 12 H 3.321585 4.105694 3.957230 3.404017 4.324254 13 H 3.338830 4.244263 3.484731 3.861518 4.927357 14 C 1.540399 2.178316 2.179891 2.513778 3.400920 15 H 2.164520 2.388517 3.061243 2.927677 3.604154 16 H 2.169443 2.587820 2.400541 3.442711 4.299645 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500902 2.215270 0.000000 9 H 2.162735 2.408114 1.106151 0.000000 10 H 2.135034 2.824925 1.111247 1.771335 0.000000 11 C 2.513823 3.400980 1.540402 2.178312 2.179886 12 H 2.927897 3.604394 2.164527 2.388418 3.061198 13 H 3.442698 4.299683 2.169435 2.587929 2.400417 14 C 2.894912 3.933063 2.591066 3.517220 3.008844 15 H 3.403726 4.323905 3.321430 4.105452 3.957263 16 H 3.861586 4.927411 3.339015 4.244410 3.485159 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105657 1.767279 0.000000 14 C 1.540905 2.167687 2.178583 0.000000 15 H 2.167693 2.253192 2.876868 1.107666 0.000000 16 H 2.178584 2.876701 2.286804 1.105656 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174111 4.6014089 2.5921645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307473743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175972509982E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016571 0.000211072 -0.000189662 2 1 -0.000001875 -0.000219767 -0.000014962 3 1 -0.000015830 0.000075136 -0.000233857 4 6 0.000011043 0.000093002 0.000175312 5 1 -0.000055191 -0.000036400 0.000072144 6 6 0.000010987 -0.000093053 0.000175338 7 1 -0.000055188 0.000036460 0.000072166 8 6 0.000016457 -0.000211101 -0.000189673 9 1 -0.000001702 0.000219782 -0.000014946 10 1 -0.000015908 -0.000075108 -0.000233879 11 6 0.000001578 -0.000068614 0.000115545 12 1 -0.000008287 0.000016725 0.000080534 13 1 0.000052017 0.000013384 -0.000005073 14 6 0.000001593 0.000068648 0.000115522 15 1 -0.000008308 -0.000016725 0.000080579 16 1 0.000052042 -0.000013440 -0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233879 RMS 0.000105441 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 = 0.228372132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73330 # 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 0.370768 1.414936 0.518547 2 1 0 0.245311 2.483719 0.408789 3 1 0 0.024200 1.036082 1.475400 4 6 0 1.232343 0.710999 -0.278448 5 1 0 1.815199 1.219589 -1.046355 6 6 0 1.231749 -0.711858 -0.278546 7 1 0 1.814107 -1.220822 -1.046586 8 6 0 0.369721 -1.415233 0.518457 9 1 0 0.243335 -2.483887 0.408496 10 1 0 0.023373 -1.036214 1.475316 11 6 0 -1.499553 -0.683042 -0.256182 12 1 0 -1.310069 -1.245558 -1.162848 13 1 0 -2.000284 -1.248764 0.519977 14 6 0 -1.498994 0.684127 -0.256428 15 1 0 -1.308662 1.246142 -1.163231 16 1 0 -1.999713 1.250568 0.519208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081704 0.000000 3 H 1.085913 1.811685 0.000000 4 C 1.368591 2.142210 2.154361 0.000000 5 H 2.138565 2.485965 3.098483 1.089985 0.000000 6 C 2.428972 3.414265 2.754958 1.422857 2.158804 7 H 3.388228 4.278185 3.828550 2.158800 2.440411 8 C 2.830170 3.902478 2.654066 2.428999 3.388264 9 H 3.902458 4.967607 3.684628 3.414283 4.278210 10 H 2.654096 3.684653 2.072296 2.755005 3.828592 11 C 2.915445 3.676292 2.876732 3.067100 3.902815 12 H 3.567987 4.335523 3.734502 3.327782 3.982188 13 H 3.566117 4.357349 3.198732 3.863681 4.806670 14 C 2.151901 2.593000 2.333071 2.731558 3.448852 15 H 2.382720 2.533313 2.963615 2.743341 3.126160 16 H 2.376172 2.563783 2.248673 3.372473 4.123773 6 7 8 9 10 6 C 0.000000 7 H 1.089986 0.000000 8 C 1.368591 2.138552 0.000000 9 H 2.142213 2.485945 1.081705 0.000000 10 H 2.154394 3.098516 1.085906 1.811698 0.000000 11 C 2.731546 3.448810 2.151827 2.592778 2.332836 12 H 2.743659 3.126436 2.382703 2.532912 2.963410 13 H 3.372231 4.123648 2.375845 2.563548 2.247896 14 C 3.066957 3.902539 2.915451 3.676159 2.876823 15 H 3.327179 3.981357 3.567627 4.334990 3.734353 16 H 3.863920 4.806735 3.566611 4.357715 3.199436 11 12 13 14 15 11 C 0.000000 12 H 1.083684 0.000000 13 H 1.083142 1.818875 0.000000 14 C 1.367169 2.140321 2.142467 0.000000 15 H 2.140310 2.491701 3.088056 1.083687 0.000000 16 H 2.142484 3.087971 2.499333 1.083137 1.818837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834947 3.8275337 2.4374176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9267820970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000877 0.000001 -0.002913 Rot= 0.999999 0.000000 0.001448 0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878104076 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-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 0.010113816 0.003796176 0.003825132 2 1 0.000429581 0.000213520 0.000277990 3 1 -0.000485504 -0.000056661 -0.000615163 4 6 -0.000168951 0.002538614 0.000629506 5 1 -0.000232308 -0.000160816 -0.000289378 6 6 -0.000162906 -0.002544607 0.000636474 7 1 -0.000229629 0.000161342 -0.000287712 8 6 0.010102288 -0.003800712 0.003805068 9 1 0.000438393 -0.000216027 0.000283649 10 1 -0.000470431 0.000056495 -0.000606292 11 6 -0.010449598 0.002463353 -0.004157189 12 1 0.000356212 -0.000019018 0.000292074 13 1 0.000418986 -0.000016717 0.000036625 14 6 -0.010449134 -0.002450073 -0.004169676 15 1 0.000342885 0.000017921 0.000287724 16 1 0.000446301 0.000017209 0.000051165 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449598 RMS 0.003366996 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 = 0.000023258 at pt 19 Maximum DWI gradient std dev = 0.035121408 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387953 1.421010 0.524291 2 1 0 0.254802 2.488488 0.414452 3 1 0 0.014125 1.034207 1.467224 4 6 0 1.231757 0.715614 -0.277072 5 1 0 1.811413 1.217014 -1.052339 6 6 0 1.231176 -0.716479 -0.277164 7 1 0 1.810361 -1.218241 -1.052549 8 6 0 0.386895 -1.421318 0.524189 9 1 0 0.252913 -2.488680 0.414226 10 1 0 0.013469 -1.034344 1.467208 11 6 0 -1.516884 -0.677988 -0.263055 12 1 0 -1.303383 -1.247601 -1.159676 13 1 0 -1.994172 -1.250799 0.522302 14 6 0 -1.516319 0.679090 -0.263312 15 1 0 -1.302154 1.248181 -1.160101 16 1 0 -1.993265 1.252618 0.521736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081343 0.000000 3 H 1.085581 1.811405 0.000000 4 C 1.360798 2.139095 2.150976 0.000000 5 H 2.133920 2.488204 3.100300 1.090157 0.000000 6 C 2.433561 3.421031 2.754815 1.432094 2.162398 7 H 3.387524 4.279217 3.827433 2.162393 2.435255 8 C 2.842329 3.913576 2.656666 2.433576 3.387549 9 H 3.913570 4.977169 3.684638 3.421043 4.279241 10 H 2.656707 3.684682 2.068551 2.754831 3.827444 11 C 2.941787 3.691132 2.875668 3.081777 3.910442 12 H 3.580203 4.343292 3.720629 3.325679 3.973387 13 H 3.579538 4.364835 3.185497 3.861658 4.801258 14 C 2.190209 2.621098 2.337332 2.748353 3.462040 15 H 2.392386 2.538048 2.946389 2.735703 3.115587 16 H 2.387166 2.567623 2.229634 3.365595 4.117590 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 C 1.360799 2.133916 0.000000 9 H 2.139093 2.488191 1.081344 0.000000 10 H 2.150973 3.100293 1.085579 1.811408 0.000000 11 C 2.748366 3.462041 2.190130 2.620973 2.337259 12 H 2.735856 3.115724 2.392200 2.537618 2.946201 13 H 3.365638 4.117729 2.387167 2.567766 2.229422 14 C 3.081645 3.910187 2.941784 3.691071 2.875900 15 H 3.325241 3.972726 3.579936 4.342910 3.720690 16 H 3.861684 4.801155 3.579819 4.365110 3.186078 11 12 13 14 15 11 C 0.000000 12 H 1.083500 0.000000 13 H 1.082914 1.818310 0.000000 14 C 1.357078 2.135638 2.137757 0.000000 15 H 2.135632 2.495782 3.090998 1.083495 0.000000 16 H 2.137774 3.090984 2.503418 1.082918 1.818304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607684 3.7812531 2.4149918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7317043218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000352 0.000000 -0.000120 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544096667 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=8.56D-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 0.015324532 0.005884211 0.005794964 2 1 0.000835662 0.000403210 0.000504676 3 1 -0.000630301 -0.000048265 -0.000718222 4 6 -0.000039394 0.003466178 0.000850583 5 1 -0.000277213 -0.000218760 -0.000430681 6 6 -0.000036563 -0.003467825 0.000851721 7 1 -0.000276308 0.000218991 -0.000430399 8 6 0.015323407 -0.005896399 0.005792159 9 1 0.000836023 -0.000404225 0.000505459 10 1 -0.000629452 0.000049579 -0.000715897 11 6 -0.016023077 0.003382761 -0.006366838 12 1 0.000380989 -0.000084230 0.000285369 13 1 0.000424260 -0.000090624 0.000078059 14 6 -0.016021721 -0.003368505 -0.006363710 15 1 0.000377692 0.000085276 0.000283445 16 1 0.000431463 0.000088626 0.000079312 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023077 RMS 0.005112196 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 = 0.000017149 at pt 45 Maximum DWI gradient std dev = 0.020788902 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404918 1.427491 0.530531 2 1 0 0.267106 2.494116 0.421527 3 1 0 0.006309 1.033596 1.459982 4 6 0 1.231736 0.719392 -0.276108 5 1 0 1.808392 1.214441 -1.057940 6 6 0 1.231157 -0.720259 -0.276200 7 1 0 1.807348 -1.215665 -1.058148 8 6 0 0.403859 -1.427812 0.530428 9 1 0 0.265217 -2.494319 0.421307 10 1 0 0.005660 -1.033723 1.459972 11 6 0 -1.534608 -0.674155 -0.270077 12 1 0 -1.299353 -1.249384 -1.157422 13 1 0 -1.990416 -1.252611 0.523622 14 6 0 -1.534041 0.675272 -0.270332 15 1 0 -1.298153 1.249965 -1.157854 16 1 0 -1.989456 1.254426 0.523081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081001 0.000000 3 H 1.085320 1.810945 0.000000 4 C 1.354880 2.137019 2.148116 0.000000 5 H 2.130345 2.490372 3.101634 1.090351 0.000000 6 C 2.438507 3.427597 2.755102 1.439651 2.165036 7 H 3.387770 4.280684 3.826734 2.165031 2.430106 8 C 2.855304 3.925823 2.660949 2.438518 3.387791 9 H 3.925818 4.988436 3.686742 3.427607 4.280708 10 H 2.660985 3.686783 2.067319 2.755114 3.826743 11 C 2.969789 3.709775 2.878184 3.097526 3.919588 12 H 3.594355 4.354385 3.710465 3.325538 3.967166 13 H 3.594526 4.375476 3.176543 3.861428 4.797773 14 C 2.228626 2.651602 2.344154 2.766135 3.476044 15 H 2.404706 2.548017 2.932832 2.731176 3.108354 16 H 2.400632 2.576668 2.215768 3.361703 4.113985 6 7 8 9 10 6 C 0.000000 7 H 1.090351 0.000000 8 C 1.354881 2.130343 0.000000 9 H 2.137018 2.490364 1.081002 0.000000 10 H 2.148114 3.101630 1.085321 1.810949 0.000000 11 C 2.766156 3.476055 2.228555 2.651486 2.344096 12 H 2.731301 3.108469 2.404496 2.547573 2.932630 13 H 3.361792 4.114167 2.400686 2.576856 2.215622 14 C 3.097395 3.919333 2.969787 3.709717 2.878419 15 H 3.325133 3.966536 3.594111 4.354026 3.710549 16 H 3.861422 4.797641 3.594776 4.375729 3.177087 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082742 1.817550 0.000000 14 C 1.349427 2.132207 2.134332 0.000000 15 H 2.132205 2.499350 3.093457 1.083333 0.000000 16 H 2.134341 3.093445 2.507038 1.082741 1.817543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353785 3.7316006 2.3907970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978209974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000377 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580678506 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=5.27D-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=5.63D-08 Max=5.89D-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 0.017288135 0.006997769 0.006930564 2 1 0.001227526 0.000538857 0.000697035 3 1 -0.000502827 0.000058230 -0.000662470 4 6 0.000417271 0.003228918 0.000642851 5 1 -0.000230347 -0.000234393 -0.000448542 6 6 0.000418934 -0.003230512 0.000643883 7 1 -0.000229693 0.000234612 -0.000448282 8 6 0.017286370 -0.007011463 0.006929834 9 1 0.001227415 -0.000539865 0.000697427 10 1 -0.000502402 -0.000057506 -0.000662203 11 6 -0.018582311 0.002850964 -0.007356141 12 1 0.000180438 -0.000093939 0.000199856 13 1 0.000199576 -0.000099456 -0.000004941 14 6 -0.018579537 -0.002835670 -0.007355089 15 1 0.000178206 0.000094249 0.000199266 16 1 0.000203248 0.000099205 -0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582311 RMS 0.005837452 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 = 0.000010739 at pt 45 Maximum DWI gradient std dev = 0.011153434 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78353 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421618 1.434229 0.537134 2 1 0 0.282620 2.500565 0.430008 3 1 0 0.001191 1.034498 1.454075 4 6 0 1.232200 0.722385 -0.275494 5 1 0 1.806278 1.211951 -1.062952 6 6 0 1.231622 -0.723253 -0.275584 7 1 0 1.805241 -1.213173 -1.063157 8 6 0 0.420558 -1.434564 0.537030 9 1 0 0.280728 -2.500780 0.429791 10 1 0 0.000544 -1.034617 1.454067 11 6 0 -1.552603 -0.671413 -0.277182 12 1 0 -1.298373 -1.250879 -1.156272 13 1 0 -1.989797 -1.254143 0.523559 14 6 0 -1.552034 0.672544 -0.277436 15 1 0 -1.297193 1.251462 -1.156708 16 1 0 -1.988805 1.255958 0.523036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080679 0.000000 3 H 1.085046 1.810322 0.000000 4 C 1.350603 2.135734 2.145741 0.000000 5 H 2.127667 2.492185 3.102459 1.090564 0.000000 6 C 2.443634 3.433870 2.755970 1.445638 2.166839 7 H 3.388817 4.282495 3.826627 2.166835 2.425124 8 C 2.868793 3.938999 2.667041 2.443642 3.388835 9 H 3.938994 5.001345 3.691273 3.433878 4.282518 10 H 2.667072 3.691311 2.069116 2.755978 3.826634 11 C 2.999065 3.732238 2.884729 3.114130 3.930213 12 H 3.610512 4.369114 3.704825 3.327663 3.963975 13 H 3.611433 4.389813 3.172975 3.863471 4.796751 14 C 2.266934 2.684789 2.354071 2.784680 3.490881 15 H 2.420086 2.563930 2.923878 2.730255 3.105138 16 H 2.417048 2.591732 2.208158 3.361135 4.113387 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350604 2.127665 0.000000 9 H 2.135734 2.492181 1.080680 0.000000 10 H 2.145739 3.102455 1.085047 1.810325 0.000000 11 C 2.784709 3.490899 2.266871 2.684679 2.354020 12 H 2.730361 3.105239 2.419862 2.563476 2.923666 13 H 3.361252 4.113594 2.417136 2.591946 2.208053 14 C 3.113999 3.929959 2.999062 3.732181 2.884961 15 H 3.327279 3.963367 3.610284 4.368769 3.704920 16 H 3.863447 4.796603 3.611666 4.390052 3.173494 11 12 13 14 15 11 C 0.000000 12 H 1.083150 0.000000 13 H 1.082543 1.816565 0.000000 14 C 1.343957 2.129848 2.131983 0.000000 15 H 2.129847 2.502342 3.095328 1.083148 0.000000 16 H 2.131990 3.095320 2.510101 1.082542 1.816560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080133 3.6790889 2.3651382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2274284772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103398012049 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=9.20D-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=4.02D-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 0.017519172 0.007281703 0.007299593 2 1 0.001539204 0.000615302 0.000827689 3 1 -0.000292641 0.000182334 -0.000527546 4 6 0.000805219 0.002652688 0.000421240 5 1 -0.000155797 -0.000227716 -0.000408345 6 6 0.000806430 -0.002654207 0.000422193 7 1 -0.000155273 0.000227854 -0.000408123 8 6 0.017517337 -0.007295747 0.007299177 9 1 0.001538889 -0.000616536 0.000827854 10 1 -0.000292755 -0.000181783 -0.000527525 11 6 -0.019259407 0.002095891 -0.007595288 12 1 -0.000076319 -0.000086873 0.000088383 13 1 -0.000081083 -0.000093693 -0.000107146 14 6 -0.019256519 -0.002080168 -0.007594091 15 1 -0.000077689 0.000087252 0.000087959 16 1 -0.000078767 0.000093698 -0.000106023 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259407 RMS 0.005979803 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654888 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04475 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438043 1.441004 0.543900 2 1 0 0.301131 2.507608 0.439649 3 1 0 -0.001417 1.036828 1.449565 4 6 0 1.233015 0.724744 -0.275098 5 1 0 1.804991 1.209558 -1.067336 6 6 0 1.232438 -0.725613 -0.275188 7 1 0 1.803959 -1.210779 -1.067538 8 6 0 0.436981 -1.441351 0.543795 9 1 0 0.299236 -2.507838 0.439434 10 1 0 -0.002067 -1.036941 1.449557 11 6 0 -1.570714 -0.669459 -0.284302 12 1 0 -1.300269 -1.252125 -1.156182 13 1 0 -1.992159 -1.255438 0.522218 14 6 0 -1.570142 0.670605 -0.284556 15 1 0 -1.299102 1.252712 -1.156622 16 1 0 -1.991145 1.257256 0.521707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080397 0.000000 3 H 1.084764 1.809602 0.000000 4 C 1.347504 2.134918 2.143754 0.000000 5 H 2.125605 2.493498 3.102859 1.090799 0.000000 6 C 2.448713 3.439773 2.757420 1.450356 2.167995 7 H 3.390341 4.284449 3.827130 2.167991 2.420337 8 C 2.882355 3.952668 2.674693 2.448719 3.390356 9 H 3.952662 5.015447 3.698028 3.439780 4.284471 10 H 2.674719 3.698063 2.073769 2.757425 3.827135 11 C 3.029039 3.757881 2.894893 3.131259 3.941984 12 H 3.628353 4.387112 3.703543 3.331943 3.963637 13 H 3.630034 4.407551 3.174508 3.867632 4.798044 14 C 2.304921 2.720426 2.366895 2.803696 3.506386 15 H 2.438217 2.585265 2.919383 2.732663 3.105677 16 H 2.436229 2.612403 2.206474 3.363581 4.115578 6 7 8 9 10 6 C 0.000000 7 H 1.090799 0.000000 8 C 1.347504 2.125604 0.000000 9 H 2.134919 2.493496 1.080398 0.000000 10 H 2.143751 3.102856 1.084765 1.809605 0.000000 11 C 2.803730 3.506410 2.304865 2.720321 2.366848 12 H 2.732759 3.105769 2.437984 2.584806 2.919162 13 H 3.363717 4.115803 2.436339 2.612633 2.206392 14 C 3.131129 3.941729 3.029037 3.757824 2.895120 15 H 3.331574 3.963043 3.628137 4.386777 3.703644 16 H 3.867596 4.797886 3.630257 4.407783 3.175008 11 12 13 14 15 11 C 0.000000 12 H 1.082965 0.000000 13 H 1.082341 1.815420 0.000000 14 C 1.340065 2.128252 2.130404 0.000000 15 H 2.128252 2.504837 3.096715 1.082964 0.000000 16 H 2.130409 3.096710 2.512694 1.082341 1.815415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798513 3.6247961 2.3386058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9304192707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000422 0.000000 -0.000026 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217662716 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=2.40D-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=7.83D-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=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016867428 0.007037528 0.007169509 2 1 0.001751180 0.000638472 0.000895550 3 1 -0.000087023 0.000290001 -0.000377366 4 6 0.001061633 0.002056604 0.000274925 5 1 -0.000083124 -0.000211536 -0.000346101 6 6 0.001062690 -0.002058045 0.000275821 7 1 -0.000082675 0.000211604 -0.000345891 8 6 0.016865439 -0.007051097 0.007169195 9 1 0.001750828 -0.000639884 0.000895605 10 1 -0.000087329 -0.000289672 -0.000377442 11 6 -0.018869653 0.001454981 -0.007405427 12 1 -0.000308270 -0.000073914 -0.000014277 13 1 -0.000333338 -0.000081903 -0.000197918 14 6 -0.018866902 -0.001439667 -0.007404398 15 1 -0.000309146 0.000074365 -0.000014602 16 1 -0.000331739 0.000082163 -0.000197181 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869653 RMS 0.005805220 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= -0.0001493270 Current lowest Hessian eigenvalue = 0.0000209649 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490916 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30600 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454205 1.447661 0.550692 2 1 0 0.322280 2.515014 0.450163 3 1 0 -0.001839 1.040419 1.446381 4 6 0 1.234087 0.726602 -0.274822 5 1 0 1.804421 1.207257 -1.071115 6 6 0 1.233511 -0.727473 -0.274910 7 1 0 1.803394 -1.208477 -1.071315 8 6 0 0.453141 -1.448022 0.550587 9 1 0 0.320380 -2.515261 0.449948 10 1 0 -0.002492 -1.040529 1.446373 11 6 0 -1.588848 -0.668054 -0.291393 12 1 0 -1.304700 -1.253161 -1.157041 13 1 0 -1.997185 -1.256538 0.519771 14 6 0 -1.588274 0.669215 -0.291645 15 1 0 -1.303542 1.253752 -1.157484 16 1 0 -1.996155 1.258360 0.519267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.084473 1.808849 0.000000 4 C 1.345220 2.134341 2.142087 0.000000 5 H 2.123943 2.494244 3.102933 1.091050 0.000000 6 C 2.453599 3.445256 2.759416 1.454075 2.168653 7 H 3.392092 4.286371 3.828210 2.168650 2.415734 8 C 2.895684 3.966467 2.683615 2.453603 3.392105 9 H 3.966461 5.030275 3.706692 3.445262 4.286390 10 H 2.683637 3.706723 2.080948 2.759419 3.828213 11 C 3.059318 3.786058 2.908150 3.148699 3.954622 12 H 3.647539 4.407869 3.706179 3.338145 3.965813 13 H 3.650063 4.428246 3.180569 3.873672 4.801396 14 C 2.342483 2.758164 2.382289 2.822995 3.522419 15 H 2.458686 2.611246 2.918914 2.737981 3.109510 16 H 2.457863 2.638010 2.210054 3.368651 4.120231 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345220 2.123942 0.000000 9 H 2.134342 2.494244 1.080163 0.000000 10 H 2.142084 3.102931 1.084474 1.808851 0.000000 11 C 2.823033 3.522448 2.342434 2.758063 2.382245 12 H 2.738069 3.109597 2.458449 2.610785 2.918685 13 H 3.368802 4.120468 2.457989 2.638251 2.209988 14 C 3.148569 3.954367 3.059317 3.786001 2.908373 15 H 3.337788 3.965230 3.647331 4.407541 3.706282 16 H 3.873629 4.801230 3.650279 4.428471 3.181055 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.082145 1.814179 0.000000 14 C 1.337269 2.127170 2.129349 0.000000 15 H 2.127171 2.506913 3.097722 1.082790 0.000000 16 H 2.129352 3.097718 2.514898 1.082145 1.814174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517585 3.5695439 2.3116363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6153356119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971571650056E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=6.87D-06 Max=6.88D-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= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015790842 0.006500499 0.006752931 2 1 0.001864111 0.000620457 0.000909427 3 1 0.000078329 0.000367507 -0.000242226 4 6 0.001207882 0.001549258 0.000204440 5 1 -0.000023838 -0.000192231 -0.000281734 6 6 0.001208841 -0.001550610 0.000205294 7 1 -0.000023434 0.000192243 -0.000281532 8 6 0.015788782 -0.006513205 0.006752635 9 1 0.001863786 -0.000621963 0.000909429 10 1 0.000077953 -0.000367375 -0.000242332 11 6 -0.017908832 0.000992342 -0.006985253 12 1 -0.000483273 -0.000060250 -0.000094770 13 1 -0.000526050 -0.000069192 -0.000263670 14 6 -0.017906382 -0.000977867 -0.006984429 15 1 -0.000483851 0.000060757 -0.000095033 16 1 -0.000524866 0.000069630 -0.000263177 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908832 RMS 0.005466578 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118293 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56728 # 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 0.470129 1.454107 0.557427 2 1 0 0.345624 2.522565 0.461264 3 1 0 -0.000438 1.045066 1.444382 4 6 0 1.235362 0.728070 -0.274593 5 1 0 1.804447 1.205035 -1.074353 6 6 0 1.234787 -0.728942 -0.274681 7 1 0 1.803424 -1.206256 -1.074550 8 6 0 0.469063 -1.454480 0.557322 9 1 0 0.343720 -2.522831 0.461049 10 1 0 -0.001096 -1.045175 1.444373 11 6 0 -1.606963 -0.667024 -0.298427 12 1 0 -1.311260 -1.254023 -1.158710 13 1 0 -2.004503 -1.257478 0.516412 14 6 0 -1.606386 0.668199 -0.298679 15 1 0 -1.310107 1.254620 -1.159156 16 1 0 -2.003461 1.259307 0.515914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.084176 1.808116 0.000000 4 C 1.343491 2.133854 2.140693 0.000000 5 H 2.122533 2.494427 3.102777 1.091314 0.000000 6 C 2.458213 3.450294 2.761896 1.457013 2.168930 7 H 3.393900 4.288125 3.829803 2.168927 2.411292 8 C 2.908587 3.980119 2.693518 2.458216 3.393911 9 H 3.980113 5.045396 3.716891 3.450298 4.288142 10 H 2.693536 3.716919 2.090242 2.761897 3.829806 11 C 3.089659 3.816176 2.923963 3.166334 3.967919 12 H 3.667756 4.430823 3.712163 3.345989 3.970102 13 H 3.671263 4.451388 3.190472 3.881342 4.806516 14 C 2.379597 2.797593 2.399866 2.842481 3.538876 15 H 2.481067 2.641002 2.921910 2.745746 3.116103 16 H 2.481595 2.667771 2.218119 3.375958 4.126991 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343491 2.122532 0.000000 9 H 2.133855 2.494428 1.079978 0.000000 10 H 2.140691 3.102775 1.084177 1.808118 0.000000 11 C 2.842524 3.538910 2.379554 2.797497 2.399824 12 H 2.745828 3.116187 2.480826 2.640540 2.921675 13 H 3.376119 4.127238 2.481735 2.668021 2.218067 14 C 3.166204 3.967665 3.089659 3.816120 2.924181 15 H 3.345640 3.969528 3.667556 4.430502 3.712268 16 H 3.881292 4.806345 3.671475 4.451610 3.190946 11 12 13 14 15 11 C 0.000000 12 H 1.082633 0.000000 13 H 1.081960 1.812907 0.000000 14 C 1.335223 2.126427 2.128638 0.000000 15 H 2.126427 2.508643 3.098443 1.082632 0.000000 16 H 2.128641 3.098440 2.516785 1.081960 1.812904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243126 3.5139054 2.2845245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2888240173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942785910641E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-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 0.014530208 0.005830159 0.006196463 2 1 0.001890219 0.000574133 0.000882255 3 1 0.000197140 0.000413237 -0.000133107 4 6 0.001283657 0.001148235 0.000185058 5 1 0.000019686 -0.000172648 -0.000224483 6 6 0.001284539 -0.001149499 0.000185870 7 1 0.000020050 0.000172621 -0.000224291 8 6 0.014528172 -0.005841832 0.006196159 9 1 0.001889943 -0.000575666 0.000882226 10 1 0.000196745 -0.000413254 -0.000133213 11 6 -0.016667910 0.000676287 -0.006452711 12 1 -0.000597443 -0.000047762 -0.000150869 13 1 -0.000656131 -0.000057225 -0.000303259 14 6 -0.016665829 -0.000662871 -0.006452092 15 1 -0.000597836 0.000048304 -0.000151090 16 1 -0.000655210 0.000057781 -0.000302916 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667910 RMS 0.005051058 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 = 0.003252305 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82857 # 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 0.485845 1.460286 0.564061 2 1 0 0.370700 2.530075 0.472700 3 1 0 0.002460 1.050556 1.443405 4 6 0 1.236817 0.729233 -0.274367 5 1 0 1.804956 1.202882 -1.077134 6 6 0 1.236243 -0.730106 -0.274453 7 1 0 1.803938 -1.204103 -1.077330 8 6 0 0.484777 -1.460672 0.563956 9 1 0 0.368793 -2.530362 0.472484 10 1 0 0.001796 -1.050666 1.443394 11 6 0 -1.625052 -0.666251 -0.305394 12 1 0 -1.319558 -1.254740 -1.161049 13 1 0 -2.013762 -1.258283 0.512328 14 6 0 -1.624473 0.667441 -0.305645 15 1 0 -1.318410 1.255345 -1.161497 16 1 0 -2.012710 1.260120 0.511834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079841 0.000000 3 H 1.083875 1.807442 0.000000 4 C 1.342147 2.133377 2.139539 0.000000 5 H 2.121281 2.494096 3.102469 1.091586 0.000000 6 C 2.462523 3.454878 2.764782 1.459339 2.168911 7 H 3.395659 4.289621 3.831829 2.168909 2.406985 8 C 2.920957 3.993420 2.704131 2.462525 3.395669 9 H 3.993414 5.060437 3.728252 3.454882 4.289637 10 H 2.704147 3.728277 2.101223 2.764782 3.831831 11 C 3.119935 3.847721 2.941856 3.184122 3.981732 12 H 3.688746 4.455439 3.720927 3.355206 3.976120 13 H 3.693417 4.476482 3.203560 3.890421 4.813141 14 C 2.416285 2.838300 2.419269 2.862128 3.555682 15 H 2.504973 2.673692 2.927823 2.755536 3.124945 16 H 2.507104 2.700918 2.229944 3.385170 4.135537 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342146 2.121280 0.000000 9 H 2.133378 2.494098 1.079841 0.000000 10 H 2.139537 3.102468 1.083876 1.807444 0.000000 11 C 2.862175 3.555720 2.416247 2.838208 2.419229 12 H 2.755614 3.125028 2.504730 2.673232 2.927584 13 H 3.385340 4.135793 2.507255 2.701175 2.229903 14 C 3.183992 3.981479 3.119936 3.847666 2.942071 15 H 3.354864 3.975554 3.688552 4.455123 3.721034 16 H 3.890365 4.812965 3.693625 4.476702 3.204025 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081789 1.811663 0.000000 14 C 1.333692 2.125904 2.128153 0.000000 15 H 2.125905 2.510086 3.098956 1.082492 0.000000 16 H 2.128155 3.098955 2.518404 1.081789 1.811660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978655 3.4582419 2.2574501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9556292366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916131523294E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.74D-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=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-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 0.013213584 0.005122121 0.005588813 2 1 0.001846339 0.000510866 0.000826896 3 1 0.000275757 0.000431023 -0.000050511 4 6 0.001320529 0.000842411 0.000194233 5 1 0.000048937 -0.000153848 -0.000177366 6 6 0.001321331 -0.000843599 0.000194994 7 1 0.000049262 0.000153797 -0.000177185 8 6 0.013211651 -0.005132713 0.005588501 9 1 0.001846116 -0.000512365 0.000826850 10 1 0.000275369 -0.000431146 -0.000050605 11 6 -0.015313741 0.000463267 -0.005876250 12 1 -0.000659359 -0.000037008 -0.000185359 13 1 -0.000732428 -0.000046394 -0.000320946 14 6 -0.015312020 -0.000450988 -0.005875813 15 1 -0.000659637 0.000037561 -0.000185551 16 1 -0.000731690 0.000047016 -0.000320702 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313741 RMS 0.004607959 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 = 0.002727353 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08988 # 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 0.501384 1.466169 0.570575 2 1 0 0.397057 2.537392 0.484256 3 1 0 0.006602 1.056686 1.443299 4 6 0 1.238451 0.730156 -0.274111 5 1 0 1.805850 1.200787 -1.079548 6 6 0 1.237878 -0.731030 -0.274196 7 1 0 1.804837 -1.202009 -1.079740 8 6 0 0.500313 -1.466568 0.570469 9 1 0 0.395147 -2.537699 0.484039 10 1 0 0.005934 -1.056798 1.443287 11 6 0 -1.643131 -0.665658 -0.312290 12 1 0 -1.329260 -1.255338 -1.163930 13 1 0 -2.024671 -1.258971 0.507671 14 6 0 -1.642550 0.666862 -0.312541 15 1 0 -1.328116 1.255950 -1.164381 16 1 0 -2.023609 1.260818 0.507181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079746 0.000000 3 H 1.083574 1.806850 0.000000 4 C 1.341073 2.132877 2.138591 0.000000 5 H 2.120133 2.493329 3.102066 1.091863 0.000000 6 C 2.466525 3.459019 2.767989 1.461186 2.168664 7 H 3.397309 4.290810 3.834199 2.168662 2.402797 8 C 2.932737 4.006218 2.715215 2.466527 3.397317 9 H 4.006213 5.075091 3.740422 3.459022 4.290824 10 H 2.715228 3.740444 2.113485 2.767989 3.834200 11 C 3.150093 3.880255 2.961450 3.202073 3.995969 12 H 3.710306 4.481237 3.731974 3.365577 3.983540 13 H 3.716356 4.503075 3.219276 3.900740 4.821055 14 C 2.452599 2.879889 2.440213 2.881953 3.572792 15 H 2.530086 2.708564 2.936184 2.767003 3.135599 16 H 2.534123 2.736748 2.244938 3.396035 4.145608 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341073 2.120133 0.000000 9 H 2.132879 2.493331 1.079747 0.000000 10 H 2.138589 3.102065 1.083575 1.806851 0.000000 11 C 2.882002 3.572833 2.452565 2.879801 2.440176 12 H 2.767079 3.135681 2.529842 2.708105 2.935940 13 H 3.396214 4.145872 2.534283 2.737010 2.244907 14 C 3.201943 3.995717 3.150094 3.880201 2.961661 15 H 3.365241 3.982979 3.710116 4.480926 3.732081 16 H 3.900680 4.820875 3.716560 4.503293 3.219733 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081633 1.810486 0.000000 14 C 1.332520 2.125528 2.127815 0.000000 15 H 2.125528 2.511289 3.099319 1.082370 0.000000 16 H 2.127817 3.099318 2.519789 1.081634 1.810484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726208 3.4027613 2.2305126 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189786359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891740580118E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-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 0.011909335 0.004428624 0.004979460 2 1 0.001749849 0.000439651 0.000754209 3 1 0.000323983 0.000426425 0.000009553 4 6 0.001338631 0.000614048 0.000216660 5 1 0.000066678 -0.000136113 -0.000140313 6 6 0.001339349 -0.000615176 0.000217358 7 1 0.000066964 0.000136048 -0.000140148 8 6 0.011907560 -0.004438149 0.004979147 9 1 0.001749677 -0.000441072 0.000754154 10 1 0.000323615 -0.000426616 0.000009471 11 6 -0.013940611 0.000319068 -0.005294968 12 1 -0.000681115 -0.000028068 -0.000202655 13 1 -0.000766992 -0.000036779 -0.000322296 14 6 -0.013939212 -0.000307934 -0.005294686 15 1 -0.000681318 0.000028613 -0.000202824 16 1 -0.000766393 0.000037430 -0.000322119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940611 RMS 0.004164757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35120 # 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 0.516772 1.471741 0.576961 2 1 0 0.424262 2.544391 0.495758 3 1 0 0.011819 1.063266 1.443946 4 6 0 1.240283 0.730889 -0.273804 5 1 0 1.807048 1.198748 -1.081675 6 6 0 1.239711 -0.731765 -0.273889 7 1 0 1.806040 -1.199971 -1.081865 8 6 0 0.515699 -1.472152 0.576855 9 1 0 0.422349 -2.544720 0.495540 10 1 0 0.011145 -1.063381 1.443933 11 6 0 -1.661228 -0.665194 -0.319118 12 1 0 -1.340101 -1.255835 -1.167245 13 1 0 -2.037004 -1.259552 0.502564 14 6 0 -1.660645 0.666413 -0.319368 15 1 0 -1.338959 1.256455 -1.167699 16 1 0 -2.035932 1.261409 0.502076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.083279 1.806350 0.000000 4 C 1.340198 2.132347 2.137818 0.000000 5 H 2.119060 2.492218 3.101607 1.092140 0.000000 6 C 2.470228 3.462732 2.771428 1.462654 2.168241 7 H 3.398818 4.291672 3.836821 2.168240 2.398718 8 C 2.943893 4.018402 2.726552 2.470229 3.398825 9 H 4.018396 5.089111 3.753075 3.462734 4.291684 10 H 2.726563 3.753095 2.126647 2.771427 3.836821 11 C 3.180115 3.913403 2.982458 3.220228 4.010575 12 H 3.732278 4.507800 3.744895 3.376935 3.992097 13 H 3.739955 4.530767 3.237184 3.912187 4.830092 14 C 2.488595 2.921997 2.462500 2.902003 3.590180 15 H 2.556154 2.744961 2.946627 2.779884 3.147712 16 H 2.562449 2.774641 2.262668 3.408376 4.157005 6 7 8 9 10 6 C 0.000000 7 H 1.092140 0.000000 8 C 1.340198 2.119060 0.000000 9 H 2.132348 2.492220 1.079689 0.000000 10 H 2.137816 3.101607 1.083279 1.806351 0.000000 11 C 2.902055 3.590225 2.488565 2.921913 2.462465 12 H 2.779957 3.147794 2.555909 2.744505 2.946380 13 H 3.408562 4.157276 2.562617 2.774909 2.262647 14 C 3.220099 4.010323 3.180117 3.913351 2.982667 15 H 3.376604 3.991543 3.732093 4.507494 3.745003 16 H 3.912123 4.829908 3.740156 4.530983 3.237634 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081494 1.809406 0.000000 14 C 1.331607 2.125248 2.127571 0.000000 15 H 2.125249 2.512290 3.099570 1.082265 0.000000 16 H 2.127572 3.099570 2.520961 1.081495 1.809404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486954 3.3475683 2.2037609 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809997946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869634880518E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-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=4.09D-09 Max=3.06D-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 0.010653614 0.003775386 0.004394421 2 1 0.001616620 0.000367191 0.000672544 3 1 0.000350864 0.000405048 0.000052142 4 6 0.001349288 0.000445928 0.000242926 5 1 0.000075729 -0.000119418 -0.000111961 6 6 0.001349915 -0.000447013 0.000243550 7 1 0.000075980 0.000119347 -0.000111813 8 6 0.010652033 -0.003783890 0.004394117 9 1 0.001616496 -0.000368501 0.000672490 10 1 0.000350523 -0.000405284 0.000052068 11 6 -0.012601046 0.000220404 -0.004730780 12 1 -0.000674172 -0.000020833 -0.000207096 13 1 -0.000771043 -0.000028425 -0.000312431 14 6 -0.012599919 -0.000210375 -0.004730625 15 1 -0.000674326 0.000021357 -0.000207245 16 1 -0.000770555 0.000029078 -0.000312305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601046 RMS 0.003736474 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 = 0.002327341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61253 # 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 0.532028 1.476987 0.583219 2 1 0 0.451907 2.550975 0.507060 3 1 0 0.018011 1.070117 1.445261 4 6 0 1.242343 0.731473 -0.273432 5 1 0 1.808484 1.196764 -1.083592 6 6 0 1.241772 -0.732351 -0.273516 7 1 0 1.807480 -1.197989 -1.083780 8 6 0 0.530953 -1.477410 0.583112 9 1 0 0.449992 -2.551327 0.506841 10 1 0 0.017331 -1.070237 1.445246 11 6 0 -1.679377 -0.664825 -0.325880 12 1 0 -1.351872 -1.256247 -1.170903 13 1 0 -2.050593 -1.260035 0.497096 14 6 0 -1.678793 0.666058 -0.326130 15 1 0 -1.350733 1.256877 -1.171359 16 1 0 -2.049513 1.261904 0.496610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082992 1.805942 0.000000 4 C 1.339473 2.131794 2.137188 0.000000 5 H 2.118047 2.490856 3.101118 1.092416 0.000000 6 C 2.473642 3.466037 2.775008 1.463824 2.167688 7 H 3.400170 4.292211 3.839602 2.167687 2.394753 8 C 2.954397 4.029878 2.737938 2.473642 3.400176 9 H 4.029873 5.102303 3.765913 3.466039 4.292222 10 H 2.737947 3.765930 2.140354 2.775008 3.839603 11 C 3.210005 3.946838 3.004678 3.238649 4.025521 12 H 3.754543 4.534768 3.759370 3.389165 4.001592 13 H 3.764125 4.559211 3.256954 3.924697 4.840136 14 C 2.524332 2.964288 2.486007 2.922344 3.607839 15 H 2.582979 2.782318 2.958892 2.793988 3.161008 16 H 2.591933 2.814058 2.282845 3.422081 4.169584 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118047 0.000000 9 H 2.131794 2.490858 1.079662 0.000000 10 H 2.137186 3.101117 1.082993 1.805943 0.000000 11 C 2.922398 3.607887 2.524306 2.964208 2.485974 12 H 2.794058 3.161090 2.582734 2.781865 2.958641 13 H 3.422274 4.169861 2.592109 2.814330 2.282832 14 C 3.238520 4.025270 3.210008 3.946788 3.004884 15 H 3.388839 4.001043 3.754362 4.534466 3.759479 16 H 3.924628 4.839948 3.764323 4.559426 3.257397 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081372 1.808437 0.000000 14 C 1.330883 2.125035 2.127385 0.000000 15 H 2.125036 2.513124 3.099740 1.082175 0.000000 16 H 2.127387 3.099740 2.521939 1.081372 1.808435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261616 3.2927025 2.1772142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430743770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849766341006E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-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=1.56D-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 0.009465132 0.003173295 0.003846565 2 1 0.001460310 0.000298129 0.000587985 3 1 0.000363228 0.000371816 0.000081814 4 6 0.001357749 0.000323476 0.000267495 5 1 0.000078646 -0.000103647 -0.000090643 6 6 0.001358289 -0.000324532 0.000268039 7 1 0.000078862 0.000103576 -0.000090514 8 6 0.009463764 -0.003180839 0.003846275 9 1 0.001460227 -0.000299309 0.000587935 10 1 0.000362920 -0.000372078 0.000081748 11 6 -0.011323713 0.000152131 -0.004195569 12 1 -0.000647823 -0.000015131 -0.000202386 13 1 -0.000753619 -0.000021353 -0.000295400 14 6 -0.011322808 -0.000143147 -0.004195514 15 1 -0.000647940 0.000015624 -0.000202517 16 1 -0.000753223 0.000021990 -0.000295312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323713 RMS 0.003331114 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 = 0.002321297 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87385 # 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 0.547166 1.481890 0.589348 2 1 0 0.479613 2.557071 0.518041 3 1 0 0.025136 1.077069 1.447187 4 6 0 1.244673 0.731938 -0.272984 5 1 0 1.810107 1.194846 -1.085364 6 6 0 1.244102 -0.732818 -0.273067 7 1 0 1.809106 -1.196072 -1.085549 8 6 0 0.546088 -1.482325 0.589241 9 1 0 0.477695 -2.557445 0.517821 10 1 0 0.024450 -1.077194 1.447172 11 6 0 -1.697615 -0.664527 -0.332579 12 1 0 -1.364420 -1.256589 -1.174827 13 1 0 -2.065320 -1.260427 0.491332 14 6 0 -1.697030 0.665774 -0.332829 15 1 0 -1.363283 1.257228 -1.175285 16 1 0 -2.064233 1.262309 0.490848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082720 1.805620 0.000000 4 C 1.338865 2.131231 2.136673 0.000000 5 H 2.117091 2.489333 3.100614 1.092685 0.000000 6 C 2.476774 3.468957 2.778641 1.464756 2.167043 7 H 3.401361 4.292451 3.842457 2.167042 2.390919 8 C 2.964215 4.040570 2.749175 2.476775 3.401366 9 H 4.040566 5.114516 3.778654 3.468958 4.292460 10 H 2.749183 3.778669 2.154264 2.778640 3.842457 11 C 3.239768 3.980272 3.027969 3.257411 4.040801 12 H 3.777002 4.561826 3.775154 3.402194 4.011877 13 H 3.788798 4.588103 3.278346 3.938242 4.851110 14 C 2.559858 3.006452 2.510673 2.943055 3.625774 15 H 2.610406 2.820143 2.972797 2.809183 3.175277 16 H 2.622465 2.854522 2.305290 3.437090 4.183241 6 7 8 9 10 6 C 0.000000 7 H 1.092685 0.000000 8 C 1.338865 2.117092 0.000000 9 H 2.131232 2.489335 1.079658 0.000000 10 H 2.136672 3.100613 1.082720 1.805621 0.000000 11 C 2.943112 3.625824 2.559834 3.006376 2.510641 12 H 2.809251 3.175358 2.610160 2.819693 2.972544 13 H 3.437288 4.183524 2.622647 2.854800 2.305285 14 C 3.257283 4.040551 3.239772 3.980224 3.028174 15 H 3.401873 4.011333 3.776824 4.561529 3.775263 16 H 3.938169 4.850920 3.788994 4.588317 3.278785 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081265 1.807585 0.000000 14 C 1.330301 2.124870 2.127236 0.000000 15 H 2.124870 2.513818 3.099848 1.082098 0.000000 16 H 2.127237 3.099848 2.522737 1.081266 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050751 3.2381660 2.1508764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061122679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832041700127E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 0.008353212 0.002625882 0.003341786 2 1 0.001292214 0.000235443 0.000504867 3 1 0.000365622 0.000330809 0.000102007 4 6 0.001365599 0.000234823 0.000287022 5 1 0.000077450 -0.000088706 -0.000074685 6 6 0.001366056 -0.000235864 0.000287482 7 1 0.000077633 0.000088640 -0.000074574 8 6 0.008352067 -0.002632532 0.003341518 9 1 0.001292164 -0.000236484 0.000504824 10 1 0.000365350 -0.000331084 0.000101946 11 6 -0.010123565 0.000104455 -0.003695466 12 1 -0.000609072 -0.000010743 -0.000191448 13 1 -0.000721526 -0.000015548 -0.000274145 14 6 -0.010122837 -0.000096447 -0.003695489 15 1 -0.000609159 0.000011199 -0.000191562 16 1 -0.000721208 0.000016157 -0.000274086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123565 RMS 0.002952767 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 = 0.002373232 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13518 # 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 0.562189 1.486428 0.595350 2 1 0 0.507018 2.562620 0.528600 3 1 0 0.033186 1.083956 1.449692 4 6 0 1.247321 0.732309 -0.272453 5 1 0 1.811880 1.193008 -1.087044 6 6 0 1.246751 -0.733191 -0.272535 7 1 0 1.810883 -1.194236 -1.087227 8 6 0 0.561109 -1.486875 0.595243 9 1 0 0.505100 -2.563017 0.528379 10 1 0 0.032494 -1.084087 1.449676 11 6 0 -1.715979 -0.664284 -0.339218 12 1 0 -1.377623 -1.256874 -1.178949 13 1 0 -2.081099 -1.260737 0.485323 14 6 0 -1.715392 0.665546 -0.339468 15 1 0 -1.376488 1.257523 -1.179410 16 1 0 -2.080006 1.262632 0.484840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805375 0.000000 4 C 1.338351 2.130674 2.136249 0.000000 5 H 2.116194 2.487732 3.100110 1.092946 0.000000 6 C 2.479628 3.471512 2.782234 1.465500 2.166342 7 H 3.402391 4.292427 3.845299 2.166342 2.387244 8 C 2.973303 4.050405 2.760065 2.479629 3.402395 9 H 4.050401 5.125638 3.791033 3.471513 4.292435 10 H 2.760071 3.791045 2.168042 2.782233 3.845299 11 C 3.269408 4.013444 3.052232 3.276595 4.056423 12 H 3.799568 4.588696 3.792047 3.415980 4.022847 13 H 3.813921 4.617173 3.301180 3.952826 4.862972 14 C 2.595209 3.048203 2.536471 2.964223 3.644000 15 H 2.638302 2.858002 2.988224 2.825384 3.190358 16 H 2.653957 2.895613 2.329902 3.453380 4.197910 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116194 0.000000 9 H 2.130675 2.487734 1.079671 0.000000 10 H 2.136248 3.100109 1.082464 1.805375 0.000000 11 C 2.964281 3.644053 2.595188 3.048131 2.536441 12 H 2.825451 3.190440 2.638056 2.857556 2.987969 13 H 3.453584 4.198197 2.654145 2.895895 2.329905 14 C 3.276467 4.056175 3.269413 4.013398 3.052435 15 H 3.415662 4.022307 3.799394 4.588403 3.792157 16 H 3.952751 4.862778 3.814114 4.617387 3.301614 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081174 1.806847 0.000000 14 C 1.329830 2.124739 2.127108 0.000000 15 H 2.124739 2.514397 3.099911 1.082033 0.000000 16 H 2.127109 3.099911 2.523370 1.081175 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854899 3.1839431 2.1247464 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2707558884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816338311843E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007322254 0.002133372 0.002882275 2 1 0.001121515 0.000180824 0.000426274 3 1 0.000360771 0.000285381 0.000115035 4 6 0.001371943 0.000170798 0.000299527 5 1 0.000073802 -0.000074563 -0.000062599 6 6 0.001372327 -0.000171832 0.000299906 7 1 0.000073955 0.000074503 -0.000062507 8 6 0.007321328 -0.002139196 0.002882031 9 1 0.001121493 -0.000181724 0.000426239 10 1 0.000360539 -0.000285659 0.000114979 11 6 -0.009007591 0.000070993 -0.003233273 12 1 -0.000563011 -0.000007432 -0.000176512 13 1 -0.000679749 -0.000010933 -0.000250722 14 6 -0.009007005 -0.000063886 -0.003233355 15 1 -0.000563076 0.000007849 -0.000176612 16 1 -0.000679496 0.000011506 -0.000250685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007591 RMS 0.002603336 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 = 0.002441710 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39650 # 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 0.577091 1.490572 0.601224 2 1 0 0.533792 2.567583 0.538658 3 1 0 0.042169 1.090607 1.452754 4 6 0 1.250343 0.732604 -0.271834 5 1 0 1.813783 1.191272 -1.088676 6 6 0 1.249774 -0.733488 -0.271916 7 1 0 1.812790 -1.192501 -1.088857 8 6 0 0.576010 -1.491031 0.601115 9 1 0 0.531872 -2.568001 0.538436 10 1 0 0.041471 -1.090745 1.452736 11 6 0 -1.734501 -0.664084 -0.345794 12 1 0 -1.391389 -1.257111 -1.183212 13 1 0 -2.097867 -1.260973 0.479106 14 6 0 -1.733914 0.665360 -0.346044 15 1 0 -1.390256 1.257770 -1.183674 16 1 0 -2.096768 1.262882 0.478624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805193 0.000000 4 C 1.337913 2.130138 2.135897 0.000000 5 H 2.115361 2.486126 3.099616 1.093194 0.000000 6 C 2.482200 3.473720 2.785699 1.466093 2.165619 7 H 3.403264 4.292187 3.848048 2.165619 2.383773 8 C 2.981603 4.059314 2.770402 2.482200 3.403267 9 H 4.059310 5.135584 3.802789 3.473720 4.292193 10 H 2.770408 3.802800 2.181353 2.785699 3.848048 11 C 3.298915 4.046119 3.077381 3.296286 4.072412 12 H 3.822157 4.615132 3.809880 3.430499 4.034433 13 H 3.839442 4.646183 3.325308 3.968472 4.875701 14 C 2.630406 3.089278 2.563392 2.985936 3.662546 15 H 2.666554 2.895513 3.005085 2.842536 3.206137 16 H 2.686335 2.936953 2.356620 3.470956 4.213546 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115361 0.000000 9 H 2.130138 2.486128 1.079695 0.000000 10 H 2.135896 3.099616 1.082228 1.805193 0.000000 11 C 2.985996 3.662601 2.630388 3.089209 2.563363 12 H 2.842601 3.206219 2.666308 2.895071 3.004827 13 H 3.471163 4.213838 2.686527 2.937239 2.356630 14 C 3.296159 4.072165 3.298921 4.046075 3.077582 15 H 3.430185 4.033897 3.821987 4.614842 3.809991 16 H 3.968394 4.875505 3.839633 4.646396 3.325737 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081098 1.806219 0.000000 14 C 1.329444 2.124634 2.126992 0.000000 15 H 2.124634 2.514882 3.099939 1.081977 0.000000 16 H 2.126993 3.099939 2.523856 1.081098 1.806217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674669 3.1300161 2.0988243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375254948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802514688480E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-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 0.006374118 0.001695057 0.002468221 2 1 0.000955538 0.000134921 0.000354393 3 1 0.000350182 0.000238310 0.000122302 4 6 0.001374419 0.000124498 0.000303960 5 1 0.000069053 -0.000061266 -0.000053120 6 6 0.001374735 -0.000125526 0.000304260 7 1 0.000069179 0.000061212 -0.000053044 8 6 0.006373403 -0.001700126 0.002468006 9 1 0.000955534 -0.000135685 0.000354366 10 1 0.000349990 -0.000238584 0.000122253 11 6 -0.007978140 0.000047487 -0.002809890 12 1 -0.000513297 -0.000004970 -0.000159267 13 1 -0.000631951 -0.000007378 -0.000226545 14 6 -0.007977669 -0.000041206 -0.002810016 15 1 -0.000513342 0.000005346 -0.000159353 16 1 -0.000631752 0.000007911 -0.000226526 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978140 RMS 0.002283480 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 = 0.002497091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65783 # 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 0.591857 1.494288 0.606965 2 1 0 0.559635 2.571929 0.548157 3 1 0 0.052087 1.096857 1.456348 4 6 0 1.253796 0.732839 -0.271128 5 1 0 1.815816 1.189664 -1.090287 6 6 0 1.253228 -0.733725 -0.271209 7 1 0 1.814826 -1.190895 -1.090465 8 6 0 0.590775 -1.494758 0.606856 9 1 0 0.557715 -2.572368 0.547935 10 1 0 0.051385 -1.097003 1.456329 11 6 0 -1.753211 -0.663918 -0.352303 12 1 0 -1.405641 -1.257311 -1.187559 13 1 0 -2.115574 -1.261143 0.472712 14 6 0 -1.752623 0.665209 -0.352554 15 1 0 -1.404508 1.257980 -1.188024 16 1 0 -2.114470 1.263067 0.472231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805064 0.000000 4 C 1.337540 2.129634 2.135600 0.000000 5 H 2.114600 2.484582 3.099145 1.093424 0.000000 6 C 2.484480 3.475598 2.788947 1.466564 2.164907 7 H 3.403986 4.291787 3.850625 2.164906 2.380559 8 C 2.989046 4.067230 2.779980 2.484480 3.403989 9 H 4.067228 5.144298 3.813671 3.475599 4.291792 10 H 2.779985 3.813680 2.193859 2.788946 3.850625 11 C 3.328271 4.078087 3.103329 3.316566 4.088807 12 H 3.844686 4.640916 3.828488 3.445743 4.046595 13 H 3.865308 4.674920 3.350591 3.985212 4.889300 14 C 2.665452 3.129441 2.591414 3.008281 3.681448 15 H 2.695051 2.932345 3.023299 2.860603 3.222531 16 H 2.719526 2.978208 2.385389 3.489833 4.230129 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.129635 2.484583 1.079726 0.000000 10 H 2.135599 3.099145 1.082014 1.805063 0.000000 11 C 3.008342 3.681505 2.665437 3.129376 2.591386 12 H 2.860667 3.222614 2.694806 2.931907 3.023039 13 H 3.490045 4.230426 2.719723 2.978497 2.385405 14 C 3.316439 4.088560 3.328278 4.078044 3.103529 15 H 3.445432 4.046062 3.844518 4.640630 3.828599 16 H 3.985131 4.889101 3.865498 4.675133 3.351016 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124550 2.126883 0.000000 15 H 2.124551 2.515292 3.099943 1.081930 0.000000 16 H 2.126884 3.099943 2.524211 1.081035 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510748 3.0763768 2.0731152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6069170550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790417967192E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=8.92D-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 0.005509358 0.001310262 0.002098652 2 1 0.000799952 0.000097605 0.000290691 3 1 0.000334677 0.000191945 0.000124617 4 6 0.001369953 0.000090867 0.000300061 5 1 0.000064267 -0.000048939 -0.000045218 6 6 0.001370211 -0.000091890 0.000300296 7 1 0.000064367 0.000048892 -0.000045158 8 6 0.005508838 -0.001314641 0.002098463 9 1 0.000799962 -0.000098242 0.000290669 10 1 0.000334526 -0.000192211 0.000124574 11 6 -0.007034885 0.000031028 -0.002425144 12 1 -0.000462545 -0.000003156 -0.000140975 13 1 -0.000580877 -0.000004723 -0.000202591 14 6 -0.007034504 -0.000025501 -0.002425299 15 1 -0.000462575 0.000003492 -0.000141051 16 1 -0.000580724 0.000005213 -0.000202585 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034885 RMS 0.001993122 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 = 0.002521562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91915 # 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 0.606464 1.497538 0.612567 2 1 0 0.584294 2.575643 0.557073 3 1 0 0.062922 1.102540 1.460436 4 6 0 1.257736 0.733024 -0.270339 5 1 0 1.818001 1.188214 -1.091887 6 6 0 1.257169 -0.733914 -0.270420 7 1 0 1.817014 -1.189446 -1.092063 8 6 0 0.605381 -1.498021 0.612458 9 1 0 0.582373 -2.576102 0.556850 10 1 0 0.062215 -1.102694 1.460416 11 6 0 -1.772130 -0.663779 -0.358735 12 1 0 -1.420310 -1.257480 -1.191938 13 1 0 -2.134174 -1.261257 0.466171 14 6 0 -1.771540 0.665085 -0.358986 15 1 0 -1.419179 1.258160 -1.192406 16 1 0 -2.133065 1.263197 0.465689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804973 0.000000 4 C 1.337221 2.129173 2.135347 0.000000 5 H 2.113922 2.483155 3.098709 1.093634 0.000000 6 C 2.486455 3.477164 2.791890 1.466938 2.164236 7 H 3.404568 4.291287 3.852959 2.164235 2.377661 8 C 2.995559 4.074095 2.788591 2.486455 3.404570 9 H 4.074093 5.151746 3.823441 3.477165 4.291292 10 H 2.788595 3.823449 2.205234 2.791889 3.852959 11 C 3.357444 4.109171 3.129964 3.337508 4.105658 12 H 3.867064 4.665867 3.847696 3.461703 4.059321 13 H 3.891463 4.703205 3.376882 4.003082 4.903789 14 C 2.700333 3.168493 2.620480 3.031335 3.700759 15 H 2.723685 2.968222 3.042764 2.879557 3.239495 16 H 2.753455 3.019091 2.416132 3.510037 4.247657 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.129174 2.483156 1.079760 0.000000 10 H 2.135346 3.098708 1.081825 1.804973 0.000000 11 C 3.031397 3.700817 2.700320 3.168432 2.620454 12 H 2.879620 3.239578 2.723440 2.967787 3.042502 13 H 3.510251 4.247957 2.753656 3.019383 2.416152 14 C 3.337382 4.105412 3.357452 4.109131 3.130164 15 H 3.461395 4.058791 3.866899 4.665584 3.847808 16 H 4.002998 4.903588 3.891651 4.703417 3.377303 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805254 0.000000 14 C 1.328864 2.124483 2.126777 0.000000 15 H 2.124484 2.515641 3.099929 1.081890 0.000000 16 H 2.126778 3.099930 2.524454 1.080985 1.805253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363856 3.0230359 2.0476309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794569225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779889660093E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=4.63D-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=2.12D-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 0.004727758 0.000978587 0.001771808 2 1 0.000658872 0.000068187 0.000235929 3 1 0.000314814 0.000148296 0.000122497 4 6 0.001355438 0.000066245 0.000288366 5 1 0.000060224 -0.000037767 -0.000038121 6 6 0.001355645 -0.000067256 0.000288541 7 1 0.000060303 0.000037725 -0.000038074 8 6 0.004727412 -0.000982346 0.001771648 9 1 0.000658892 -0.000068710 0.000235914 10 1 0.000314699 -0.000148548 0.000122461 11 6 -0.006175988 0.000019584 -0.002078247 12 1 -0.000412592 -0.000001821 -0.000122570 13 1 -0.000528655 -0.000002796 -0.000179548 14 6 -0.006175674 -0.000014741 -0.002078417 15 1 -0.000412610 0.000002118 -0.000122635 16 1 -0.000528538 0.000003242 -0.000179552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175988 RMS 0.001731693 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 = 0.002508916 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.18046 # 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 0.620881 1.500291 0.618021 2 1 0 0.607574 2.578719 0.565409 3 1 0 0.074613 1.107506 1.464956 4 6 0 1.262215 0.733170 -0.269474 5 1 0 1.820390 1.186952 -1.093465 6 6 0 1.261648 -0.734063 -0.269554 7 1 0 1.819405 -1.188185 -1.093640 8 6 0 0.619797 -1.500784 0.617912 9 1 0 0.605654 -2.579197 0.565185 10 1 0 0.073902 -1.107670 1.464935 11 6 0 -1.791268 -0.663662 -0.365076 12 1 0 -1.435333 -1.257625 -1.196298 13 1 0 -2.153627 -1.261323 0.459509 14 6 0 -1.790677 0.664983 -0.365327 15 1 0 -1.434202 1.258316 -1.196769 16 1 0 -2.152514 1.263279 0.459027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804911 0.000000 4 C 1.336948 2.128764 2.135128 0.000000 5 H 2.113335 2.481895 3.098317 1.093818 0.000000 6 C 2.488113 3.478434 2.794450 1.467233 2.163635 7 H 3.405018 4.290751 3.854985 2.163635 2.375137 8 C 3.001075 4.079860 2.796049 2.488113 3.405019 9 H 4.079858 5.157917 3.831889 3.478434 4.290755 10 H 2.796052 3.831895 2.215176 2.794450 3.854986 11 C 3.386389 4.139236 3.157145 3.359171 4.123031 12 H 3.889199 4.689842 3.867306 3.478366 4.072623 13 H 3.917848 4.730895 3.404016 4.022113 4.919205 14 C 2.735019 3.206285 2.650485 3.055157 3.720543 15 H 2.752341 3.002929 3.063339 2.899365 3.257013 16 H 2.788041 3.059377 2.448724 3.531586 4.266148 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.128764 2.481896 1.079793 0.000000 10 H 2.135128 3.098317 1.081660 1.804910 0.000000 11 C 3.055221 3.720603 2.735008 3.206227 2.650460 12 H 2.899427 3.257097 2.752097 3.002499 3.063077 13 H 3.531804 4.266451 2.788245 3.059671 2.448750 14 C 3.359046 4.122786 3.386398 4.139198 3.157343 15 H 3.478060 4.072095 3.889037 4.689562 3.867419 16 H 4.022027 4.919003 3.918035 4.731108 3.404435 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080945 1.804898 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.124431 2.515941 3.099904 1.081856 0.000000 16 H 2.126675 3.099905 2.524603 1.080946 1.804897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234646 2.9700289 2.0223891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557137276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770770493806E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.004028380 0.000699674 0.001485252 2 1 0.000534906 0.000045640 0.000190188 3 1 0.000291179 0.000109025 0.000116436 4 6 0.001328383 0.000048056 0.000270235 5 1 0.000057385 -0.000027945 -0.000031343 6 6 0.001328553 -0.000049045 0.000270363 7 1 0.000057445 0.000027907 -0.000031308 8 6 0.004028177 -0.000702878 0.001485116 9 1 0.000534932 -0.000046064 0.000190176 10 1 0.000291098 -0.000109259 0.000116408 11 6 -0.005398741 0.000011686 -0.001768012 12 1 -0.000364692 -0.000000829 -0.000104717 13 1 -0.000476954 -0.000001430 -0.000157912 14 6 -0.005398482 -0.000007460 -0.001768190 15 1 -0.000364702 0.000001090 -0.000104773 16 1 -0.000476866 0.000001833 -0.000157922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398741 RMS 0.001498224 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 = 0.002464310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44177 # 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 0.635073 1.502521 0.623314 2 1 0 0.629355 2.581167 0.573199 3 1 0 0.087052 1.111636 1.469817 4 6 0 1.267271 0.733284 -0.268542 5 1 0 1.823061 1.185900 -1.094989 6 6 0 1.266705 -0.734180 -0.268621 7 1 0 1.822079 -1.187136 -1.095162 8 6 0 0.633988 -1.503026 0.623204 9 1 0 0.627436 -2.581662 0.572974 10 1 0 0.086339 -1.111809 1.469794 11 6 0 -1.810627 -0.663563 -0.371307 12 1 0 -1.450642 -1.257750 -1.200586 13 1 0 -2.173892 -1.261350 0.452750 14 6 0 -1.810036 0.664899 -0.371559 15 1 0 -1.449512 1.258451 -1.201059 16 1 0 -2.172775 1.263323 0.452268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804865 0.000000 4 C 1.336715 2.128411 2.134938 0.000000 5 H 2.112849 2.480837 3.097979 1.093974 0.000000 6 C 2.489445 3.479425 2.796567 1.467464 2.163128 7 H 3.405348 4.290235 3.856655 2.163128 2.373036 8 C 3.005547 4.084501 2.802204 2.489445 3.405350 9 H 4.084500 5.162829 3.838852 3.479425 4.290238 10 H 2.802206 3.838857 2.223445 2.796566 3.856655 11 C 3.415060 4.168198 3.184690 3.381597 4.141005 12 H 3.910999 4.712747 3.887100 3.495707 4.086528 13 H 3.944408 4.757903 3.431815 4.042329 4.935602 14 C 2.769465 3.242727 2.681265 3.079790 3.740880 15 H 2.780899 3.036323 3.084828 2.919982 3.275095 16 H 2.823204 3.098914 2.482989 3.554494 4.285639 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.128412 2.480837 1.079825 0.000000 10 H 2.134938 3.097979 1.081520 1.804865 0.000000 11 C 3.079854 3.740942 2.769456 3.242671 2.681242 12 H 2.920044 3.275180 2.780657 3.035896 3.084565 13 H 3.554714 4.285945 2.823411 3.099211 2.483019 14 C 3.381472 4.140760 3.415070 4.168161 3.184888 15 H 3.495404 4.086002 3.910838 4.712469 3.887213 16 H 4.042242 4.935397 3.944594 4.758115 3.432231 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126573 0.000000 15 H 2.124389 2.516201 3.099872 1.081828 0.000000 16 H 2.126574 3.099873 2.524674 1.080917 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123562 2.9174178 1.9974099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362672629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762904697942E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=4.70D-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=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 0.003409362 0.000472690 0.001235936 2 1 0.000429187 0.000028812 0.000152888 3 1 0.000264552 0.000075391 0.000107079 4 6 0.001287448 0.000034511 0.000247751 5 1 0.000055883 -0.000019637 -0.000024686 6 6 0.001287581 -0.000035469 0.000247839 7 1 0.000055927 0.000019601 -0.000024661 8 6 0.003409280 -0.000475404 0.001235824 9 1 0.000429215 -0.000029152 0.000152878 10 1 0.000264499 -0.000075605 0.000107057 11 6 -0.004699865 0.000006267 -0.001492955 12 1 -0.000319642 -0.000000076 -0.000087844 13 1 -0.000427097 -0.000000474 -0.000138034 14 6 -0.004699654 -0.000002593 -0.001493133 15 1 -0.000319645 0.000000303 -0.000087893 16 1 -0.000427031 0.000000835 -0.000138048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699865 RMS 0.001291380 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 = 0.002401209 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70308 # 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 0.649004 1.504222 0.628427 2 1 0 0.649599 2.583010 0.580494 3 1 0 0.100083 1.114854 1.474899 4 6 0 1.272932 0.733371 -0.267553 5 1 0 1.826121 1.185076 -1.096406 6 6 0 1.272366 -0.734272 -0.267632 7 1 0 1.825140 -1.186313 -1.096579 8 6 0 0.647918 -1.504738 0.628317 9 1 0 0.647680 -2.583521 0.580269 10 1 0 0.099367 -1.115039 1.474875 11 6 0 -1.830200 -0.663478 -0.377406 12 1 0 -1.466163 -1.257858 -1.204746 13 1 0 -2.194936 -1.261346 0.445917 14 6 0 -1.829608 0.664830 -0.377659 15 1 0 -1.465033 1.258570 -1.205221 16 1 0 -2.193816 1.263337 0.445434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804830 0.000000 4 C 1.336517 2.128119 2.134770 0.000000 5 H 2.112466 2.480004 3.097700 1.094099 0.000000 6 C 2.490454 3.480160 2.798201 1.467644 2.162731 7 H 3.405572 4.289786 3.857938 2.162731 2.371388 8 C 3.008960 4.088028 2.806971 2.490453 3.405573 9 H 4.088027 5.166531 3.844243 3.480160 4.289788 10 H 2.806974 3.844247 2.229893 2.798201 3.857939 11 C 3.443410 4.196029 3.212396 3.404803 4.159663 12 H 3.932371 4.734532 3.906838 3.513683 4.101072 13 H 3.971104 4.784200 3.460093 4.063748 4.953043 14 C 2.803623 3.277795 2.712600 3.105250 3.761862 15 H 2.809228 3.068320 3.106974 2.941345 3.293772 16 H 2.858870 3.137640 2.518693 3.578765 4.306192 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.128119 2.480004 1.079852 0.000000 10 H 2.134769 3.097700 1.081404 1.804829 0.000000 11 C 3.105315 3.761925 2.803616 3.277742 2.712578 12 H 2.941406 3.293858 2.808987 3.067898 3.106711 13 H 3.578987 4.306500 2.859078 3.137939 2.518727 14 C 3.404679 4.159418 3.443421 4.195994 3.212594 15 H 3.513381 4.100548 3.932212 4.734257 3.906953 16 H 4.063659 4.952837 3.971289 4.784412 3.460507 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328308 2.124357 2.126475 0.000000 15 H 2.124357 2.516428 3.099838 1.081805 0.000000 16 H 2.126476 3.099838 2.524684 1.080898 1.804386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030671 2.8652878 1.9727098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216413932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756143747600E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 0.002867654 0.000295750 0.001020330 2 1 0.000341483 0.000016615 0.000122916 3 1 0.000235940 0.000048156 0.000095283 4 6 0.001232734 0.000024369 0.000223405 5 1 0.000055561 -0.000012934 -0.000018188 6 6 0.001232834 -0.000025285 0.000223460 7 1 0.000055592 0.000012898 -0.000018170 8 6 0.002867666 -0.000298033 0.001020241 9 1 0.000341510 -0.000016886 0.000122908 10 1 0.000235911 -0.000048348 0.000095268 11 6 -0.004075581 0.000002538 -0.001251271 12 1 -0.000277877 0.000000526 -0.000072186 13 1 -0.000380094 0.000000201 -0.000120153 14 6 -0.004075412 0.000000642 -0.001251446 15 1 -0.000277876 -0.000000329 -0.000072228 16 1 -0.000380045 0.000000120 -0.000120169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075581 RMS 0.001109475 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 = 0.002335326 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96439 # 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 0.662641 1.505414 0.633337 2 1 0 0.668346 2.584294 0.587347 3 1 0 0.113507 1.117151 1.480058 4 6 0 1.279210 0.733439 -0.266510 5 1 0 1.829691 1.184477 -1.097651 6 6 0 1.278645 -0.734344 -0.266590 7 1 0 1.828712 -1.185717 -1.097823 8 6 0 0.661556 -1.505941 0.633225 9 1 0 0.666428 -2.584820 0.587121 10 1 0 0.112790 -1.117346 1.480034 11 6 0 -1.849972 -0.663406 -0.383348 12 1 0 -1.481809 -1.257951 -1.208716 13 1 0 -2.216740 -1.261319 0.439024 14 6 0 -1.849380 0.664773 -0.383602 15 1 0 -1.480679 1.258674 -1.209194 16 1 0 -2.215617 1.263328 0.438540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336349 2.127885 2.134620 0.000000 5 H 2.112185 2.479401 3.097484 1.094194 0.000000 6 C 2.491153 3.480666 2.799349 1.467783 2.162450 7 H 3.405703 4.289432 3.858833 2.162450 2.370194 8 C 3.011355 4.090498 2.810354 2.491153 3.405704 9 H 4.090497 5.169115 3.848071 3.480666 4.289434 10 H 2.810356 3.848074 2.234497 2.799349 3.858834 11 C 3.471405 4.222764 3.240049 3.428791 4.179093 12 H 3.953228 4.755193 3.926277 3.532225 4.116287 13 H 3.997925 4.809830 3.488684 4.086380 4.971608 14 C 2.837444 3.311532 2.744230 3.131533 3.783585 15 H 2.837185 3.098893 3.129462 2.963361 3.313079 16 H 2.894982 3.175584 2.555571 3.604399 4.327888 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336348 2.112185 0.000000 9 H 2.127885 2.479401 1.079875 0.000000 10 H 2.134619 3.097484 1.081311 1.804796 0.000000 11 C 3.131599 3.783649 2.837439 3.311483 2.744210 12 H 2.963422 3.313165 2.836946 3.098473 3.129200 13 H 3.604623 4.328197 2.895193 3.175885 2.555609 14 C 3.428667 4.178849 3.471416 4.222730 3.240246 15 H 3.531925 4.115764 3.953071 4.754921 3.926393 16 H 4.086290 4.971401 3.998109 4.810043 3.489097 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 1.328179 2.124333 2.126381 0.000000 15 H 2.124333 2.516626 3.099802 1.081786 0.000000 16 H 2.126382 3.099803 2.524648 1.080887 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955515 2.8137405 1.9482957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0122197797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750349349130E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-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 0.002398825 0.000165398 0.000834654 2 1 0.000270446 0.000008119 0.000098867 3 1 0.000206497 0.000027518 0.000082060 4 6 0.001165811 0.000016755 0.000199634 5 1 0.000056056 -0.000007825 -0.000012032 6 6 0.001165885 -0.000017620 0.000199664 7 1 0.000056074 0.000007789 -0.000012023 8 6 0.002398899 -0.000167309 0.000834584 9 1 0.000270471 -0.000008334 0.000098860 10 1 0.000206488 -0.000027687 0.000082050 11 6 -0.003521588 -0.000000085 -0.001040820 12 1 -0.000239570 0.000001047 -0.000057811 13 1 -0.000336659 0.000000710 -0.000104419 14 6 -0.003521446 0.000002828 -0.001040985 15 1 -0.000239566 -0.000000878 -0.000057846 16 1 -0.000336623 -0.000000426 -0.000104436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521588 RMS 0.000950530 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 = 0.002280208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22570 # 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 0.675959 1.506144 0.638011 2 1 0 0.685701 2.585088 0.593794 3 1 0 0.127101 1.118585 1.485142 4 6 0 1.286103 0.733490 -0.265413 5 1 0 1.833902 1.184090 -1.098648 6 6 0 1.285538 -0.734400 -0.265492 7 1 0 1.832924 -1.185332 -1.098819 8 6 0 0.674874 -1.506681 0.637900 9 1 0 0.683785 -2.585628 0.593568 10 1 0 0.126384 -1.118791 1.485117 11 6 0 -1.869927 -0.663343 -0.389109 12 1 0 -1.497473 -1.258032 -1.212427 13 1 0 -2.239306 -1.261275 0.432075 14 6 0 -1.869333 0.664725 -0.389363 15 1 0 -1.496342 1.258766 -1.212907 16 1 0 -2.238180 1.263303 0.431590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127706 2.134486 0.000000 5 H 2.111998 2.479015 3.097326 1.094259 0.000000 6 C 2.491574 3.480973 2.800045 1.467890 2.162280 7 H 3.405758 4.289187 3.859368 2.162280 2.369423 8 C 3.012825 4.092021 2.812454 2.491574 3.405759 9 H 4.092020 5.170716 3.850454 3.480973 4.289188 10 H 2.812455 3.850456 2.237376 2.800045 3.859368 11 C 3.499025 4.248486 3.267446 3.453544 4.199381 12 H 3.973486 4.774752 3.945178 3.551238 4.132186 13 H 4.024895 4.834907 3.517465 4.110242 4.991387 14 C 2.870887 3.344038 2.775880 3.158619 3.806150 15 H 2.864609 3.128036 3.151934 2.985911 3.333040 16 H 2.931516 3.212866 2.593352 3.631403 4.350834 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.127706 2.479015 1.079894 0.000000 10 H 2.134486 3.097326 1.081239 1.804762 0.000000 11 C 3.158685 3.806214 2.870884 3.343991 2.775862 12 H 2.985972 3.333126 2.864371 3.127620 3.151673 13 H 3.631628 4.351144 2.931729 3.213168 2.593393 14 C 3.453420 4.199137 3.499038 4.248454 3.267644 15 H 3.550939 4.131664 3.973332 4.774481 3.945295 16 H 4.110150 4.991178 4.025079 4.835120 3.517877 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328068 2.124314 2.126292 0.000000 15 H 2.124315 2.516799 3.099769 1.081772 0.000000 16 H 2.126293 3.099769 2.524578 1.080883 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897035 2.7628838 1.9241596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7081769052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745395416251E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997101 0.000076360 0.000675201 2 1 0.000213974 0.000002566 0.000079325 3 1 0.000177383 0.000013112 0.000068425 4 6 0.001089432 0.000011048 0.000178319 5 1 0.000056916 -0.000004195 -0.000006452 6 6 0.001089482 -0.000011857 0.000178329 7 1 0.000056926 0.000004158 -0.000006448 8 6 0.001997214 -0.000077951 0.000675146 9 1 0.000213997 -0.000002736 0.000079318 10 1 0.000177387 -0.000013258 0.000068420 11 6 -0.003033039 -0.000002033 -0.000859129 12 1 -0.000204717 0.000001553 -0.000044652 13 1 -0.000297224 0.000001156 -0.000090909 14 6 -0.003032923 0.000004391 -0.000859285 15 1 -0.000204712 -0.000001410 -0.000044682 16 1 -0.000297198 -0.000000905 -0.000090928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033039 RMS 0.000812371 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 = 0.002248456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48701 # 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 0.688936 1.506488 0.642413 2 1 0 0.701814 2.585478 0.599836 3 1 0 0.140636 1.119284 1.489997 4 6 0 1.293602 0.733528 -0.264250 5 1 0 1.838885 1.183884 -1.099318 6 6 0 1.293037 -0.734444 -0.264329 7 1 0 1.837907 -1.185129 -1.099489 8 6 0 0.687853 -1.507035 0.642301 9 1 0 0.699899 -2.586031 0.599610 10 1 0 0.139919 -1.119502 1.489971 11 6 0 -1.890045 -0.663288 -0.394660 12 1 0 -1.513022 -1.258102 -1.215794 13 1 0 -2.262669 -1.261219 0.425059 14 6 0 -1.889451 0.664686 -0.394916 15 1 0 -1.511892 1.258847 -1.216276 16 1 0 -2.261541 1.263267 0.424572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804725 0.000000 4 C 1.336085 2.127575 2.134366 0.000000 5 H 2.111891 2.478815 3.097221 1.094300 0.000000 6 C 2.491765 3.481122 2.800356 1.467972 2.162207 7 H 3.405753 4.289043 3.859597 2.162207 2.369013 8 C 3.013523 4.092758 2.813466 2.491765 3.405754 9 H 4.092757 5.171510 3.851614 3.481122 4.289045 10 H 2.813467 3.851616 2.238786 2.800356 3.859597 11 C 3.526271 4.273317 3.294413 3.479038 4.220605 12 H 3.993058 4.793237 3.963313 3.570597 4.148752 13 H 4.052088 4.859607 3.546373 4.135363 5.012484 14 C 2.903922 3.375445 2.807277 3.186477 3.829652 15 H 2.891314 3.155742 3.173994 3.008838 3.353655 16 H 2.968489 3.249682 2.631789 3.659800 4.375162 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.127575 2.478816 1.079907 0.000000 10 H 2.134366 3.097221 1.081184 1.804724 0.000000 11 C 3.186543 3.829717 2.903920 3.375400 2.807262 12 H 3.008899 3.353741 2.891078 3.155330 3.173735 13 H 3.660026 4.375473 2.968703 3.249986 2.631835 14 C 3.478915 4.220360 3.526285 4.273286 3.294612 15 H 3.570299 4.148230 3.992905 4.792969 3.963433 16 H 4.135270 5.012273 4.052271 4.859821 3.546784 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.124301 2.516949 3.099738 1.081763 0.000000 16 H 2.126209 3.099739 2.524486 1.080884 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853617 2.7128234 1.9002784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4094596095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741168903657E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 0.001655699 0.000021652 0.000538661 2 1 0.000169627 -0.000000678 0.000063116 3 1 0.000149594 0.000004088 0.000055239 4 6 0.001007027 0.000006750 0.000160405 5 1 0.000057728 -0.000001831 -0.000001621 6 6 0.001007054 -0.000007496 0.000160399 7 1 0.000057730 0.000001793 -0.000001621 8 6 0.001655830 -0.000022971 0.000538619 9 1 0.000169646 0.000000543 0.000063109 10 1 0.000149607 -0.000004212 0.000055237 11 6 -0.002604693 -0.000003641 -0.000703481 12 1 -0.000173202 0.000002119 -0.000032535 13 1 -0.000261937 0.000001634 -0.000079663 14 6 -0.002604594 0.000005662 -0.000703623 15 1 -0.000173196 -0.000001998 -0.000032561 16 1 -0.000261919 -0.000001414 -0.000079679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604693 RMS 0.000692785 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 = 0.002262191 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74832 # 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 0.701558 1.506542 0.646498 2 1 0 0.716848 2.585570 0.605441 3 1 0 0.153886 1.119426 1.494476 4 6 0 1.301690 0.733557 -0.263000 5 1 0 1.844765 1.183814 -1.099588 6 6 0 1.301126 -0.734479 -0.263079 7 1 0 1.843787 -1.185063 -1.099759 8 6 0 0.700476 -1.507099 0.646386 9 1 0 0.714935 -2.586135 0.605214 10 1 0 0.153172 -1.119655 1.494451 11 6 0 -1.910308 -0.663240 -0.399976 12 1 0 -1.528293 -1.258162 -1.218715 13 1 0 -2.286905 -1.261156 0.417945 14 6 0 -1.909713 0.664654 -0.400233 15 1 0 -1.527162 1.258916 -1.219200 16 1 0 -2.285775 1.263224 0.417456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111845 2.478758 3.097158 1.094322 0.000000 6 C 2.491783 3.481153 2.800379 1.468036 2.162207 7 H 3.405707 4.288983 3.859598 2.162207 2.368878 8 C 3.013641 4.092907 2.813655 2.491783 3.405707 9 H 4.092906 5.171704 3.851849 3.481153 4.288984 10 H 2.813656 3.851851 2.239081 2.800379 3.859598 11 C 3.553154 4.297391 3.320805 3.505244 4.242834 12 H 4.011837 4.810662 3.980459 3.590145 4.165928 13 H 4.079620 4.884156 3.575409 4.161800 5.035026 14 C 2.936521 3.405895 2.838165 3.215073 3.854184 15 H 2.917077 3.181965 3.195218 3.031951 3.374884 16 H 3.005965 3.286287 2.670692 3.689644 4.401033 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.127483 2.478758 1.079917 0.000000 10 H 2.134262 3.097158 1.081143 1.804684 0.000000 11 C 3.215140 3.854248 2.936522 3.405852 2.838153 12 H 3.032012 3.374970 2.916844 3.181556 3.194961 13 H 3.689871 4.401344 3.006180 3.286591 2.670741 14 C 3.505121 4.242588 3.553169 4.297362 3.321005 15 H 3.589847 4.165405 4.011686 4.810395 3.980581 16 H 4.161707 5.034813 4.079803 4.884370 3.575820 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327893 2.124291 2.126130 0.000000 15 H 2.124291 2.517078 3.099712 1.081758 0.000000 16 H 2.126131 3.099713 2.524380 1.080891 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823292 2.6636570 1.8766180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1158473540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737569585571E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-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 0.001367309 -0.000006848 0.000422262 2 1 0.000134975 -0.000002200 0.000049438 3 1 0.000123874 -0.000000731 0.000043096 4 6 0.000922164 0.000003502 0.000145873 5 1 0.000058191 -0.000000462 0.000002374 6 6 0.000922173 -0.000004185 0.000145852 7 1 0.000058187 0.000000423 0.000002370 8 6 0.001367444 0.000005759 0.000422231 9 1 0.000134991 0.000002092 0.000049431 10 1 0.000123892 0.000000629 0.000043098 11 6 -0.002231028 -0.000005190 -0.000571020 12 1 -0.000144888 0.000002835 -0.000021192 13 1 -0.000230735 0.000002258 -0.000070717 14 6 -0.002230945 0.000006916 -0.000571149 15 1 -0.000144883 -0.000002734 -0.000021214 16 1 -0.000230722 -0.000002065 -0.000070733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231028 RMS 0.000589639 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 = 0.002394928 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00963 # 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 0.713808 1.506408 0.650217 2 1 0 0.730958 2.585468 0.610547 3 1 0 0.166640 1.119208 1.498445 4 6 0 1.310355 0.733578 -0.261640 5 1 0 1.851660 1.183836 -1.099386 6 6 0 1.309791 -0.734506 -0.261719 7 1 0 1.850681 -1.185089 -1.099558 8 6 0 0.712727 -1.506976 0.650105 9 1 0 0.729046 -2.586044 0.610319 10 1 0 0.165928 -1.119447 1.498420 11 6 0 -1.930697 -0.663197 -0.405025 12 1 0 -1.543076 -1.258211 -1.221059 13 1 0 -2.312137 -1.261090 0.410680 14 6 0 -1.930102 0.664627 -0.405283 15 1 0 -1.541944 1.258975 -1.221547 16 1 0 -2.311005 1.263179 0.410189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081114 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478794 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800219 1.468084 2.162254 7 H 3.405635 4.288979 3.859456 2.162254 2.368925 8 C 3.013384 4.092675 2.813314 2.491690 3.405636 9 H 4.092675 5.171512 3.851488 3.481109 4.288979 10 H 2.813315 3.851490 2.238656 2.800219 3.859456 11 C 3.579683 4.320836 3.346489 3.532132 4.266133 12 H 4.029680 4.826995 3.996367 3.609678 4.183614 13 H 4.107647 4.908806 3.604634 4.189649 5.059166 14 C 2.968659 3.435518 2.868301 3.244372 3.879830 15 H 2.941622 3.206593 3.215144 3.055008 3.396633 16 H 3.044054 3.322970 2.709936 3.721032 4.428645 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.127418 2.478794 1.079925 0.000000 10 H 2.134172 3.097127 1.081113 1.804642 0.000000 11 C 3.244439 3.879893 2.968662 3.435477 2.868293 12 H 3.055069 3.396719 2.941392 3.206186 3.214890 13 H 3.721259 4.428956 3.044270 3.323275 2.709990 14 C 3.532009 4.265886 3.579699 4.320808 3.346692 15 H 3.609381 4.183090 4.029530 4.826728 3.996491 16 H 4.189555 5.058951 4.107831 4.909021 3.605045 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.124284 2.517186 3.099692 1.081759 0.000000 16 H 2.126061 3.099692 2.524269 1.080902 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804063 2.6154734 1.8531445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8270879868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734509078663E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-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 0.001124672 -0.000017503 0.000323740 2 1 0.000107847 -0.000002556 0.000037847 3 1 0.000100678 -0.000002641 0.000032299 4 6 0.000838087 0.000001062 0.000133985 5 1 0.000058145 0.000000204 0.000005556 6 6 0.000838077 -0.000001683 0.000133952 7 1 0.000058133 -0.000000243 0.000005548 8 6 0.001124804 0.000016609 0.000323721 9 1 0.000107859 0.000002469 0.000037839 10 1 0.000100702 0.000002557 0.000032305 11 6 -0.001906539 -0.000006961 -0.000458900 12 1 -0.000119654 0.000003832 -0.000010247 13 1 -0.000203351 0.000003170 -0.000064174 14 6 -0.001906468 0.000008434 -0.000459017 15 1 -0.000119650 -0.000003748 -0.000010265 16 1 -0.000203343 -0.000003002 -0.000064189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906539 RMS 0.000500978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002830721 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27094 # 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 0.725662 1.506182 0.653517 2 1 0 0.744270 2.585268 0.615082 3 1 0 0.178694 1.118814 1.501770 4 6 0 1.319585 0.733593 -0.260147 5 1 0 1.859682 1.183903 -1.098647 6 6 0 1.319020 -0.734528 -0.260226 7 1 0 1.858701 -1.185162 -1.098821 8 6 0 0.724582 -1.506759 0.653405 9 1 0 0.742359 -2.585855 0.614852 10 1 0 0.177985 -1.119063 1.501747 11 6 0 -1.951190 -0.663159 -0.409775 12 1 0 -1.557105 -1.258249 -1.222662 13 1 0 -2.338543 -1.261023 0.403180 14 6 0 -1.950594 0.664605 -0.410035 15 1 0 -1.555973 1.259023 -1.223152 16 1 0 -2.337410 1.263134 0.402687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478877 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799974 1.468121 2.162324 7 H 3.405554 4.289005 3.859249 2.162324 2.369066 8 C 3.012941 4.092253 2.812712 2.491542 3.405554 9 H 4.092253 5.171123 3.850833 3.481027 4.289005 10 H 2.812713 3.850834 2.237877 2.799974 3.859250 11 C 3.605852 4.343744 3.371326 3.559673 4.290562 12 H 4.046375 4.842133 4.010730 3.628942 4.201657 13 H 4.136356 4.933821 3.634144 4.219052 5.085100 14 C 3.000290 3.464405 2.897442 3.274339 3.906669 15 H 2.964596 3.229419 3.233254 3.077708 3.418748 16 H 3.082920 3.360044 2.749471 3.754114 4.458235 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.127372 2.478878 1.079931 0.000000 10 H 2.134099 3.097116 1.081093 1.804599 0.000000 11 C 3.274406 3.906730 3.000295 3.464366 2.897439 12 H 3.077769 3.418832 2.964368 3.229014 3.233004 13 H 3.754341 4.458545 3.083137 3.360349 2.749530 14 C 3.559549 4.290314 3.605869 4.343717 3.371532 15 H 3.628644 4.201131 4.046226 4.841867 4.010858 16 H 4.218956 5.084882 4.136540 4.934036 3.634557 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803889 0.000000 14 C 1.327764 2.124279 2.125997 0.000000 15 H 2.124279 2.517273 3.099678 1.081767 0.000000 16 H 2.125998 3.099679 2.524158 1.080917 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794282 2.5683575 1.8298365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5430813572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731909509878E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-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=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921039 -0.000017871 0.000241122 2 1 0.000086450 -0.000002254 0.000028129 3 1 0.000080222 -0.000002840 0.000022899 4 6 0.000757411 -0.000000712 0.000123756 5 1 0.000057534 0.000000430 0.000008037 6 6 0.000757383 0.000000151 0.000123711 7 1 0.000057518 -0.000000469 0.000008026 8 6 0.000921162 0.000017140 0.000241110 9 1 0.000086459 0.000002183 0.000028122 10 1 0.000080247 0.000002773 0.000022908 11 6 -0.001625944 -0.000009308 -0.000364404 12 1 -0.000097448 0.000005307 0.000000828 13 1 -0.000179355 0.000004584 -0.000060268 14 6 -0.001625880 0.000010559 -0.000364508 15 1 -0.000097445 -0.000005237 0.000000811 16 1 -0.000179351 -0.000004438 -0.000060280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625944 RMS 0.000425064 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 = 0.003982521 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53224 # 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 0.737084 1.505933 0.656345 2 1 0 0.756866 2.585042 0.618978 3 1 0 0.189847 1.118383 1.504324 4 6 0 1.329375 0.733604 -0.258504 5 1 0 1.868940 1.183984 -1.097309 6 6 0 1.328809 -0.734546 -0.258584 7 1 0 1.867957 -1.185249 -1.097485 8 6 0 0.736006 -1.506519 0.656232 9 1 0 0.754956 -2.585639 0.618748 10 1 0 0.189142 -1.118642 1.504302 11 6 0 -1.971753 -0.663125 -0.414185 12 1 0 -1.570041 -1.258277 -1.223304 13 1 0 -2.366361 -1.260958 0.395324 14 6 0 -1.971156 0.664587 -0.414445 15 1 0 -1.568907 1.259060 -1.223797 16 1 0 -2.365226 1.263093 0.394829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127337 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799719 1.468150 2.162396 7 H 3.405474 4.289040 3.859039 2.162396 2.369233 8 C 3.012452 4.091784 2.812057 2.491381 3.405474 9 H 4.091784 5.170682 3.850114 3.480934 4.289040 10 H 2.812057 3.850115 2.237025 2.799719 3.859040 11 C 3.631618 4.366163 3.395138 3.587831 4.316178 12 H 4.061620 4.855883 4.023142 3.647607 4.219846 13 H 4.165956 4.959464 3.664061 4.250204 5.113069 14 C 3.031340 3.492595 2.925327 3.304934 3.934771 15 H 2.985544 3.250119 3.248945 3.099667 3.440993 16 H 3.122769 3.397830 2.789322 3.789099 4.490089 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.127337 2.478975 1.079937 0.000000 10 H 2.134043 3.097120 1.081079 1.804559 0.000000 11 C 3.305000 3.934830 3.031347 3.492557 2.925330 12 H 3.099727 3.441074 2.985319 3.249716 3.248701 13 H 3.789326 4.490396 3.122988 3.398134 2.789387 14 C 3.587707 4.315927 3.631636 4.366136 3.395348 15 H 3.647309 4.219317 4.061473 4.855618 4.023273 16 H 4.250107 5.112848 4.166140 4.959679 3.664476 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.124277 2.517337 3.099674 1.081782 0.000000 16 H 2.125944 3.099674 2.524052 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792978 2.5223986 1.8066971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2640627976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729702149037E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750484 -0.000013834 0.000172483 2 1 0.000069394 -0.000001702 0.000020155 3 1 0.000062540 -0.000002252 0.000014760 4 6 0.000681974 -0.000001847 0.000114391 5 1 0.000056380 0.000000415 0.000010004 6 6 0.000681926 0.000001342 0.000114334 7 1 0.000056359 -0.000000454 0.000009988 8 6 0.000750598 0.000013239 0.000172481 9 1 0.000069399 0.000001645 0.000020148 10 1 0.000062569 0.000002200 0.000014774 11 6 -0.001384341 -0.000012727 -0.000285020 12 1 -0.000078360 0.000007569 0.000012787 13 1 -0.000158140 0.000006824 -0.000059468 14 6 -0.001384283 0.000013790 -0.000285113 15 1 -0.000078360 -0.000007510 0.000012774 16 1 -0.000158139 -0.000006698 -0.000059478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384341 RMS 0.000360366 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 = 0.006570385 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79353 # 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 0.748022 1.505706 0.658643 2 1 0 0.768781 2.584834 0.622186 3 1 0 0.199895 1.118001 1.505967 4 6 0 1.339722 0.733611 -0.256704 5 1 0 1.879544 1.184056 -1.095311 6 6 0 1.339156 -0.734561 -0.256786 7 1 0 1.878556 -1.185329 -1.095491 8 6 0 0.746946 -1.506301 0.658531 9 1 0 0.766872 -2.585441 0.621954 10 1 0 0.199196 -1.118268 1.505948 11 6 0 -1.992337 -0.663095 -0.418204 12 1 0 -1.581450 -1.258293 -1.222704 13 1 0 -2.395889 -1.260898 0.386942 14 6 0 -1.991739 0.664572 -0.418465 15 1 0 -1.580316 1.259083 -1.223199 16 1 0 -2.394752 1.263056 0.386445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480848 2.799499 1.468172 2.162460 7 H 3.405402 4.289073 3.858861 2.162460 2.369385 8 C 3.012007 4.091355 2.811471 2.491234 3.405402 9 H 4.091355 5.170276 3.849470 3.480848 4.289073 10 H 2.811471 3.849471 2.236269 2.799500 3.858861 11 C 3.656892 4.388078 3.417691 3.616557 4.343029 12 H 4.074997 4.867939 4.033064 3.665253 4.237898 13 H 4.196677 4.985994 3.694519 4.283356 5.143365 14 C 3.061693 3.520062 2.951660 3.336101 3.964192 15 H 3.003883 3.268229 3.261503 3.120393 3.463035 16 H 3.163859 3.436658 2.829587 3.826258 4.524539 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.127310 2.479066 1.079944 0.000000 10 H 2.134003 3.097132 1.081071 1.804522 0.000000 11 C 3.336166 3.964247 3.061702 3.520025 2.951670 12 H 3.120454 3.463112 3.003661 3.267827 3.261265 13 H 3.826484 4.524842 3.164078 3.436961 2.829661 14 C 3.616431 4.342773 3.656912 4.388051 3.417906 15 H 3.664954 4.237364 4.074850 4.867673 4.033200 16 H 4.283257 5.143140 4.196861 4.986207 3.694937 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803962 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.124276 2.517377 3.099681 1.081808 0.000000 16 H 2.125901 3.099681 2.523955 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800024 2.4777034 1.7837620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9907474584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727826136208E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608014 -0.000009215 0.000115804 2 1 0.000055659 -0.000001171 0.000013766 3 1 0.000047569 -0.000001452 0.000007633 4 6 0.000612868 -0.000002294 0.000105547 5 1 0.000054725 0.000000272 0.000011695 6 6 0.000612799 0.000001841 0.000105476 7 1 0.000054698 -0.000000311 0.000011673 8 6 0.000608123 0.000008733 0.000115813 9 1 0.000055660 0.000001125 0.000013757 10 1 0.000047599 0.000001414 0.000007652 11 6 -0.001177307 -0.000017990 -0.000218481 12 1 -0.000062714 0.000011116 0.000026740 13 1 -0.000138859 0.000010396 -0.000062616 14 6 -0.001177251 0.000018890 -0.000218566 15 1 -0.000062718 -0.000011064 0.000026730 16 1 -0.000138863 -0.000010290 -0.000062623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177307 RMS 0.000305563 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 = 0.011468474 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05480 # 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 0.758402 1.505518 0.660355 2 1 0 0.780003 2.584663 0.624667 3 1 0 0.208625 1.117699 1.506554 4 6 0 1.350621 0.733616 -0.254751 5 1 0 1.891591 1.184112 -1.092594 6 6 0 1.350054 -0.734573 -0.254834 7 1 0 1.890596 -1.185393 -1.092779 8 6 0 0.757327 -1.506121 0.660242 9 1 0 0.778094 -2.585279 0.624433 10 1 0 0.207934 -1.117973 1.506540 11 6 0 -2.012865 -0.663068 -0.421770 12 1 0 -1.590796 -1.258296 -1.220494 13 1 0 -2.427484 -1.260843 0.377803 14 6 0 -2.012267 0.664561 -0.422033 15 1 0 -1.589661 1.259092 -1.220992 16 1 0 -2.426346 1.263027 0.377303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081070 1.804490 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 H 3.405340 4.289098 3.858729 2.162512 2.369506 8 C 3.011639 4.091002 2.811005 2.491110 3.405340 9 H 4.091002 5.169942 3.848957 3.480777 4.289098 10 H 2.811005 3.848958 2.235672 2.799332 3.858729 11 C 3.681532 4.409410 3.438688 3.645773 4.371139 12 H 4.085950 4.877873 4.039809 3.681346 4.255436 13 H 4.228766 5.013665 3.725669 4.318804 5.176319 14 C 3.091177 3.546709 2.976095 3.367754 3.994958 15 H 3.018872 3.283124 3.270066 3.139268 3.484426 16 H 3.206484 3.476865 2.870436 3.865909 4.561952 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.127289 2.479144 1.079951 0.000000 10 H 2.133980 3.097152 1.081069 1.804489 0.000000 11 C 3.367818 3.995007 3.091190 3.546672 2.976115 12 H 3.139328 3.484496 3.018654 3.282724 3.269836 13 H 3.866132 4.562249 3.206705 3.477166 2.870520 14 C 3.645645 4.370877 3.681553 4.409383 3.438911 15 H 3.681044 4.254895 4.085805 4.877606 4.039952 16 H 4.318704 5.176089 4.228950 5.013878 3.726093 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 H 1.081000 1.804053 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.124277 2.517388 3.099704 1.081849 0.000000 16 H 2.125871 3.099705 2.523871 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816115 2.4344140 1.7611038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7244307205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726227275790E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-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=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489553 -0.000005985 0.000068976 2 1 0.000044518 -0.000000797 0.000008739 3 1 0.000035196 -0.000000693 0.000001198 4 6 0.000550570 -0.000001921 0.000097357 5 1 0.000052602 0.000000034 0.000013384 6 6 0.000550476 0.000001517 0.000097270 7 1 0.000052569 -0.000000073 0.000013354 8 6 0.000489661 0.000005597 0.000068997 9 1 0.000044515 0.000000760 0.000008728 10 1 0.000035231 0.000000665 0.000001226 11 6 -0.001000934 -0.000026258 -0.000162789 12 1 -0.000051221 0.000016715 0.000044303 13 1 -0.000120310 0.000016084 -0.000071083 14 6 -0.001000877 0.000027022 -0.000162868 15 1 -0.000051230 -0.000016665 0.000044298 16 1 -0.000120320 -0.000016001 -0.000071088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000934 RMS 0.000259566 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 = 0.020510565 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31605 # 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 0.768127 1.505370 0.661414 2 1 0 0.790479 2.584530 0.626389 3 1 0 0.215815 1.117475 1.505933 4 6 0 1.362051 0.733618 -0.252655 5 1 0 1.905158 1.184151 -1.089102 6 6 0 1.361481 -0.734584 -0.252740 7 1 0 1.904152 -1.185442 -1.089295 8 6 0 0.767055 -1.505981 0.661303 9 1 0 0.788568 -2.585154 0.626152 10 1 0 0.215135 -1.117756 1.505925 11 6 0 -2.033225 -0.663043 -0.424812 12 1 0 -1.597437 -1.258283 -1.216210 13 1 0 -2.461536 -1.260796 0.367597 14 6 0 -2.032626 0.664552 -0.425077 15 1 0 -1.596301 1.259083 -1.216712 16 1 0 -2.460397 1.263007 0.367094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133971 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480722 2.799215 1.468202 2.162551 7 H 3.405290 4.289117 3.858642 2.162552 2.369593 8 C 3.011351 4.090727 2.810656 2.491012 3.405290 9 H 4.090727 5.169684 3.848574 3.480722 4.289117 10 H 2.810656 3.848574 2.235231 2.799215 3.858642 11 C 3.705331 4.430018 3.457774 3.675350 4.400485 12 H 4.093793 4.885133 4.042546 3.695224 4.271980 13 H 4.262479 5.042728 3.757685 4.356859 5.212269 14 C 3.119560 3.572369 2.998237 3.399755 4.027041 15 H 3.029609 3.294017 3.273623 3.155529 3.504585 16 H 3.250959 3.518786 2.912086 3.908382 4.602694 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.127273 2.479210 1.079960 0.000000 10 H 2.133972 3.097181 1.081074 1.804462 0.000000 11 C 3.399817 4.027080 3.119576 3.572331 2.998271 12 H 3.155587 3.504646 3.029395 3.293616 3.273406 13 H 3.908603 4.602982 3.251181 3.519084 2.912185 14 C 3.675220 4.400214 3.705354 4.429990 3.458008 15 H 3.694918 4.271429 4.093649 4.884865 4.042699 16 H 4.356755 5.212030 4.262663 5.042938 3.758117 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081050 1.804195 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.124283 2.517367 3.099751 1.081912 0.000000 16 H 2.125855 3.099751 2.523803 1.081051 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842573 2.3927282 1.7388365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4670599464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724856853966E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 0.000391811 -0.000004862 0.000029928 2 1 0.000035466 -0.000000618 0.000004816 3 1 0.000025303 -0.000000008 -0.000004884 4 6 0.000495146 -0.000000581 0.000090256 5 1 0.000050026 -0.000000322 0.000015363 6 6 0.000495026 0.000000225 0.000090148 7 1 0.000049991 0.000000282 0.000015321 8 6 0.000391921 0.000004546 0.000029963 9 1 0.000035462 0.000000587 0.000004805 10 1 0.000025337 -0.000000009 -0.000004844 11 6 -0.000851832 -0.000039232 -0.000116218 12 1 -0.000045167 0.000025492 0.000067696 13 1 -0.000100758 0.000025029 -0.000086878 14 6 -0.000851770 0.000039880 -0.000116292 15 1 -0.000045185 -0.000025436 0.000067695 16 1 -0.000100778 -0.000024971 -0.000086877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851832 RMS 0.000221609 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 = 0.036709458 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57727 # 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 0.777082 1.505255 0.661758 2 1 0 0.800123 2.584429 0.627323 3 1 0 0.221251 1.117315 1.503959 4 6 0 1.373959 0.733618 -0.250436 5 1 0 1.920268 1.184175 -1.084793 6 6 0 1.373385 -0.734593 -0.250524 7 1 0 1.919249 -1.185477 -1.084997 8 6 0 0.776013 -1.505873 0.661648 9 1 0 0.798210 -2.585060 0.627083 10 1 0 0.220585 -1.117600 1.503961 11 6 0 -2.053256 -0.663022 -0.427249 12 1 0 -1.600667 -1.258252 -1.209293 13 1 0 -2.498406 -1.260757 0.355934 14 6 0 -2.052657 0.664545 -0.427515 15 1 0 -1.599530 1.259054 -1.209797 16 1 0 -2.497266 1.262997 0.355429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804441 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094353 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 H 3.405251 4.289134 3.858593 2.162581 2.369652 8 C 3.011128 4.090517 2.810403 2.490935 3.405251 9 H 4.090517 5.169489 3.848295 3.480682 4.289134 10 H 2.810403 3.848295 2.234915 2.799141 3.858593 11 C 3.728025 4.449700 3.474557 3.705086 4.430959 12 H 4.097743 4.889085 4.040352 3.706124 4.286950 13 H 4.298042 5.073401 3.790741 4.397774 5.251482 14 C 3.146542 3.596803 3.017656 3.431883 4.060315 15 H 3.035065 3.299995 3.271056 3.168295 3.522813 16 H 3.297556 3.562707 2.954772 3.953946 4.647048 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.127263 2.479270 1.079969 0.000000 10 H 2.133978 3.097220 1.081086 1.804440 0.000000 11 C 3.431941 4.060343 3.146562 3.596764 3.017708 12 H 3.168350 3.522862 3.034855 3.299592 3.270855 13 H 3.954163 4.647324 3.297781 3.563001 2.954889 14 C 3.704953 4.430677 3.728051 4.449669 3.474805 15 H 3.705814 4.286387 4.097601 4.888814 4.040518 16 H 4.397667 5.251233 4.298227 5.073608 3.791184 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804405 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.124294 2.517307 3.099829 1.082002 0.000000 16 H 2.125859 3.099829 2.523754 1.081121 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881076 2.3529148 1.7171184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2212667439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670549736E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312141 -0.000005930 -0.000003178 2 1 0.000028141 -0.000000625 0.000001754 3 1 0.000017768 0.000000665 -0.000010922 4 6 0.000446429 0.000001900 0.000084760 5 1 0.000046997 -0.000000838 0.000017888 6 6 0.000446282 -0.000002211 0.000084627 7 1 0.000046960 0.000000796 0.000017830 8 6 0.000312258 0.000005669 -0.000003124 9 1 0.000028135 0.000000599 0.000001741 10 1 0.000017802 -0.000000672 -0.000010865 11 6 -0.000727101 -0.000059070 -0.000077325 12 1 -0.000046553 0.000038888 0.000099567 13 1 -0.000077809 0.000038685 -0.000112467 14 6 -0.000727026 0.000059621 -0.000077398 15 1 -0.000046584 -0.000038816 0.000099572 16 1 -0.000077841 -0.000038661 -0.000112460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727101 RMS 0.000191442 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 = 0.064483384 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83845 # 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 0.785146 1.505166 0.661334 2 1 0 0.808839 2.584352 0.627446 3 1 0 0.224761 1.117200 1.500527 4 6 0 1.386245 0.733617 -0.248121 5 1 0 1.936857 1.184188 -1.079652 6 6 0 1.385666 -0.734601 -0.248213 7 1 0 1.935818 -1.185502 -1.079871 8 6 0 0.784080 -1.505790 0.661226 9 1 0 0.806922 -2.584991 0.627202 10 1 0 0.224114 -1.117489 1.500542 11 6 0 -2.072745 -0.663002 -0.429006 12 1 0 -1.599823 -1.258201 -1.199128 13 1 0 -2.538309 -1.260727 0.342359 14 6 0 -2.072145 0.664541 -0.429273 15 1 0 -1.598685 1.259002 -1.199634 16 1 0 -2.537168 1.262997 0.341851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804426 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111990 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 H 3.405222 4.289150 3.858575 2.162604 2.369690 8 C 3.010957 4.090357 2.810222 2.490875 3.405222 9 H 4.090357 5.169343 3.848094 3.480655 4.289150 10 H 2.810222 3.848094 2.234689 2.799100 3.858576 11 C 3.749311 4.468213 3.488661 3.734685 4.462327 12 H 4.097022 4.889094 4.032341 3.713267 4.299726 13 H 4.335581 5.105811 3.824977 4.441644 5.294038 14 C 3.171780 3.619724 3.033943 3.463820 4.094524 15 H 3.034213 3.300144 3.261278 3.176667 3.538369 16 H 3.346414 3.608782 2.998673 4.002684 4.695081 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.127260 2.479328 1.079978 0.000000 10 H 2.133998 3.097270 1.081107 1.804425 0.000000 11 C 3.463874 4.094534 3.171805 3.619682 3.034019 12 H 3.176719 3.538398 3.034009 3.299739 3.261098 13 H 4.002895 4.695339 3.346641 3.609070 2.998814 14 C 3.734547 4.462029 3.749340 4.468179 3.488928 15 H 3.712952 4.299145 4.096883 4.888819 4.032524 16 H 4.441532 5.293774 4.335767 5.106014 3.825436 11 12 13 14 15 11 C 0.000000 12 H 1.082130 0.000000 13 H 1.081216 1.804700 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.124312 2.517203 3.099947 1.082129 0.000000 16 H 2.125884 3.099947 2.523725 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933279 2.3153062 1.6961490 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9902482210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627686033E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 0.000248350 -0.000008980 -0.000031736 2 1 0.000022266 -0.000000786 -0.000000652 3 1 0.000012439 0.000001389 -0.000017088 4 6 0.000404163 0.000005547 0.000081211 5 1 0.000043539 -0.000001540 0.000021096 6 6 0.000403983 -0.000005809 0.000081043 7 1 0.000043504 0.000001491 0.000021011 8 6 0.000248481 0.000008755 -0.000031654 9 1 0.000022258 0.000000763 -0.000000669 10 1 0.000012468 -0.000001385 -0.000017004 11 6 -0.000624227 -0.000087847 -0.000044960 12 1 -0.000057906 0.000058295 0.000142108 13 1 -0.000048591 0.000058451 -0.000149903 14 6 -0.000624134 0.000088321 -0.000045038 15 1 -0.000057955 -0.000058195 0.000142122 16 1 -0.000048640 -0.000058470 -0.000149887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624227 RMS 0.000169625 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 = 0.106197450 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09959 # 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 0.792221 1.505097 0.660124 2 1 0 0.816543 2.584296 0.626760 3 1 0 0.226277 1.117119 1.495609 4 6 0 1.398757 0.733615 -0.245743 5 1 0 1.954731 1.184193 -1.073713 6 6 0 1.398172 -0.734609 -0.245840 7 1 0 1.953665 -1.185520 -1.073951 8 6 0 0.791160 -1.505727 0.660018 9 1 0 0.814621 -2.584940 0.626510 10 1 0 0.225655 -1.117409 1.495641 11 6 0 -2.091455 -0.662985 -0.430034 12 1 0 -1.594481 -1.258125 -1.185144 13 1 0 -2.581176 -1.260707 0.326402 14 6 0 -2.090855 0.664537 -0.430303 15 1 0 -1.593343 1.258923 -1.185653 16 1 0 -2.580035 1.263009 0.325892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112014 2.479389 3.097332 1.094378 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162622 7 H 3.405201 4.289169 3.858582 2.162621 2.369713 8 C 3.010825 4.090237 2.810094 2.490829 3.405201 9 H 4.090237 5.169236 3.847951 3.480639 4.289169 10 H 2.810094 3.847951 2.234529 2.799085 3.858583 11 C 3.768901 4.485320 3.499821 3.763779 4.494220 12 H 4.091059 4.884694 4.017883 3.716044 4.309785 13 H 4.375026 5.139918 3.860427 4.488267 5.339693 14 C 3.194949 3.640853 3.046812 3.495172 4.129260 15 H 3.026286 3.293782 3.243499 3.179943 3.550626 16 H 3.397414 3.656919 3.043830 4.054356 4.746494 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.127264 2.479389 1.079988 0.000000 10 H 2.134031 3.097332 1.081135 1.804416 0.000000 11 C 3.495218 4.129245 3.194980 3.640807 3.046921 12 H 3.179989 3.550630 3.026089 3.293372 3.243348 13 H 4.054559 4.746728 3.397645 3.657198 3.044003 14 C 3.763634 4.493900 3.768933 4.485281 3.500116 15 H 3.715720 4.309181 4.090922 4.884415 4.018090 16 H 4.488149 5.339409 4.375214 5.140114 3.860907 11 12 13 14 15 11 C 0.000000 12 H 1.082297 0.000000 13 H 1.081340 1.805089 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.124336 2.517049 3.100107 1.082297 0.000000 16 H 2.125932 3.100107 2.523717 1.081340 1.805089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000365 2.2802406 1.6761429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7772998332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691198343E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 0.000198504 -0.000013524 -0.000056487 2 1 0.000017630 -0.000001057 -0.000002548 3 1 0.000009053 0.000002170 -0.000023283 4 6 0.000368040 0.000010139 0.000079573 5 1 0.000039767 -0.000002393 0.000024872 6 6 0.000367826 -0.000010347 0.000079355 7 1 0.000039737 0.000002336 0.000024749 8 6 0.000198652 0.000013314 -0.000056369 9 1 0.000017620 0.000001035 -0.000002569 10 1 0.000009074 -0.000002154 -0.000023160 11 6 -0.000540922 -0.000126241 -0.000018282 12 1 -0.000081364 0.000084164 0.000195216 13 1 -0.000010654 0.000084771 -0.000198983 14 6 -0.000540798 0.000126651 -0.000018366 15 1 -0.000081436 -0.000084018 0.000195241 16 1 -0.000010727 -0.000084847 -0.000198957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540922 RMS 0.000157493 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 = 0.169731356 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36071 # 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 0.798275 1.505044 0.658166 2 1 0 0.823210 2.584255 0.625314 3 1 0 0.225892 1.117064 1.489297 4 6 0 1.411309 0.733613 -0.243338 5 1 0 1.973571 1.184191 -1.067071 6 6 0 1.410715 -0.734616 -0.243442 7 1 0 1.972469 -1.185532 -1.067337 8 6 0 0.797220 -1.505679 0.658064 9 1 0 0.821281 -2.584905 0.625058 10 1 0 0.225304 -1.117354 1.489354 11 6 0 -2.109182 -0.662969 -0.430338 12 1 0 -1.584678 -1.258025 -1.166957 13 1 0 -2.626549 -1.260697 0.307672 14 6 0 -2.108582 0.664535 -0.430608 15 1 0 -1.583539 1.258817 -1.167468 16 1 0 -2.625407 1.263032 0.307160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804413 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112040 2.479451 3.097403 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 H 3.405186 4.289191 3.858608 2.162636 2.369724 8 C 3.010724 4.090148 2.810008 2.490795 3.405186 9 H 4.090148 5.169161 3.847853 3.480633 4.289191 10 H 2.810008 3.847853 2.234419 2.799091 3.858609 11 C 3.786612 4.500866 3.508003 3.792001 4.526180 12 H 4.079717 4.875785 3.996861 3.714248 4.316890 13 H 4.416061 5.175461 3.896974 4.537090 5.387811 14 C 3.215851 3.660014 3.056237 3.525546 4.164025 15 H 3.011080 3.280746 3.217535 3.177888 3.559309 16 H 3.450126 3.706726 3.090090 4.108334 4.800555 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.127274 2.479451 1.079999 0.000000 10 H 2.134074 3.097403 1.081170 1.804412 0.000000 11 C 3.525584 4.163979 3.215891 3.659961 3.056388 12 H 3.177927 3.559280 3.010892 3.280330 3.217423 13 H 4.108527 4.800757 3.450360 3.706992 3.090305 14 C 3.791847 4.525831 3.786650 4.500821 3.508334 15 H 3.713914 4.316256 4.079585 4.875501 3.997100 16 H 4.536964 5.387501 4.416250 5.175648 3.897483 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.081484 1.805556 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.124364 2.516842 3.100300 1.082499 0.000000 16 H 2.125998 3.100300 2.523730 1.081484 1.805556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082561 2.2479471 1.6572727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5849019595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000277 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828610922E-01 A.U. after 11 cycles NFock= 10 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=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000160733 -0.000018718 -0.000077427 2 1 0.000014057 -0.000001368 -0.000004030 3 1 0.000007199 0.000002941 -0.000029066 4 6 0.000337715 0.000015080 0.000079334 5 1 0.000035928 -0.000003297 0.000028784 6 6 0.000337446 -0.000015229 0.000079044 7 1 0.000035899 0.000003226 0.000028605 8 6 0.000160911 0.000018507 -0.000077258 9 1 0.000014040 0.000001345 -0.000004061 10 1 0.000007216 -0.000002910 -0.000028885 11 6 -0.000474949 -0.000171922 0.000003261 12 1 -0.000117049 0.000114926 0.000254535 13 1 0.000036447 0.000116063 -0.000255307 14 6 -0.000474789 0.000172284 0.000003167 15 1 -0.000117151 -0.000114721 0.000254574 16 1 0.000036346 -0.000116207 -0.000255269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474949 RMS 0.000155818 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 = 0.248481979 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62184 # 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 0.803376 1.505005 0.655559 2 1 0 0.828912 2.584229 0.623213 3 1 0 0.223888 1.117032 1.481808 4 6 0 1.423731 0.733611 -0.240938 5 1 0 1.992991 1.184185 -1.059873 6 6 0 1.423123 -0.734623 -0.241052 7 1 0 1.991836 -1.185541 -1.060178 8 6 0 0.802329 -1.505644 0.655463 9 1 0 0.826971 -2.584883 0.622946 10 1 0 0.223349 -1.117321 1.481902 11 6 0 -2.125836 -0.662955 -0.429990 12 1 0 -1.571035 -1.257899 -1.144494 13 1 0 -2.673618 -1.260697 0.285948 14 6 0 -2.125236 0.664533 -0.430261 15 1 0 -1.569896 1.258684 -1.145007 16 1 0 -2.672475 1.263064 0.285433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081210 1.804413 0.000000 4 C 1.335514 2.127288 2.134125 0.000000 5 H 2.112065 2.479512 3.097479 1.094409 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 H 3.405177 4.289215 3.858650 2.162647 2.369727 8 C 3.010649 4.090086 2.809959 2.490770 3.405177 9 H 4.090086 5.169112 3.847795 3.480635 4.289214 10 H 2.809958 3.847795 2.234353 2.799114 3.858650 11 C 3.802466 4.514862 3.513478 3.819105 4.557787 12 H 4.063454 4.862765 3.969825 3.708255 4.321253 13 H 4.458161 5.211998 3.934364 4.587280 5.437456 14 C 3.234526 3.677231 3.062539 3.554684 4.198362 15 H 2.989169 3.261587 3.184004 3.170938 3.564683 16 H 3.503865 3.757564 3.137126 4.163687 4.856197 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.127288 2.479511 1.080010 0.000000 10 H 2.134124 3.097478 1.081210 1.804412 0.000000 11 C 3.554708 4.198269 3.234577 3.677167 3.062752 12 H 3.170964 3.564603 2.988993 3.261160 3.183949 13 H 4.163865 4.856353 3.504104 3.757813 3.137400 14 C 3.818938 4.557395 3.802512 4.514806 3.513861 15 H 3.707907 4.320575 4.063330 4.862473 3.970110 16 H 4.587141 5.437107 4.458355 5.212172 3.934916 11 12 13 14 15 11 C 0.000000 12 H 1.082719 0.000000 13 H 1.081632 1.806062 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.124386 2.516584 3.100502 1.082719 0.000000 16 H 2.126074 3.100503 2.523761 1.081632 1.806062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178853 2.2184164 1.6395984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4136519084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013871777E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 0.000133251 -0.000023533 -0.000093945 2 1 0.000011390 -0.000001647 -0.000005155 3 1 0.000006405 0.000003595 -0.000033780 4 6 0.000312667 0.000019577 0.000079661 5 1 0.000032313 -0.000004104 0.000032196 6 6 0.000312330 -0.000019638 0.000079261 7 1 0.000032308 0.000004008 0.000031929 8 6 0.000133463 0.000023286 -0.000093704 9 1 0.000011375 0.000001620 -0.000005196 10 1 0.000006393 -0.000003540 -0.000033510 11 6 -0.000424043 -0.000219254 0.000019928 12 1 -0.000161839 0.000146760 0.000311537 13 1 0.000089966 0.000148514 -0.000310341 14 6 -0.000423847 0.000219579 0.000019822 15 1 -0.000161969 -0.000146488 0.000311587 16 1 0.000089837 -0.000148733 -0.000310290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424043 RMS 0.000162588 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 = 0.333336825 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88301 # 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 0.807700 1.504978 0.652456 2 1 0 0.833819 2.584215 0.620601 3 1 0 0.220705 1.117022 1.473452 4 6 0 1.435913 0.733609 -0.238559 5 1 0 2.012621 1.184176 -1.052292 6 6 0 1.435288 -0.734630 -0.238687 7 1 0 2.011398 -1.185547 -1.052649 8 6 0 0.806665 -1.505620 0.652367 9 1 0 0.831863 -2.584873 0.620322 10 1 0 0.220228 -1.117309 1.473593 11 6 0 -2.141493 -0.662941 -0.429122 12 1 0 -1.554685 -1.257751 -1.118040 13 1 0 -2.721401 -1.260704 0.261238 14 6 0 -2.140892 0.664532 -0.429394 15 1 0 -1.553546 1.258528 -1.118554 16 1 0 -2.720259 1.263103 0.260721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081253 1.804417 0.000000 4 C 1.335504 2.127303 2.134179 0.000000 5 H 2.112088 2.479567 3.097556 1.094424 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 H 3.405172 4.289238 3.858704 2.162657 2.369723 8 C 3.010598 4.090049 2.809943 2.490753 3.405172 9 H 4.090049 5.169089 3.847775 3.480643 4.289238 10 H 2.809942 3.847775 2.234331 2.799152 3.858704 11 C 3.816730 4.527519 3.516822 3.845062 4.588773 12 H 4.043290 4.846496 3.937942 3.699010 4.323540 13 H 4.500735 5.249014 3.972284 4.637925 5.487601 14 C 3.251299 3.692774 3.066384 3.582558 4.231985 15 H 2.961874 3.237533 3.144278 3.160189 3.567557 16 H 3.557873 3.808717 3.184545 4.219409 4.912269 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.127303 2.479567 1.080023 0.000000 10 H 2.134178 3.097555 1.081252 1.804415 0.000000 11 C 3.582564 4.231832 3.251363 3.692696 3.066676 12 H 3.160199 3.567413 2.961715 3.237093 3.144297 13 H 4.219567 4.912366 3.558120 3.808944 3.184895 14 C 3.844878 4.588328 3.816786 4.527451 3.517272 15 H 3.698645 4.322808 4.043176 4.846195 3.938287 16 H 4.637771 5.487204 4.500933 5.249172 3.972893 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806555 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.124392 2.516279 3.100685 1.082935 0.000000 16 H 2.126147 3.100685 2.523807 1.081763 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287049 2.1913347 1.6230246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616265349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229332737E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-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 0.000114496 -0.000027091 -0.000105212 2 1 0.000009528 -0.000001832 -0.000005929 3 1 0.000006227 0.000004027 -0.000036828 4 6 0.000292058 0.000022924 0.000079709 5 1 0.000029166 -0.000004680 0.000034524 6 6 0.000291647 -0.000022903 0.000079187 7 1 0.000029175 0.000004559 0.000034168 8 6 0.000114751 0.000026802 -0.000104887 9 1 0.000009509 0.000001801 -0.000005981 10 1 0.000006196 -0.000003951 -0.000036470 11 6 -0.000385963 -0.000261218 0.000031763 12 1 -0.000209914 0.000174899 0.000356594 13 1 0.000144541 0.000177382 -0.000354498 14 6 -0.000385735 0.000261515 0.000031643 15 1 -0.000210069 -0.000174562 0.000356653 16 1 0.000144387 -0.000177671 -0.000354436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385963 RMS 0.000173028 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 = 0.420356688 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 0.807650 1.504976 0.652509 2 1 0 0.833741 2.584214 0.620641 3 1 0 0.220989 1.117020 1.473694 4 6 0 1.435547 0.733610 -0.238685 5 1 0 2.011946 1.184179 -1.052585 6 6 0 1.434922 -0.734631 -0.238812 7 1 0 2.010726 -1.185549 -1.052941 8 6 0 0.806614 -1.505618 0.652420 9 1 0 0.831785 -2.584872 0.620363 10 1 0 0.220510 -1.117306 1.473834 11 6 0 -2.141102 -0.662942 -0.429059 12 1 0 -1.553334 -1.257730 -1.115977 13 1 0 -2.721974 -1.260695 0.259288 14 6 0 -2.140501 0.664533 -0.429330 15 1 0 -1.552195 1.258507 -1.116491 16 1 0 -2.720832 1.263094 0.258772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804389 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097438 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 H 3.405125 4.289206 3.858609 2.162641 2.369728 8 C 3.010594 4.090045 2.809925 2.490735 3.405124 9 H 4.090045 5.169086 3.847759 3.480634 4.289205 10 H 2.809924 3.847758 2.234326 2.799093 3.858610 11 C 3.816385 4.527205 3.516846 3.844348 4.587859 12 H 4.041575 4.845049 3.936248 3.697091 4.321823 13 H 4.501312 5.249478 3.973581 4.637910 5.487114 14 C 3.250895 3.692389 3.066412 3.581792 4.230993 15 H 2.959557 3.235401 3.142174 3.157952 3.565489 16 H 3.558612 3.809370 3.186170 4.219395 4.911728 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.127286 2.479506 1.080024 0.000000 10 H 2.134102 3.097438 1.081215 1.804389 0.000000 11 C 3.581799 4.230842 3.250958 3.692311 3.066702 12 H 3.157962 3.565348 2.959397 3.234962 3.142191 13 H 4.219554 4.911827 3.558859 3.809597 3.186518 14 C 3.844166 4.587415 3.816441 4.527138 3.517294 15 H 3.696727 4.321093 4.041461 4.844748 3.936592 16 H 4.637756 5.486718 4.501510 5.249636 3.974188 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804739 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.123992 2.516237 3.099602 1.082174 0.000000 16 H 2.125749 3.099602 2.523789 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289109 2.1921119 1.6234203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2729388889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214474238E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103744 -0.000000574 -0.000083842 2 1 0.000009915 -0.000000017 -0.000006020 3 1 -0.000007404 0.000000023 -0.000018520 4 6 0.000306714 0.000000011 0.000059740 5 1 0.000041821 -0.000000036 0.000016440 6 6 0.000306220 -0.000000244 0.000059352 7 1 0.000041658 0.000000004 0.000016312 8 6 0.000104050 0.000000494 -0.000083617 9 1 0.000009879 0.000000009 -0.000006050 10 1 -0.000007253 -0.000000017 -0.000018402 11 6 -0.000389035 -0.000000172 0.000027730 12 1 0.000037602 0.000000763 0.000063650 13 1 -0.000103237 0.000000392 -0.000059061 14 6 -0.000389038 0.000000469 0.000027706 15 1 0.000037601 -0.000000779 0.000063647 16 1 -0.000103238 -0.000000327 -0.000059065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389038 RMS 0.000109838 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 = 0.0007624765 Magnitude of analytic gradient = 0.0007609769 Magnitude of difference = 0.0000048530 Angle between gradients (degrees)= 0.3472 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 = 0.693218777 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14423 # 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 0.811523 1.504962 0.649029 2 1 0 0.838198 2.584214 0.617641 3 1 0 0.216884 1.117036 1.464576 4 6 0 1.447841 0.733608 -0.236216 5 1 0 2.032180 1.184165 -1.044513 6 6 0 1.447194 -0.734638 -0.236362 7 1 0 2.030869 -1.185551 -1.044938 8 6 0 0.810502 -1.505607 0.648950 9 1 0 0.836222 -2.584875 0.617347 10 1 0 0.216489 -1.117319 1.464780 11 6 0 -2.156408 -0.662928 -0.427894 12 1 0 -1.537132 -1.257586 -1.088198 13 1 0 -2.768917 -1.260719 0.233812 14 6 0 -2.155807 0.664530 -0.428167 15 1 0 -1.535994 1.258357 -1.088715 16 1 0 -2.767776 1.263147 0.233294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081295 1.804422 0.000000 4 C 1.335495 2.127318 2.134236 0.000000 5 H 2.112107 2.479614 3.097633 1.094439 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162666 7 H 3.405171 4.289261 3.858770 2.162665 2.369716 8 C 3.010569 4.090034 2.809961 2.490743 3.405171 9 H 4.090034 5.169089 3.847794 3.480657 4.289261 10 H 2.809960 3.847792 2.234355 2.799204 3.858771 11 C 3.829899 4.539244 3.518839 3.870099 4.619117 12 H 4.020674 4.828199 3.902827 3.687925 4.324818 13 H 4.543232 5.286030 4.010425 4.688211 5.537338 14 C 3.266761 3.707150 3.068697 3.609418 4.264873 15 H 2.931110 3.210348 3.100298 3.147283 3.569219 16 H 3.611467 3.859531 3.231965 4.274608 4.967756 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335495 2.112106 0.000000 9 H 2.127318 2.479613 1.080037 0.000000 10 H 2.134235 3.097631 1.081294 1.804420 0.000000 11 C 3.609400 4.264641 3.266841 3.707053 3.069092 12 H 3.147269 3.568991 2.930970 3.209889 3.100413 13 H 4.274742 4.967777 3.611724 3.859730 3.232413 14 C 3.869894 4.618600 3.829969 4.539160 3.519379 15 H 3.687539 4.324016 4.020574 4.827886 3.903251 16 H 4.688037 5.536876 4.543439 5.286168 4.011111 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806936 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.124367 2.515944 3.100794 1.083107 0.000000 16 H 2.126196 3.100794 2.523867 1.081840 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404055 2.1660970 1.6072981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244464498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466141623E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103372 -0.000029357 -0.000110845 2 1 0.000008364 -0.000001936 -0.000006343 3 1 0.000006600 0.000004250 -0.000038170 4 6 0.000274484 0.000025134 0.000079204 5 1 0.000026344 -0.000005028 0.000035689 6 6 0.000273984 -0.000025008 0.000078523 7 1 0.000026377 0.000004873 0.000035216 8 6 0.000103676 0.000028998 -0.000110417 9 1 0.000008342 0.000001898 -0.000006411 10 1 0.000006536 -0.000004147 -0.000037695 11 6 -0.000358460 -0.000285297 0.000038592 12 1 -0.000247221 0.000190760 0.000374829 13 1 0.000186691 0.000194051 -0.000372791 14 6 -0.000358227 0.000285574 0.000038462 15 1 -0.000247388 -0.000190373 0.000374885 16 1 0.000186526 -0.000194394 -0.000372729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374885 RMS 0.000179154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462362628 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 0.811479 1.504960 0.649105 2 1 0 0.838122 2.584212 0.617702 3 1 0 0.217250 1.117033 1.464898 4 6 0 1.447400 0.733609 -0.236375 5 1 0 2.031357 1.184168 -1.044892 6 6 0 1.446753 -0.734639 -0.236520 7 1 0 2.030050 -1.185553 -1.045316 8 6 0 0.810457 -1.505604 0.649026 9 1 0 0.836147 -2.584874 0.617408 10 1 0 0.216852 -1.117317 1.465100 11 6 0 -2.155954 -0.662929 -0.427822 12 1 0 -1.535739 -1.257563 -1.085901 13 1 0 -2.769410 -1.260708 0.231637 14 6 0 -2.155353 0.664531 -0.428095 15 1 0 -1.534601 1.258334 -1.086417 16 1 0 -2.768268 1.263136 0.231118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081255 1.804394 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112022 2.479547 3.097505 1.094399 0.000000 6 C 2.490724 3.480647 2.799141 1.468248 2.162648 7 H 3.405119 4.289225 3.858668 2.162648 2.369722 8 C 3.010564 4.090030 2.809941 2.490724 3.405118 9 H 4.090031 5.169086 3.847777 3.480647 4.289224 10 H 2.809940 3.847776 2.234350 2.799141 3.858669 11 C 3.829513 4.538892 3.518914 3.869254 4.618020 12 H 4.018857 4.826668 3.901058 3.685862 4.322951 13 H 4.543783 5.286468 4.011824 4.688051 5.536633 14 C 3.266309 3.706719 3.068783 3.608512 4.263684 15 H 2.928644 3.208082 3.098089 3.144874 3.566971 16 H 3.612172 3.860148 3.233710 4.274436 4.966975 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.127299 2.479547 1.080038 0.000000 10 H 2.134154 3.097504 1.081255 1.804392 0.000000 11 C 3.608495 4.263456 3.266389 3.706622 3.069174 12 H 3.144862 3.566747 2.928503 3.207625 3.098201 13 H 4.274571 4.966998 3.612428 3.860347 3.234154 14 C 3.869050 4.617507 3.829583 4.538809 3.519450 15 H 3.685477 4.322153 4.018758 4.826356 3.901480 16 H 4.687878 5.536174 4.543990 5.286607 4.012507 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804954 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.123930 2.515898 3.099612 1.082277 0.000000 16 H 2.125761 3.099612 2.523844 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405874 2.1669786 1.6077578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370405100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448638331E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091196 -0.000000331 -0.000087032 2 1 0.000008755 0.000000005 -0.000006378 3 1 -0.000007985 0.000000077 -0.000018697 4 6 0.000291014 0.000000060 0.000057338 5 1 0.000040141 -0.000000044 0.000016237 6 6 0.000290396 -0.000000282 0.000056846 7 1 0.000039936 0.000000013 0.000016073 8 6 0.000091577 0.000000260 -0.000086743 9 1 0.000008708 -0.000000012 -0.000006417 10 1 -0.000007796 -0.000000071 -0.000018547 11 6 -0.000361858 -0.000000378 0.000033296 12 1 0.000037655 0.000000920 0.000068712 13 1 -0.000098759 0.000000532 -0.000063326 14 6 -0.000361870 0.000000657 0.000033263 15 1 0.000037651 -0.000000933 0.000068707 16 1 -0.000098762 -0.000000472 -0.000063332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361870 RMS 0.000103686 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 = 0.0007205677 Magnitude of analytic gradient = 0.0007183562 Magnitude of difference = 0.0000063938 Angle between gradients (degrees)= 0.4778 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766015719 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 9.40548 # 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 0.815120 1.504955 0.645452 2 1 0 0.842314 2.584222 0.614500 3 1 0 0.212922 1.117071 1.455508 4 6 0 1.459552 0.733607 -0.233894 5 1 0 2.051489 1.184153 -1.036668 6 6 0 1.458876 -0.734647 -0.234062 7 1 0 2.050064 -1.185554 -1.037184 8 6 0 0.814116 -1.505603 0.645387 9 1 0 0.840313 -2.584887 0.614185 10 1 0 0.212631 -1.117351 1.455794 11 6 0 -2.170894 -0.662916 -0.426493 12 1 0 -1.519636 -1.257413 -1.055704 13 1 0 -2.815540 -1.260736 0.204021 14 6 0 -2.170294 0.664529 -0.426767 15 1 0 -1.518500 1.258177 -1.056224 16 1 0 -2.814400 1.263193 0.203498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081336 1.804428 0.000000 4 C 1.335485 2.127330 2.134294 0.000000 5 H 2.112120 2.479648 3.097705 1.094453 0.000000 6 C 2.490740 3.480675 2.799270 1.468254 2.162674 7 H 3.405171 4.289281 3.858846 2.162674 2.369708 8 C 3.010558 4.090039 2.810009 2.490740 3.405171 9 H 4.090039 5.169110 3.847849 3.480675 4.289281 10 H 2.810007 3.847847 2.234423 2.799269 3.858846 11 C 3.842527 4.550494 3.520349 3.894549 4.648924 12 H 3.996961 4.809007 3.866021 3.676288 4.326031 13 H 4.585368 5.322790 4.048675 4.737677 5.586122 14 C 3.281565 3.720923 3.070419 3.635623 4.297143 15 H 2.898687 3.181691 3.053937 3.133719 3.570810 16 H 3.664313 3.909680 3.279261 4.328792 5.022065 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112119 0.000000 9 H 2.127330 2.479647 1.080053 0.000000 10 H 2.134293 3.097702 1.081334 1.804426 0.000000 11 C 3.635575 4.296810 3.281666 3.720800 3.070946 12 H 3.133674 3.570471 2.898570 3.181207 3.054176 13 H 4.328893 5.021986 3.664583 3.909843 3.279835 14 C 3.894317 4.648316 3.842615 4.550389 3.521004 15 H 3.675876 4.325140 3.996881 4.808681 3.866548 16 H 4.737479 5.585576 4.585589 5.322904 4.049463 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807286 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.124330 2.515590 3.100880 1.083268 0.000000 16 H 2.126237 3.100880 2.523929 1.081899 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526543 2.1420364 1.5921235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965766140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726510935E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 0.000098561 -0.000029622 -0.000109996 2 1 0.000007810 -0.000001903 -0.000006371 3 1 0.000007154 0.000004183 -0.000037330 4 6 0.000259143 0.000025573 0.000077333 5 1 0.000024049 -0.000005039 0.000035206 6 6 0.000258534 -0.000025332 0.000076460 7 1 0.000024104 0.000004846 0.000034596 8 6 0.000098919 0.000029177 -0.000109449 9 1 0.000007785 0.000001857 -0.000006458 10 1 0.000007059 -0.000004050 -0.000036723 11 6 -0.000339533 -0.000303115 0.000040382 12 1 -0.000283871 0.000202355 0.000380832 13 1 0.000226908 0.000206620 -0.000379820 14 6 -0.000339317 0.000303378 0.000040231 15 1 -0.000284040 -0.000201914 0.000380872 16 1 0.000226737 -0.000207017 -0.000379765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380872 RMS 0.000184094 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 = 0.511942362 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 0.815080 1.504953 0.645552 2 1 0 0.842239 2.584221 0.614580 3 1 0 0.213353 1.117070 1.455905 4 6 0 1.459051 0.733608 -0.234081 5 1 0 2.050547 1.184156 -1.037124 6 6 0 1.458376 -0.734647 -0.234248 7 1 0 2.049127 -1.185556 -1.037637 8 6 0 0.814075 -1.505601 0.645486 9 1 0 0.840239 -2.584886 0.614265 10 1 0 0.213057 -1.117350 1.456189 11 6 0 -2.170386 -0.662916 -0.426417 12 1 0 -1.518222 -1.257390 -1.053189 13 1 0 -2.815954 -1.260724 0.201623 14 6 0 -2.169786 0.664530 -0.426692 15 1 0 -1.517086 1.258155 -1.053709 16 1 0 -2.814814 1.263180 0.201100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081296 1.804400 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479580 3.097576 1.094413 0.000000 6 C 2.490721 3.480664 2.799207 1.468256 2.162657 7 H 3.405119 4.289245 3.858744 2.162657 2.369713 8 C 3.010554 4.090036 2.809991 2.490720 3.405118 9 H 4.090037 5.169108 3.847834 3.480664 4.289244 10 H 2.809989 3.847832 2.234420 2.799207 3.858745 11 C 3.842106 4.550109 3.520468 3.893595 4.647678 12 H 3.995067 4.807412 3.864190 3.674121 4.324063 13 H 4.585896 5.323205 4.050163 4.737389 5.585227 14 C 3.281074 3.720452 3.070556 3.634601 4.295795 15 H 2.896100 3.179317 3.051637 3.131186 3.568439 16 H 3.664986 3.910263 3.281109 4.328481 5.021074 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.127311 2.479580 1.080054 0.000000 10 H 2.134211 3.097576 1.081295 1.804399 0.000000 11 C 3.634554 4.295467 3.281173 3.720330 3.071077 12 H 3.131143 3.568106 2.895982 3.178834 3.051871 13 H 4.328583 5.020999 3.665254 3.910425 3.281676 14 C 3.893365 4.647075 3.842194 4.550005 3.521119 15 H 3.673710 4.323177 3.994987 4.807087 3.864713 16 H 4.737192 5.584685 4.586116 5.323319 4.050947 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.123867 2.515545 3.099624 1.082386 0.000000 16 H 2.125773 3.099623 2.523904 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528082 2.1429976 1.5926335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101406128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706942254E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086176 -0.000000136 -0.000085192 2 1 0.000008208 0.000000024 -0.000006338 3 1 -0.000007445 0.000000127 -0.000018079 4 6 0.000276377 0.000000109 0.000055159 5 1 0.000038056 -0.000000050 0.000015681 6 6 0.000275606 -0.000000319 0.000054534 7 1 0.000037803 0.000000020 0.000015474 8 6 0.000086647 0.000000065 -0.000084832 9 1 0.000008150 -0.000000030 -0.000006387 10 1 -0.000007212 -0.000000122 -0.000017891 11 6 -0.000343151 -0.000000617 0.000033683 12 1 0.000034317 0.000001074 0.000071063 13 1 -0.000092324 0.000000706 -0.000065770 14 6 -0.000343186 0.000000884 0.000033623 15 1 0.000034309 -0.000001083 0.000071053 16 1 -0.000092330 -0.000000652 -0.000065780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343186 RMS 0.000098746 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 = 0.0006870293 Magnitude of analytic gradient = 0.0006841295 Magnitude of difference = 0.0000079513 Angle between gradients (degrees)= 0.6187 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 = 0.822251222 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66671 # 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 0.818805 1.504956 0.641903 2 1 0 0.846475 2.584239 0.611343 3 1 0 0.209317 1.117128 1.446566 4 6 0 1.471158 0.733608 -0.231567 5 1 0 2.070473 1.184142 -1.028873 6 6 0 1.470444 -0.734656 -0.231766 7 1 0 2.068900 -1.185557 -1.029508 8 6 0 0.817824 -1.505607 0.641855 9 1 0 0.844441 -2.584908 0.610999 10 1 0 0.209162 -1.117406 1.446960 11 6 0 -2.185365 -0.662903 -0.425115 12 1 0 -1.503623 -1.257241 -1.021531 13 1 0 -2.860677 -1.260753 0.172433 14 6 0 -2.184768 0.664528 -0.425393 15 1 0 -1.502493 1.258002 -1.022058 16 1 0 -2.859542 1.263236 0.171903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081373 1.804434 0.000000 4 C 1.335475 2.127337 2.134352 0.000000 5 H 2.112129 2.479668 3.097772 1.094466 0.000000 6 C 2.490742 3.480695 2.799347 1.468264 2.162684 7 H 3.405174 4.289298 3.858931 2.162683 2.369699 8 C 3.010563 4.090060 2.810085 2.490741 3.405174 9 H 4.090061 5.169147 3.847937 3.480695 4.289297 10 H 2.810083 3.847934 2.234534 2.799346 3.858931 11 C 3.855279 4.561823 3.522244 3.918911 4.678489 12 H 3.973716 4.790220 3.829268 3.665630 4.328345 13 H 4.626893 5.359066 4.086881 4.785968 5.633550 14 C 3.296497 3.734776 3.072575 3.661712 4.329118 15 H 2.866737 3.153499 3.007365 3.121292 3.573735 16 H 3.716123 3.958879 3.326260 4.381582 5.074758 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335474 2.112127 0.000000 9 H 2.127337 2.479667 1.080070 0.000000 10 H 2.134350 3.097768 1.081371 1.804431 0.000000 11 C 3.661622 4.328652 3.296622 3.734616 3.073271 12 H 3.121202 3.573252 2.866646 3.152976 3.007762 13 H 4.381640 5.074549 3.716407 3.958993 3.326993 14 C 3.918645 4.677762 3.855394 4.561693 3.523052 15 H 3.665188 4.327341 3.973665 4.789878 3.829931 16 H 4.785739 5.632896 4.627133 5.359151 4.087807 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.124272 2.515243 3.100903 1.083384 0.000000 16 H 2.126254 3.100903 2.523988 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650814 2.1183591 1.5771289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714335726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016640131E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-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=9.19D-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 0.000098889 -0.000028446 -0.000103129 2 1 0.000007742 -0.000001793 -0.000006022 3 1 0.000007961 0.000003906 -0.000034759 4 6 0.000244452 0.000024707 0.000074173 5 1 0.000021959 -0.000004804 0.000033378 6 6 0.000243709 -0.000024333 0.000073066 7 1 0.000022039 0.000004567 0.000032607 8 6 0.000099309 0.000027896 -0.000102449 9 1 0.000007711 0.000001738 -0.000006133 10 1 0.000007831 -0.000003739 -0.000034000 11 6 -0.000326578 -0.000305499 0.000037244 12 1 -0.000307190 0.000203482 0.000365867 13 1 0.000253041 0.000208672 -0.000366402 14 6 -0.000326430 0.000305754 0.000037066 15 1 -0.000307336 -0.000202984 0.000365869 16 1 0.000252889 -0.000209122 -0.000366375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366402 RMS 0.000182867 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 = 0.553146485 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 0.818763 1.504955 0.642014 2 1 0 0.846396 2.584239 0.611430 3 1 0 0.209783 1.117128 1.447012 4 6 0 1.470619 0.733609 -0.231776 5 1 0 2.069460 1.184145 -1.029384 6 6 0 1.469907 -0.734657 -0.231974 7 1 0 2.067895 -1.185559 -1.030015 8 6 0 0.817781 -1.505605 0.641966 9 1 0 0.844363 -2.584908 0.611087 10 1 0 0.209621 -1.117406 1.447403 11 6 0 -2.184820 -0.662904 -0.425030 12 1 0 -1.502195 -1.257221 -1.018838 13 1 0 -2.861038 -1.260739 0.169864 14 6 0 -2.184223 0.664528 -0.425308 15 1 0 -1.501064 1.257982 -1.019366 16 1 0 -2.859903 1.263221 0.169334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081336 1.804408 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479601 3.097649 1.094428 0.000000 6 C 2.490723 3.480685 2.799288 1.468265 2.162667 7 H 3.405125 4.289263 3.858835 2.162667 2.369704 8 C 3.010560 4.090059 2.810070 2.490723 3.405124 9 H 4.090060 5.169148 3.847926 3.480685 4.289262 10 H 2.810068 3.847923 2.234534 2.799288 3.858836 11 C 3.854829 4.561410 3.522383 3.917885 4.677150 12 H 3.971762 4.788577 3.827377 3.663398 4.326326 13 H 4.627410 5.359469 4.088435 4.785602 5.632536 14 C 3.295970 3.734269 3.072734 3.660614 4.327670 15 H 2.864049 3.151035 3.004972 3.118680 3.571302 16 H 3.716779 3.959443 3.328179 4.381186 5.073637 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.127319 2.479601 1.080071 0.000000 10 H 2.134273 3.097648 1.081335 1.804407 0.000000 11 C 3.660525 4.327212 3.296094 3.734112 3.073422 12 H 3.118592 3.570827 2.863957 3.150515 3.005362 13 H 4.381246 5.073435 3.717061 3.959558 3.328903 14 C 3.917621 4.676430 3.854942 4.561281 3.523184 15 H 3.662958 4.325330 3.971710 4.788237 3.828036 16 H 4.785375 5.631887 4.627649 5.359555 4.089354 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123807 2.125785 0.000000 15 H 2.123808 2.515203 3.099638 1.082496 0.000000 16 H 2.125785 3.099637 2.523961 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652119 2.1193679 1.5776703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854671054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996916412E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087198 -0.000000001 -0.000078452 2 1 0.000008151 0.000000035 -0.000005906 3 1 -0.000005941 0.000000164 -0.000016668 4 6 0.000261491 0.000000145 0.000052807 5 1 0.000035480 -0.000000051 0.000014719 6 6 0.000260534 -0.000000342 0.000052015 7 1 0.000035166 0.000000023 0.000014458 8 6 0.000087773 -0.000000077 -0.000078015 9 1 0.000008079 -0.000000042 -0.000005969 10 1 -0.000005655 -0.000000161 -0.000016433 11 6 -0.000330217 -0.000000871 0.000029373 12 1 0.000028187 0.000001199 0.000070073 13 1 -0.000084055 0.000000889 -0.000065645 14 6 -0.000330293 0.000001132 0.000029254 15 1 0.000028171 -0.000001201 0.000070053 16 1 -0.000084067 -0.000000843 -0.000065664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330293 RMS 0.000094324 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 = 0.0006568272 Magnitude of analytic gradient = 0.0006534971 Magnitude of difference = 0.0000090795 Angle between gradients (degrees)= 0.7387 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 = 0.856167904 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92787 # 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 0.822869 1.504962 0.638549 2 1 0 0.850964 2.584262 0.608331 3 1 0 0.206540 1.117201 1.438060 4 6 0 1.482749 0.733609 -0.229227 5 1 0 2.089043 1.184132 -1.021262 6 6 0 1.481986 -0.734666 -0.229467 7 1 0 2.087276 -1.185561 -1.022056 8 6 0 0.821917 -1.505616 0.638523 9 1 0 0.848886 -2.584935 0.607948 10 1 0 0.206561 -1.117478 1.438597 11 6 0 -2.200195 -0.662890 -0.423934 12 1 0 -1.490182 -1.257082 -0.986690 13 1 0 -2.903985 -1.260764 0.139719 14 6 0 -2.199603 0.664527 -0.424219 15 1 0 -1.489062 1.257843 -0.987233 16 1 0 -2.902860 1.263272 0.139175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081406 1.804439 0.000000 4 C 1.335463 2.127339 2.134409 0.000000 5 H 2.112132 2.479672 3.097832 1.094479 0.000000 6 C 2.490746 3.480714 2.799432 1.468275 2.162694 7 H 3.405179 4.289311 3.859022 2.162693 2.369694 8 C 3.010578 4.090092 2.810181 2.490746 3.405179 9 H 4.090093 5.169197 3.848052 3.480715 4.289310 10 H 2.810178 3.848048 2.234680 2.799431 3.859023 11 C 3.868768 4.573744 3.525354 3.943628 4.708063 12 H 3.952277 4.772942 3.794140 3.657174 4.332618 13 H 4.667709 5.394763 4.125018 4.832917 5.679413 14 C 3.312271 3.749333 3.076121 3.688158 4.361070 15 H 2.837121 3.127448 2.962582 3.111440 3.579026 16 H 3.766808 4.007033 3.372952 4.432813 5.125619 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335463 2.112129 0.000000 9 H 2.127339 2.479671 1.080088 0.000000 10 H 2.134406 3.097828 1.081403 1.804435 0.000000 11 C 3.688011 4.360429 3.312425 3.749123 3.077035 12 H 3.111284 3.578348 2.837056 3.126867 2.963181 13 H 4.432812 5.125238 3.767109 4.007082 3.373887 14 C 3.943319 4.707182 3.868917 4.573581 3.526365 15 H 3.656696 4.331469 3.952266 4.772582 3.794988 16 H 4.832651 5.678617 4.667981 5.394815 4.126132 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081887 1.807664 0.000000 14 C 1.327417 2.124201 2.126247 0.000000 15 H 2.124201 2.514925 3.100872 1.083456 0.000000 16 H 2.126247 3.100873 2.524036 1.081887 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773012 2.0943957 1.5620031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428424293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346464295E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102334 -0.000025888 -0.000091007 2 1 0.000007998 -0.000001613 -0.000005338 3 1 0.000008753 0.000003441 -0.000030707 4 6 0.000229439 0.000022559 0.000069408 5 1 0.000020073 -0.000004339 0.000030267 6 6 0.000228524 -0.000022030 0.000068012 7 1 0.000020183 0.000004049 0.000029301 8 6 0.000102828 0.000025206 -0.000090175 9 1 0.000007958 0.000001549 -0.000005480 10 1 0.000008584 -0.000003238 -0.000029769 11 6 -0.000316563 -0.000294754 0.000030007 12 1 -0.000316172 0.000195823 0.000335138 13 1 0.000264487 0.000201651 -0.000337240 14 6 -0.000316547 0.000295004 0.000029783 15 1 -0.000316263 -0.000195252 0.000335071 16 1 0.000264383 -0.000202167 -0.000337268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337268 RMS 0.000175885 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 = 0.580072251 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 0.822819 1.504961 0.638658 2 1 0 0.850876 2.584263 0.608411 3 1 0 0.206998 1.117203 1.438517 4 6 0 1.482206 0.733610 -0.229445 5 1 0 2.088029 1.184135 -1.021792 6 6 0 1.481445 -0.734666 -0.229684 7 1 0 2.086272 -1.185563 -1.022580 8 6 0 0.821866 -1.505616 0.638631 9 1 0 0.848800 -2.584936 0.608029 10 1 0 0.207010 -1.117481 1.439048 11 6 0 -2.199639 -0.662891 -0.423837 12 1 0 -1.488777 -1.257066 -0.983885 13 1 0 -2.904305 -1.260751 0.137053 14 6 0 -2.199047 0.664527 -0.424123 15 1 0 -1.487657 1.257827 -0.984429 16 1 0 -2.903179 1.263257 0.136510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081372 1.804416 0.000000 4 C 1.335432 2.127322 2.134338 0.000000 5 H 2.112056 2.479611 3.097721 1.094444 0.000000 6 C 2.490730 3.480705 2.799380 1.468276 2.162678 7 H 3.405135 4.289280 3.858938 2.162679 2.369698 8 C 3.010577 4.090093 2.810171 2.490730 3.405133 9 H 4.090094 5.169199 3.848045 3.480705 4.289277 10 H 2.810169 3.848042 2.234684 2.799380 3.858938 11 C 3.868299 4.573313 3.525478 3.942586 4.706713 12 H 3.950306 4.771289 3.792208 3.654957 4.330640 13 H 4.668215 5.395155 4.126582 4.832523 5.678361 14 C 3.311723 3.748806 3.076263 3.687044 4.359612 15 H 2.834393 3.124949 2.960117 3.108841 3.576640 16 H 3.767445 4.007578 3.374872 4.432387 5.124459 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.127322 2.479611 1.080090 0.000000 10 H 2.134337 3.097721 1.081371 1.804414 0.000000 11 C 3.686900 4.358981 3.311875 3.748598 3.077166 12 H 3.108688 3.575974 2.834327 3.124371 2.960706 13 H 4.432388 5.124087 3.767744 4.007628 3.375796 14 C 3.942280 4.705841 3.868447 4.573152 3.526480 15 H 3.654482 4.329501 3.950296 4.770931 3.793049 16 H 4.832259 5.677573 4.668484 5.395208 4.127686 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.123756 2.514894 3.099653 1.082600 0.000000 16 H 2.125794 3.099653 2.524008 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774215 2.0954046 1.5625474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567666392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328259849E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092150 0.000000062 -0.000067646 2 1 0.000008420 0.000000039 -0.000005136 3 1 -0.000003762 0.000000180 -0.000014585 4 6 0.000245339 0.000000156 0.000049907 5 1 0.000032423 -0.000000045 0.000013360 6 6 0.000244151 -0.000000337 0.000048905 7 1 0.000032035 0.000000020 0.000013032 8 6 0.000092848 -0.000000156 -0.000067122 9 1 0.000008329 -0.000000047 -0.000005218 10 1 -0.000003409 -0.000000180 -0.000014293 11 6 -0.000320011 -0.000001047 0.000021515 12 1 0.000020450 0.000001241 0.000065786 13 1 -0.000074602 0.000001013 -0.000062758 14 6 -0.000320156 0.000001310 0.000021296 15 1 0.000020423 -0.000001236 0.000065748 16 1 -0.000074626 -0.000000974 -0.000062793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320156 RMS 0.000089939 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 = 0.0006263864 Magnitude of analytic gradient = 0.0006231157 Magnitude of difference = 0.0000093268 Angle between gradients (degrees)= 0.8011 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 = 0.872991273 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18896 # 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 0.827541 1.504968 0.635537 2 1 0 0.856009 2.584285 0.605610 3 1 0 0.204960 1.117284 1.430262 4 6 0 1.494387 0.733610 -0.226874 5 1 0 2.107111 1.184126 -1.013965 6 6 0 1.493557 -0.734676 -0.227170 7 1 0 2.105085 -1.185567 -1.014974 8 6 0 0.826628 -1.505627 0.635539 9 1 0 0.853870 -2.584964 0.605171 10 1 0 0.205217 -1.117562 1.430989 11 6 0 -2.215668 -0.662877 -0.423094 12 1 0 -1.480091 -1.256945 -0.952194 13 1 0 -2.945241 -1.260768 0.106626 14 6 0 -2.215086 0.664527 -0.423395 15 1 0 -1.478990 1.257709 -0.952767 16 1 0 -2.944133 1.263298 0.106055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081432 1.804442 0.000000 4 C 1.335451 2.127335 2.134462 0.000000 5 H 2.112131 2.479662 3.097886 1.094490 0.000000 6 C 2.490752 3.480732 2.799521 1.468287 2.162706 7 H 3.405185 4.289320 3.859116 2.162706 2.369695 8 C 3.010595 4.090127 2.810288 2.490752 3.405184 9 H 4.090129 5.169249 3.848181 3.480732 4.289319 10 H 2.810284 3.848176 2.234846 2.799520 3.859116 11 C 3.883474 4.586665 3.530346 3.969029 4.737824 12 H 3.933728 4.758063 3.761975 3.651838 4.339431 13 H 4.707751 5.429817 4.163040 4.878428 5.723591 14 C 3.329453 3.765096 3.081826 3.715318 4.393193 15 H 2.811393 3.104926 2.921341 3.105250 3.587379 16 H 3.816318 4.054090 3.419303 4.482396 5.174532 6 7 8 9 10 6 C 0.000000 7 H 1.094488 0.000000 8 C 1.335450 2.112128 0.000000 9 H 2.127335 2.479661 1.080107 0.000000 10 H 2.134459 3.097880 1.081428 1.804437 0.000000 11 C 3.715090 4.392315 3.329640 3.764813 3.083026 12 H 3.104997 3.586435 2.811350 3.104254 2.922200 13 H 4.482311 5.173918 3.816634 4.054046 3.420501 14 C 3.968665 4.736738 3.883675 4.586461 3.531635 15 H 3.651319 4.338094 3.933780 4.757683 3.763079 16 H 4.878118 5.722608 4.708072 5.429831 4.164416 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081828 1.807700 0.000000 14 C 1.327404 2.124123 2.126219 0.000000 15 H 2.124123 2.514655 3.100795 1.083484 0.000000 16 H 2.126220 3.100796 2.524066 1.081829 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889505 2.0696714 1.5465300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058753905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724454494E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106434 -0.000022363 -0.000075484 2 1 0.000008366 -0.000001397 -0.000004425 3 1 0.000009329 0.000002870 -0.000025792 4 6 0.000213300 0.000019483 0.000063111 5 1 0.000018317 -0.000003721 0.000026253 6 6 0.000212158 -0.000018771 0.000061348 7 1 0.000018452 0.000003369 0.000025051 8 6 0.000107028 0.000021520 -0.000074474 9 1 0.000008313 0.000001320 -0.000004607 10 1 0.000009122 -0.000002624 -0.000024636 11 6 -0.000306055 -0.000272762 0.000020326 12 1 -0.000309783 0.000180801 0.000293817 13 1 0.000260534 0.000186725 -0.000297022 14 6 -0.000306260 0.000273013 0.000020025 15 1 -0.000309776 -0.000180128 0.000293648 16 1 0.000260520 -0.000187336 -0.000297139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309783 RMS 0.000163726 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 = 0.587956524 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 0.827482 1.504969 0.635632 2 1 0 0.855912 2.584287 0.605673 3 1 0 0.205376 1.117288 1.430692 4 6 0 1.493871 0.733611 -0.227090 5 1 0 2.106157 1.184128 -1.014480 6 6 0 1.493044 -0.734676 -0.227384 7 1 0 2.104143 -1.185568 -1.015481 8 6 0 0.826567 -1.505628 0.635633 9 1 0 0.853776 -2.584966 0.605236 10 1 0 0.205621 -1.117567 1.431412 11 6 0 -2.215128 -0.662877 -0.422986 12 1 0 -1.478739 -1.256934 -0.949344 13 1 0 -2.945539 -1.260755 0.103935 14 6 0 -2.214545 0.664527 -0.423286 15 1 0 -1.477639 1.257699 -0.949917 16 1 0 -2.944431 1.263284 0.103364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081404 1.804423 0.000000 4 C 1.335424 2.127320 2.134401 0.000000 5 H 2.112065 2.479608 3.097791 1.094461 0.000000 6 C 2.490739 3.480724 2.799478 1.468288 2.162693 7 H 3.405148 4.289293 3.859045 2.162693 2.369698 8 C 3.010598 4.090131 2.810282 2.490738 3.405146 9 H 4.090133 5.169254 3.848179 3.480724 4.289290 10 H 2.810280 3.848175 2.234855 2.799478 3.859045 11 C 3.883002 4.586230 3.530432 3.968026 4.736539 12 H 3.931782 4.756433 3.760019 3.649703 4.337569 13 H 4.708250 5.430205 4.164569 4.878056 5.722581 14 C 3.328900 3.764565 3.081922 3.714245 4.391807 15 H 2.808681 3.102444 2.918828 3.102744 3.585132 16 H 3.816942 4.054623 3.421169 4.481995 5.173420 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.127320 2.479608 1.080108 0.000000 10 H 2.134401 3.097790 1.081402 1.804420 0.000000 11 C 3.714021 4.390941 3.329085 3.764285 3.083109 12 H 3.102495 3.584203 2.808636 3.101777 2.919673 13 H 4.481913 5.172817 3.817256 4.054582 3.422353 14 C 3.967665 4.735464 3.883200 4.586029 3.531709 15 H 3.649188 4.336245 3.931833 4.756057 3.761115 16 H 4.877748 5.721608 4.708568 5.430219 4.165932 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123713 2.125800 0.000000 15 H 2.123714 2.514633 3.099669 1.082693 0.000000 16 H 2.125800 3.099668 2.524040 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890733 2.0706352 1.5470503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191575141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708953665E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098298 0.000000044 -0.000054430 2 1 0.000008802 0.000000035 -0.000004149 3 1 -0.000001314 0.000000174 -0.000012100 4 6 0.000227318 0.000000143 0.000046229 5 1 0.000029005 -0.000000033 0.000011706 6 6 0.000225831 -0.000000307 0.000044953 7 1 0.000028520 0.000000012 0.000011292 8 6 0.000099155 -0.000000163 -0.000053808 9 1 0.000008688 -0.000000045 -0.000004256 10 1 -0.000000875 -0.000000178 -0.000011735 11 6 -0.000309247 -0.000001129 0.000011971 12 1 0.000012566 0.000001207 0.000059147 13 1 -0.000064866 0.000001061 -0.000057717 14 6 -0.000309496 0.000001400 0.000011592 15 1 0.000012521 -0.000001192 0.000059081 16 1 -0.000064907 -0.000001029 -0.000057776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309496 RMS 0.000085230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932775 Magnitude of analytic gradient = 0.0005904902 Magnitude of difference = 0.0000087780 Angle between gradients (degrees)= 0.8058 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868972400 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44998 # 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 0.832948 1.504971 0.632977 2 1 0 0.861742 2.584305 0.603297 3 1 0 0.204804 1.117366 1.423378 4 6 0 1.506063 0.733612 -0.224529 5 1 0 2.124557 1.184125 -1.007111 6 6 0 1.505141 -0.734687 -0.224903 7 1 0 2.122173 -1.185576 -1.008419 8 6 0 0.832088 -1.505637 0.633016 9 1 0 0.859520 -2.584991 0.602778 10 1 0 0.205384 -1.117651 1.424366 11 6 0 -2.231901 -0.662863 -0.422684 12 1 0 -1.473591 -1.256833 -0.918773 13 1 0 -2.984409 -1.260764 0.073744 14 6 0 -2.231336 0.664528 -0.423010 15 1 0 -1.472527 1.257607 -0.919399 16 1 0 -2.983335 1.263315 0.073123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081451 1.804442 0.000000 4 C 1.335438 2.127324 2.134511 0.000000 5 H 2.112127 2.479640 3.097932 1.094501 0.000000 6 C 2.490756 3.480744 2.799608 1.468299 2.162721 7 H 3.405191 4.289326 3.859207 2.162720 2.369703 8 C 3.010609 4.090158 2.810392 2.490756 3.405190 9 H 4.090160 5.169297 3.848310 3.480745 4.289324 10 H 2.810388 3.848303 2.235017 2.799606 3.859207 11 C 3.899644 4.600801 3.537611 3.995220 4.767772 12 H 3.918624 4.746032 3.733565 3.649957 4.348879 13 H 4.747025 5.464235 4.200963 4.922483 5.766044 14 C 3.348326 3.782325 3.090144 3.743304 4.425490 15 H 2.790390 3.086672 2.884737 3.103130 3.598903 16 H 3.864692 4.100087 3.465360 4.530328 5.221468 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335437 2.112124 0.000000 9 H 2.127325 2.479639 1.080126 0.000000 10 H 2.134507 3.097924 1.081446 1.804436 0.000000 11 C 3.742961 4.424282 3.348552 3.781936 3.091729 12 H 3.102731 3.597587 2.790360 3.085861 2.885937 13 H 4.530122 5.220527 3.865022 4.099908 3.466907 14 C 3.994785 4.766406 3.899920 4.600545 3.539289 15 H 3.649392 4.347290 3.918770 4.745633 3.735033 16 H 4.922118 5.764807 4.747423 5.464204 4.202712 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124049 2.126178 0.000000 15 H 2.124048 2.514440 3.100695 1.083483 0.000000 16 H 2.126180 3.100698 2.524079 1.081756 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997445 2.0440282 1.5306510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580440401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155622175E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108864 -0.000018292 -0.000058833 2 1 0.000008640 -0.000001160 -0.000003424 3 1 0.000009507 0.000002270 -0.000020640 4 6 0.000195790 0.000015873 0.000055599 5 1 0.000016676 -0.000003035 0.000021799 6 6 0.000194331 -0.000014945 0.000053351 7 1 0.000016828 0.000002608 0.000020300 8 6 0.000109607 0.000017248 -0.000057594 9 1 0.000008570 0.000001070 -0.000003657 10 1 0.000009271 -0.000001974 -0.000019213 11 6 -0.000292289 -0.000245431 0.000010310 12 1 -0.000292994 0.000162479 0.000250119 13 1 0.000246363 0.000167909 -0.000253790 14 6 -0.000292818 0.000245695 0.000009893 15 1 -0.000292835 -0.000161648 0.000249812 16 1 0.000246489 -0.000168666 -0.000254033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292994 RMS 0.000148921 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 = 0.573545562 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 0.832882 1.504973 0.633052 2 1 0 0.861640 2.584308 0.603339 3 1 0 0.205160 1.117373 1.423760 4 6 0 1.505596 0.733613 -0.224731 5 1 0 2.123703 1.184126 -1.007585 6 6 0 1.504678 -0.734687 -0.225103 7 1 0 2.121336 -1.185577 -1.008883 8 6 0 0.832019 -1.505640 0.633090 9 1 0 0.859422 -2.584995 0.602823 10 1 0 0.205724 -1.117657 1.424739 11 6 0 -2.231400 -0.662864 -0.422568 12 1 0 -1.472339 -1.256825 -0.915957 13 1 0 -2.984685 -1.260753 0.071102 14 6 0 -2.230834 0.664528 -0.422895 15 1 0 -1.471274 1.257601 -0.916583 16 1 0 -2.983610 1.263302 0.070481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081428 1.804427 0.000000 4 C 1.335415 2.127312 2.134462 0.000000 5 H 2.112073 2.479595 3.097855 1.094477 0.000000 6 C 2.490746 3.480739 2.799575 1.468300 2.162710 7 H 3.405161 4.289304 3.859152 2.162711 2.369705 8 C 3.010613 4.090164 2.810392 2.490746 3.405159 9 H 4.090166 5.169304 3.848314 3.480739 4.289300 10 H 2.810389 3.848308 2.235030 2.799575 3.859152 11 C 3.899189 4.600381 3.537653 3.994299 4.766607 12 H 3.916759 4.744473 3.731634 3.647976 4.347201 13 H 4.747509 5.464612 4.202413 4.922157 5.765122 14 C 3.347795 3.781813 3.090189 3.742319 4.424234 15 H 2.787776 3.084283 2.882238 3.100803 3.596879 16 H 3.865294 4.100603 3.467118 4.529977 5.220454 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.127312 2.479595 1.080127 0.000000 10 H 2.134462 3.097853 1.081426 1.804424 0.000000 11 C 3.741982 4.423042 3.348017 3.781427 3.091756 12 H 3.100409 3.595582 2.787745 3.083478 2.883422 13 H 4.529775 5.219527 3.865621 4.100426 3.468648 14 C 3.993867 4.765255 3.899462 4.600128 3.539316 15 H 3.647416 4.345628 3.916905 4.744079 3.733091 16 H 4.921794 5.763896 4.747903 5.464583 4.204145 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805960 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.123683 2.514427 3.099684 1.082773 0.000000 16 H 2.125801 3.099684 2.524055 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998748 2.0449078 1.5311246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702621252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143071541E-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 0.000103004 -0.000000033 -0.000040826 2 1 0.000009092 0.000000025 -0.000003098 3 1 0.000000980 0.000000149 -0.000009544 4 6 0.000207414 0.000000117 0.000041778 5 1 0.000025431 -0.000000019 0.000009921 6 6 0.000205523 -0.000000264 0.000040133 7 1 0.000024814 0.000000004 0.000009392 8 6 0.000104085 -0.000000121 -0.000040073 9 1 0.000008946 -0.000000038 -0.000003241 10 1 0.000001538 -0.000000161 -0.000009083 11 6 -0.000295272 -0.000001092 0.000002760 12 1 0.000005832 0.000001103 0.000051575 13 1 -0.000055707 0.000001018 -0.000051610 14 6 -0.000295671 0.000001383 0.000002152 15 1 0.000005762 -0.000001077 0.000051471 16 1 -0.000055772 -0.000000995 -0.000051708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295671 RMS 0.000079934 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 = 0.0005558948 Magnitude of analytic gradient = 0.0005538006 Magnitude of difference = 0.0000076832 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854677615 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71099 # 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 0.839104 1.504968 0.630922 2 1 0 0.868192 2.584318 0.601461 3 1 0 0.206121 1.117442 1.417509 4 6 0 1.517720 0.733614 -0.222221 5 1 0 2.141275 1.184130 -1.000788 6 6 0 1.516667 -0.734697 -0.222708 7 1 0 2.138383 -1.185588 -1.002525 8 6 0 0.838319 -1.505644 0.631012 9 1 0 0.865852 -2.585015 0.600824 10 1 0 0.207160 -1.117739 1.418868 11 6 0 -2.248850 -0.662849 -0.422724 12 1 0 -1.470457 -1.256741 -0.886738 13 1 0 -3.021610 -1.260754 0.041379 14 6 0 -2.248315 0.664532 -0.423096 15 1 0 -1.469452 1.257535 -0.887455 16 1 0 -3.020593 1.263323 0.040672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081463 1.804438 0.000000 4 C 1.335424 2.127309 2.134556 0.000000 5 H 2.112123 2.479611 3.097972 1.094511 0.000000 6 C 2.490758 3.480752 2.799690 1.468311 2.162739 7 H 3.405197 4.289329 3.859294 2.162738 2.369721 8 C 3.010612 4.090178 2.810486 2.490757 3.405195 9 H 4.090181 5.169334 3.848429 3.480752 4.289327 10 H 2.810481 3.848421 2.235181 2.799687 3.859293 11 C 3.917277 4.616167 3.547220 4.022109 4.797779 12 H 3.906968 4.736850 3.709071 3.651342 4.360673 13 H 4.785592 5.498075 4.238844 4.965129 5.806803 14 C 3.368893 3.801040 3.101162 3.772021 4.457826 15 H 2.774188 3.072751 2.853073 3.104871 3.613251 16 H 3.912039 4.145137 3.511216 4.576678 5.266478 6 7 8 9 10 6 C 0.000000 7 H 1.094508 0.000000 8 C 1.335423 2.112119 0.000000 9 H 2.127310 2.479609 1.080144 0.000000 10 H 2.134550 3.097963 1.081457 1.804431 0.000000 11 C 3.771510 4.456146 3.369165 3.800492 3.103284 12 H 3.104251 3.611398 2.774160 3.071724 2.854740 13 H 4.576291 5.265066 3.912377 4.144757 3.513245 14 C 4.021577 4.796019 3.917667 4.615843 3.549461 15 H 3.650724 4.358734 3.907263 4.736434 3.711075 16 H 4.964693 5.805210 4.786113 5.497993 4.241140 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081684 1.807621 0.000000 14 C 1.327381 2.123986 2.126135 0.000000 15 H 2.123985 2.514276 3.100598 1.083471 0.000000 16 H 2.126137 3.100602 2.524077 1.081686 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095244 2.0175866 1.5144395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993543899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641193191E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108258 -0.000014244 -0.000043188 2 1 0.000008689 -0.000000928 -0.000002460 3 1 0.000009296 0.000001724 -0.000015862 4 6 0.000177040 0.000012270 0.000047540 5 1 0.000015072 -0.000002381 0.000017462 6 6 0.000175118 -0.000011072 0.000044620 7 1 0.000015222 0.000001861 0.000015570 8 6 0.000109239 0.000012934 -0.000041632 9 1 0.000008594 0.000000821 -0.000002764 10 1 0.000009045 -0.000001367 -0.000014076 11 6 -0.000273949 -0.000218765 0.000001763 12 1 -0.000272624 0.000144868 0.000210593 13 1 0.000228923 0.000149373 -0.000214208 14 6 -0.000274942 0.000219058 0.000001163 15 1 -0.000272241 -0.000143786 0.000210101 16 1 0.000229259 -0.000150366 -0.000214623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274942 RMS 0.000134077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543937342 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 0.839035 1.504971 0.630980 2 1 0 0.868089 2.584322 0.601485 3 1 0 0.206418 1.117450 1.417841 4 6 0 1.517307 0.733614 -0.222406 5 1 0 2.140529 1.184130 -1.001215 6 6 0 1.516260 -0.734697 -0.222890 7 1 0 2.137659 -1.185588 -1.002938 8 6 0 0.838246 -1.505648 0.631068 9 1 0 0.865753 -2.585020 0.600852 10 1 0 0.207437 -1.117747 1.419188 11 6 0 -2.248397 -0.662849 -0.422607 12 1 0 -1.469331 -1.256736 -0.884010 13 1 0 -3.021853 -1.260746 0.038832 14 6 0 -2.247862 0.664532 -0.422979 15 1 0 -1.468326 1.257533 -0.884727 16 1 0 -3.020835 1.263311 0.038125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081446 1.804428 0.000000 4 C 1.335407 2.127299 2.134519 0.000000 5 H 2.112081 2.479574 3.097912 1.094492 0.000000 6 C 2.490751 3.480748 2.799666 1.468312 2.162730 7 H 3.405175 4.289313 3.859254 2.162731 2.369721 8 C 3.010619 4.090186 2.810491 2.490750 3.405172 9 H 4.090189 5.169342 3.848438 3.480748 4.289308 10 H 2.810487 3.848430 2.235197 2.799666 3.859253 11 C 3.916851 4.615774 3.547228 4.021284 4.796748 12 H 3.905224 4.735394 3.707210 3.649551 4.359204 13 H 4.786051 5.498434 4.240190 4.964846 5.805972 14 C 3.368397 3.800561 3.101167 3.771140 4.456716 15 H 2.771734 3.070510 2.850651 3.102768 3.611481 16 H 3.912604 4.145621 3.512841 4.576373 5.265565 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.127300 2.479575 1.080145 0.000000 10 H 2.134518 3.097910 1.081443 1.804423 0.000000 11 C 3.770636 4.455056 3.368665 3.800019 3.103267 12 H 3.102154 3.609651 2.771702 3.069491 2.852296 13 H 4.575991 5.264170 3.912938 4.145244 3.514846 14 C 4.020757 4.795006 3.917238 4.615454 3.549449 15 H 3.648940 4.357286 3.905519 4.734985 3.709200 16 H 4.964412 5.804392 4.786566 5.498352 4.242465 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806094 0.000000 14 C 1.327381 2.123659 2.125800 0.000000 15 H 2.123660 2.514269 3.099699 1.082838 0.000000 16 H 2.125800 3.099698 2.524056 1.081036 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096580 2.0183680 1.5148592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103649782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631141487E-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 0.000104581 -0.000000134 -0.000028475 2 1 0.000009154 0.000000013 -0.000002117 3 1 0.000002824 0.000000118 -0.000007197 4 6 0.000186149 0.000000090 0.000036800 5 1 0.000021907 -0.000000006 0.000008175 6 6 0.000183682 -0.000000221 0.000034631 7 1 0.000021103 -0.000000003 0.000007481 8 6 0.000105997 -0.000000073 -0.000027530 9 1 0.000008965 -0.000000030 -0.000002309 10 1 0.000003553 -0.000000139 -0.000006598 11 6 -0.000276859 -0.000000979 -0.000004654 12 1 0.000000872 0.000000974 0.000044372 13 1 -0.000047564 0.000000924 -0.000045529 14 6 -0.000277470 0.000001308 -0.000005586 15 1 0.000000768 -0.000000933 0.000044214 16 1 -0.000047663 -0.000000910 -0.000045679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277470 RMS 0.000073929 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 = 0.0005136581 Magnitude of analytic gradient = 0.0005121934 Magnitude of difference = 0.0000065022 Angle between gradients (degrees)= 0.7077 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848071989 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97205 # 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 0.845941 1.504956 0.629376 2 1 0 0.875314 2.584322 0.600127 3 1 0 0.208815 1.117506 1.412658 4 6 0 1.529279 0.733616 -0.219980 5 1 0 2.157204 1.184141 -0.995037 6 6 0 1.528034 -0.734707 -0.220637 7 1 0 2.153562 -1.185602 -0.997410 8 6 0 0.845267 -1.505649 0.629539 9 1 0 0.872800 -2.585036 0.599312 10 1 0 0.210534 -1.117826 1.414567 11 6 0 -2.266368 -0.662833 -0.423179 12 1 0 -1.470148 -1.256661 -0.855958 13 1 0 -3.057074 -1.260743 0.009498 14 6 0 -2.265883 0.664540 -0.423627 15 1 0 -1.469242 1.257492 -0.856826 16 1 0 -3.056152 1.263324 0.008647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080161 0.000000 3 H 1.081470 1.804432 0.000000 4 C 1.335412 2.127289 2.134597 0.000000 5 H 2.112120 2.479576 3.098008 1.094521 0.000000 6 C 2.490756 3.480754 2.799765 1.468323 2.162759 7 H 3.405203 4.289332 3.859375 2.162758 2.369746 8 C 3.010605 4.090187 2.810567 2.490755 3.405201 9 H 4.090191 5.169359 3.848536 3.480755 4.289328 10 H 2.810560 3.848524 2.235333 2.799762 3.859373 11 C 3.936197 4.632638 3.558994 4.049481 4.827662 12 H 3.898335 4.730172 3.688117 3.655439 4.374304 13 H 4.823574 5.531459 4.276793 5.006472 5.845960 14 C 3.390953 3.821093 3.114684 3.801250 4.490011 15 H 2.762265 3.062701 2.825957 3.109847 3.629821 16 H 3.958537 4.189428 3.557038 4.621585 5.309684 6 7 8 9 10 6 C 0.000000 7 H 1.094517 0.000000 8 C 1.335410 2.112115 0.000000 9 H 2.127291 2.479574 1.080162 0.000000 10 H 2.134590 3.097996 1.081462 1.804423 0.000000 11 C 3.800484 4.487628 3.391287 3.820305 3.117591 12 H 3.108884 3.627165 2.762217 3.061339 2.828294 13 H 4.620919 5.307564 3.958876 4.188740 3.559762 14 C 4.048815 4.825323 3.936766 4.632222 3.562081 15 H 3.654758 4.371862 3.898869 4.729749 3.690936 16 H 5.005943 5.843844 4.824291 5.531313 4.279921 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081630 1.807586 0.000000 14 C 1.327372 2.123939 2.126098 0.000000 15 H 2.123936 2.514153 3.100522 1.083462 0.000000 16 H 2.126102 3.100529 2.524067 1.081632 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182501 1.9906324 1.4980440 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315917268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180134951E-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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 0.000104375 -0.000010632 -0.000029803 2 1 0.000008481 -0.000000718 -0.000001605 3 1 0.000008790 0.000001278 -0.000011810 4 6 0.000157523 0.000009067 0.000039610 5 1 0.000013453 -0.000001832 0.000013633 6 6 0.000154892 -0.000007522 0.000035709 7 1 0.000013565 0.000001190 0.000011196 8 6 0.000105745 0.000008960 -0.000027775 9 1 0.000008344 0.000000590 -0.000002008 10 1 0.000008558 -0.000000845 -0.000009529 11 6 -0.000251279 -0.000197337 -0.000004432 12 1 -0.000255087 0.000130969 0.000178808 13 1 0.000214651 0.000134327 -0.000182045 14 6 -0.000252961 0.000197689 -0.000005306 15 1 -0.000254362 -0.000129476 0.000178059 16 1 0.000215312 -0.000135708 -0.000182702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255087 RMS 0.000121184 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 = 0.580060750 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 0.845871 1.504960 0.629423 2 1 0 0.875211 2.584327 0.600139 3 1 0 0.209069 1.117515 1.412953 4 6 0 1.528911 0.733616 -0.220151 5 1 0 2.156543 1.184141 -0.995425 6 6 0 1.527673 -0.734707 -0.220802 7 1 0 2.152929 -1.185601 -0.997780 8 6 0 0.845192 -1.505653 0.629583 9 1 0 0.872704 -2.585041 0.599328 10 1 0 0.210761 -1.117835 1.414844 11 6 0 -2.265956 -0.662833 -0.423065 12 1 0 -1.469147 -1.256657 -0.853321 13 1 0 -3.057271 -1.260737 0.007043 14 6 0 -2.265471 0.664540 -0.423512 15 1 0 -1.468241 1.257493 -0.854191 16 1 0 -3.056348 1.263312 0.006192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081457 1.804425 0.000000 4 C 1.335399 2.127282 2.134570 0.000000 5 H 2.112088 2.479548 3.097964 1.094507 0.000000 6 C 2.490752 3.480752 2.799750 1.468324 2.162752 7 H 3.405189 4.289320 3.859349 2.162753 2.369746 8 C 3.010613 4.090196 2.810575 2.490751 3.405184 9 H 4.090200 5.169369 3.848548 3.480752 4.289314 10 H 2.810571 3.848538 2.235352 2.799750 3.859347 11 C 3.935800 4.632270 3.558981 4.048735 4.826738 12 H 3.896712 4.728818 3.686340 3.653826 4.373021 13 H 4.823997 5.531789 4.278042 5.006208 5.845188 14 C 3.390490 3.820645 3.114665 3.800455 4.489017 15 H 2.759975 3.060610 2.823633 3.107953 3.628276 16 H 3.959056 4.189870 3.558536 4.621299 5.308836 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.127283 2.479549 1.080163 0.000000 10 H 2.134569 3.097961 1.081453 1.804419 0.000000 11 C 3.799697 4.486661 3.390819 3.819864 3.117541 12 H 3.106999 3.625652 2.759922 3.059258 2.825940 13 H 4.620642 5.306741 3.959389 4.189187 3.561229 14 C 4.048076 4.824423 3.936365 4.631859 3.562041 15 H 3.653155 4.370606 3.897246 4.728404 3.689139 16 H 5.005682 5.843090 4.824707 5.531644 4.281140 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327372 2.123644 2.125797 0.000000 15 H 2.123645 2.514150 3.099713 1.082891 0.000000 16 H 2.125797 3.099712 2.524049 1.081046 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183796 1.9913306 1.4984191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415622208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171839135E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102623 -0.000000231 -0.000018172 2 1 0.000008960 0.000000001 -0.000001272 3 1 0.000004107 0.000000087 -0.000005204 4 6 0.000164315 0.000000064 0.000031647 5 1 0.000018594 0.000000004 0.000006589 6 6 0.000160990 -0.000000183 0.000028698 7 1 0.000017507 -0.000000006 0.000005649 8 6 0.000104562 -0.000000057 -0.000016925 9 1 0.000008709 -0.000000024 -0.000001536 10 1 0.000005094 -0.000000123 -0.000004398 11 6 -0.000254306 -0.000000856 -0.000009735 12 1 -0.000002366 0.000000874 0.000038233 13 1 -0.000040447 0.000000834 -0.000040109 14 6 -0.000255226 0.000001254 -0.000011130 15 1 -0.000002521 -0.000000808 0.000037997 16 1 -0.000040595 -0.000000832 -0.000040333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255226 RMS 0.000067280 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 = 0.0004671585 Magnitude of analytic gradient = 0.0004661261 Magnitude of difference = 0.0000055983 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860378883 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23317 # 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 0.853357 1.504936 0.628317 2 1 0 0.883046 2.584316 0.599307 3 1 0 0.212716 1.117556 1.408764 4 6 0 1.540671 0.733617 -0.217828 5 1 0 2.172338 1.184158 -0.989842 6 6 0 1.539127 -0.734717 -0.218749 7 1 0 2.167529 -1.185614 -0.993210 8 6 0 0.852860 -1.505654 0.628590 9 1 0 0.880266 -2.585057 0.598210 10 1 0 0.215496 -1.117917 1.411525 11 6 0 -2.284275 -0.662812 -0.423988 12 1 0 -1.472046 -1.256580 -0.826018 13 1 0 -3.091043 -1.260734 -0.022162 14 6 0 -2.283875 0.664553 -0.424563 15 1 0 -1.471309 1.257479 -0.827141 16 1 0 -3.090283 1.263317 -0.023256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081472 1.804424 0.000000 4 C 1.335400 2.127268 2.134636 0.000000 5 H 2.112119 2.479539 3.098042 1.094531 0.000000 6 C 2.490752 3.480753 2.799835 1.468335 2.162781 7 H 3.405210 4.289333 3.859451 2.162780 2.369779 8 C 3.010590 4.090186 2.810638 2.490751 3.405207 9 H 4.090192 5.169374 3.848632 3.480754 4.289329 10 H 2.810630 3.848617 2.235477 2.799832 3.859449 11 C 3.956161 4.650042 3.572625 4.077097 4.857251 12 H 3.892115 4.725515 3.670040 3.661590 4.389257 13 H 4.861105 5.564532 4.314932 5.046632 5.883629 14 C 3.414238 3.842289 3.130378 3.830752 4.521876 15 H 2.753845 3.055852 2.802639 3.117324 3.648015 16 H 4.004401 4.233198 3.603017 4.665209 5.351237 6 7 8 9 10 6 C 0.000000 7 H 1.094526 0.000000 8 C 1.335398 2.112112 0.000000 9 H 2.127270 2.479537 1.080178 0.000000 10 H 2.134627 3.098026 1.081462 1.804411 0.000000 11 C 3.829581 4.518394 3.414662 3.841124 3.134499 12 H 3.115810 3.644103 2.753745 3.053956 2.805998 13 H 4.664098 5.348005 4.004727 4.232019 3.606807 14 C 4.076231 4.854016 3.957024 4.649497 3.577049 15 H 3.660834 4.386048 3.893047 4.725104 3.674159 16 H 5.045968 5.880702 4.862148 5.564302 4.319381 11 12 13 14 15 11 C 0.000000 12 H 1.083469 0.000000 13 H 1.081596 1.807583 0.000000 14 C 1.327365 2.123908 2.126071 0.000000 15 H 2.123903 2.514060 3.100472 1.083464 0.000000 16 H 2.126078 3.100484 2.524052 1.081601 1.807580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259428 1.9634843 1.4816251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9571981866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770542686E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-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 0.000097689 -0.000007646 -0.000019014 2 1 0.000008056 -0.000000546 -0.000000866 3 1 0.000008079 0.000000945 -0.000008610 4 6 0.000137882 0.000006432 0.000032312 5 1 0.000011822 -0.000001422 0.000010504 6 6 0.000134099 -0.000004429 0.000026912 7 1 0.000011812 0.000000620 0.000007277 8 6 0.000099712 0.000005462 -0.000016255 9 1 0.000007850 0.000000391 -0.000001417 10 1 0.000007947 -0.000000419 -0.000005620 11 6 -0.000225349 -0.000182843 -0.000008259 12 1 -0.000243769 0.000121904 0.000154999 13 1 0.000206791 0.000123935 -0.000157628 14 6 -0.000228136 0.000183300 -0.000009550 15 1 -0.000242474 -0.000119699 0.000153862 16 1 0.000207991 -0.000125984 -0.000158647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243769 RMS 0.000111077 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 = 0.575331823 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 0.853286 1.504941 0.628357 2 1 0 0.882941 2.584322 0.599311 3 1 0 0.212945 1.117567 1.409041 4 6 0 1.540325 0.733617 -0.217991 5 1 0 2.171722 1.184157 -0.990214 6 6 0 1.538792 -0.734717 -0.218905 7 1 0 2.166955 -1.185613 -0.993553 8 6 0 0.852782 -1.505659 0.628626 9 1 0 0.880171 -2.585063 0.598221 10 1 0 0.215685 -1.117928 1.411775 11 6 0 -2.283883 -0.662812 -0.423874 12 1 0 -1.471137 -1.256576 -0.823418 13 1 0 -3.091188 -1.260731 -0.024579 14 6 0 -2.283483 0.664553 -0.424450 15 1 0 -1.470398 1.257483 -0.824542 16 1 0 -3.090427 1.263304 -0.025673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081463 1.804419 0.000000 4 C 1.335391 2.127263 2.134617 0.000000 5 H 2.112096 2.479517 3.098010 1.094521 0.000000 6 C 2.490751 3.480752 2.799828 1.468335 2.162775 7 H 3.405202 4.289326 3.859436 2.162777 2.369777 8 C 3.010600 4.090197 2.810649 2.490750 3.405196 9 H 4.090203 5.169385 3.848647 3.480753 4.289318 10 H 2.810644 3.848634 2.235499 2.799827 3.859434 11 C 3.955777 4.649685 3.572601 4.076393 4.856383 12 H 3.890574 4.724229 3.668318 3.660098 4.388100 13 H 4.861496 5.564834 4.316117 5.046360 5.882869 14 C 3.413791 3.841854 3.130345 3.830001 4.520943 15 H 2.751665 3.053861 2.800377 3.115573 3.646624 16 H 4.004874 4.233597 3.604429 4.664914 5.350403 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.127265 2.479519 1.080179 0.000000 10 H 2.134615 3.098006 1.081457 1.804410 0.000000 11 C 3.828842 4.517501 3.414208 3.840698 3.134419 12 H 3.114072 3.642759 2.751558 3.051980 2.803690 13 H 4.663815 5.347207 4.005192 4.232426 3.608173 14 C 4.075536 4.853184 3.956633 4.649147 3.576982 15 H 3.659356 4.384931 3.891506 4.723832 3.672407 16 H 5.045701 5.879970 4.862526 5.564604 4.320521 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327365 2.123633 2.125795 0.000000 15 H 2.123635 2.514059 3.099726 1.082934 0.000000 16 H 2.125794 3.099725 2.524036 1.081057 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260633 1.9641331 1.4819752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9665054070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\IRC\TSTRY2.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763300740E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097604 -0.000000319 -0.000009983 2 1 0.000008559 -0.000000010 -0.000000560 3 1 0.000004842 0.000000060 -0.000003607 4 6 0.000142710 0.000000042 0.000026685 5 1 0.000015588 0.000000011 0.000005232 6 6 0.000138031 -0.000000155 0.000022508 7 1 0.000014057 -0.000000003 0.000003907 8 6 0.000100389 -0.000000097 -0.000008242 9 1 0.000008210 -0.000000025 -0.000000937 10 1 0.000006236 -0.000000117 -0.000002472 11 6 -0.000228758 -0.000000768 -0.000012646 12 1 -0.000004291 0.000000842 0.000033258 13 1 -0.000034136 0.000000788 -0.000035485 14 6 -0.000230155 0.000001291 -0.000014740 15 1 -0.000004524 -0.000000735 0.000032905 16 1 -0.000034362 -0.000000805 -0.000035823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230155 RMS 0.000060193 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 = 0.0004178245 Magnitude of analytic gradient = 0.0004170325 Magnitude of difference = 0.0000051506 Angle between gradients (degrees)= 0.6986 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 = 0.867851825 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49433 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49433 2 -0.04144 -11.23317 3 -0.04140 -10.97205 4 -0.04135 -10.71099 5 -0.04129 -10.44998 6 -0.04123 -10.18896 7 -0.04116 -9.92787 8 -0.04109 -9.66671 9 -0.04102 -9.40548 10 -0.04094 -9.14423 11 -0.04086 -8.88301 12 -0.04078 -8.62184 13 -0.04069 -8.36071 14 -0.04060 -8.09959 15 -0.04049 -7.83845 16 -0.04037 -7.57727 17 -0.04024 -7.31605 18 -0.04008 -7.05480 19 -0.03989 -6.79353 20 -0.03967 -6.53224 21 -0.03941 -6.27094 22 -0.03910 -6.00963 23 -0.03874 -5.74832 24 -0.03832 -5.48701 25 -0.03783 -5.22570 26 -0.03725 -4.96439 27 -0.03657 -4.70308 28 -0.03578 -4.44177 29 -0.03487 -4.18046 30 -0.03382 -3.91915 31 -0.03261 -3.65783 32 -0.03123 -3.39650 33 -0.02966 -3.13518 34 -0.02788 -2.87385 35 -0.02590 -2.61253 36 -0.02369 -2.35120 37 -0.02125 -2.08988 38 -0.01858 -1.82857 39 -0.01570 -1.56728 40 -0.01264 -1.30600 41 -0.00946 -1.04475 42 -0.00628 -0.78353 43 -0.00332 -0.52234 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00556 0.52258 48 -0.01248 0.78387 49 -0.02126 1.04515 50 -0.03114 1.30642 51 -0.04158 1.56770 52 -0.05221 1.82899 53 -0.06274 2.09028 54 -0.07290 2.35158 55 -0.08244 2.61288 56 -0.09109 2.87419 57 -0.09858 3.13548 58 -0.10461 3.39672 59 -0.10886 3.65767 60 -0.11120 3.91560 61 -0.11226 4.16598 62 -0.11300 4.42662 63 -0.11358 4.68791 64 -0.11401 4.94924 65 -0.11432 5.21058 66 -0.11452 5.47193 67 -0.11462 5.73330 -------------------------------------------------------------------------- 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 0.853286 1.504941 0.628357 2 1 0 0.882941 2.584322 0.599311 3 1 0 0.212945 1.117567 1.409041 4 6 0 1.540325 0.733617 -0.217991 5 1 0 2.171722 1.184157 -0.990214 6 6 0 1.538792 -0.734717 -0.218905 7 1 0 2.166955 -1.185613 -0.993553 8 6 0 0.852782 -1.505659 0.628626 9 1 0 0.880171 -2.585063 0.598221 10 1 0 0.215685 -1.117928 1.411775 11 6 0 -2.283883 -0.662812 -0.423874 12 1 0 -1.471137 -1.256576 -0.823418 13 1 0 -3.091188 -1.260731 -0.024579 14 6 0 -2.283483 0.664553 -0.424450 15 1 0 -1.470398 1.257483 -0.824542 16 1 0 -3.090427 1.263304 -0.025673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081463 1.804419 0.000000 4 C 1.335391 2.127263 2.134617 0.000000 5 H 2.112096 2.479517 3.098010 1.094521 0.000000 6 C 2.490751 3.480752 2.799828 1.468335 2.162775 7 H 3.405202 4.289326 3.859436 2.162777 2.369777 8 C 3.010600 4.090197 2.810649 2.490750 3.405196 9 H 4.090203 5.169385 3.848647 3.480753 4.289318 10 H 2.810644 3.848634 2.235499 2.799827 3.859434 11 C 3.955777 4.649685 3.572601 4.076393 4.856383 12 H 3.890574 4.724229 3.668318 3.660098 4.388100 13 H 4.861496 5.564834 4.316117 5.046360 5.882869 14 C 3.413791 3.841854 3.130345 3.830001 4.520943 15 H 2.751665 3.053861 2.800377 3.115573 3.646624 16 H 4.004874 4.233597 3.604429 4.664914 5.350403 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.127265 2.479519 1.080179 0.000000 10 H 2.134615 3.098006 1.081457 1.804410 0.000000 11 C 3.828842 4.517501 3.414208 3.840698 3.134419 12 H 3.114072 3.642759 2.751558 3.051980 2.803690 13 H 4.663815 5.347207 4.005192 4.232426 3.608173 14 C 4.075536 4.853184 3.956633 4.649147 3.576982 15 H 3.659356 4.384931 3.891506 4.723832 3.672407 16 H 5.045701 5.879970 4.862526 5.564604 4.320521 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327365 2.123633 2.125795 0.000000 15 H 2.123635 2.514059 3.099726 1.082934 0.000000 16 H 2.125794 3.099725 2.524036 1.081057 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260633 1.9641331 1.4819752 ********************************************************************** 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 4.324453 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114547 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 4.324441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845162 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288565 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851815 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859953 0.000000 0.000000 0.000000 14 C 0.000000 4.288597 0.000000 0.000000 15 H 0.000000 0.000000 0.851812 0.000000 16 H 0.000000 0.000000 0.000000 0.859951 Mulliken charges: 1 1 C -0.324453 2 H 0.147425 3 H 0.154857 4 C -0.114547 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324441 9 H 0.147424 10 H 0.154838 11 C -0.288565 12 H 0.148185 13 H 0.140047 14 C -0.288597 15 H 0.148188 16 H 0.140049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 4 C 0.022520 6 C 0.022523 8 C -0.022180 11 C -0.000333 14 C -0.000359 APT charges: 1 1 C -0.324453 2 H 0.147425 3 H 0.154857 4 C -0.114547 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324441 9 H 0.147424 10 H 0.154838 11 C -0.288565 12 H 0.148185 13 H 0.140047 14 C -0.288597 15 H 0.148188 16 H 0.140049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 4 C 0.022520 6 C 0.022523 8 C -0.022180 11 C -0.000333 14 C -0.000359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329665054070D+02 E-N=-2.239811038172D+02 KE=-2.079568077818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.010 0.007 52.733 -15.583 -0.004 24.004 This type of calculation cannot be archived. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:43:50 2017.